------- FeTe.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.31616 *10**21 V / m**2 V20 TOT/SRF= -0.27380 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15808 0.00000 0.00000 0.15808 0.00000 0.00000 0.00000 0.15808 0.00000 0.00000 0.15808 0.00000 0.00000 0.00000 -0.31616 0.00000 0.00000 -0.31616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.43584 *10**21 V / m**2 V20 TOT/SRF= -7.30566 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21792 0.00000 0.00000 4.21792 0.00000 0.00000 0.00000 4.21792 0.00000 0.00000 4.21792 0.00000 0.00000 0.00000 -8.43584 0.00000 0.00000 -8.43584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.515 0.000 0.000 813.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393993E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393993E-03 :DEN : DENSITY INTEGRALS = -12809.021901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48969 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22337 -0.48969 -0.73368 v5,v5c,v5x 0.13006 0.64146 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294257 -3.5294257 -3.5221904 -3.5221904 -3.5208157 :EIG00006: -3.5192141 -2.2574027 -2.2573774 -2.2561620 -2.2560727 :EIG00011: -2.2559245 -2.2559245 -2.2556800 -2.2556800 -2.2545750 :EIG00016: -2.2545330 -0.4890698 -0.3860371 0.0059181 0.1518207 :EIG00021: 0.1871509 0.1871509 0.2042411 0.2761482 0.2761482 :EIG00026: 0.2851422 0.3164943 0.3705098 0.3891241 0.3891241 :EIG00031: 0.4141377 0.4577471 0.5912074 0.5912074 0.6901517 :EIG00036: 0.7931117 0.7965674 0.8607596 0.8607596 0.8678760 :EIG00041: 1.1333553 1.1475402 1.1559554 1.3369072 1.3369072 :EIG00046: 1.3717200 1.4053074 1.4336264 1.4336264 1.4612337 :EIG00051: 1.5464501 1.5464501 1.6408719 1.6982630 1.7050397 :EIG00056: 1.7050397 1.7075504 1.7298386 1.7628836 1.8655176 :EIG00061: 1.9272147 1.9272147 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155622 0.210249 2.00000000 :BAN00023: 23 0.181158 0.225026 2.00000000 :BAN00024: 24 0.209289 0.290993 2.00000000 :BAN00025: 25 0.238469 0.290993 2.00000000 :BAN00026: 26 0.239076 0.321767 2.00000000 :BAN00027: 27 0.264319 0.329057 2.00000000 :BAN00028: 28 0.272761 0.370519 1.96154331 :BAN00029: 29 0.313896 0.400169 1.89370689 :BAN00030: 30 0.314838 0.413446 1.81853396 :BAN00031: 31 0.345501 0.471092 0.21115576 :BAN00032: 32 0.346068 0.484516 0.11506008 :BAN00033: 33 0.420097 0.591207 0.00000000 :BAN00034: 34 0.420217 0.591207 0.00000000 :BAN00035: 35 0.678153 0.857352 0.00000000 :BAN00036: 36 0.679491 0.877155 0.00000000 :BAN00037: 37 0.699240 0.914489 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86478 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46556 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.260337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2466 0.0328 2.1665 4.3542 0.0000 1.3449 1.1816 1.3067 2.4132 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4880 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3709 0.1285 0.4585 0.1828 6.1868 0.3022 0.0265 0.2245 :VZZ001: EFG INSIDE SPHERE 1 = -0.216393 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7627 9.9765 0.0151 0.6071 1.1555 0.0000 1.9958 1.9935 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1272 0.1499 1.7481 0.1779 0.0543 0.2604 0.0149 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.223637 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.082345494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421888617 Ry :2S 001: 2S -59.346414567 Ry :2PP001: 2P* -51.048527989 Ry :2P 001: 2P -50.131114788 Ry :3S 001: 3S -6.017756319 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.932 0.000 0.000 -860.932 :1S 002: 1S -2322.267906386 Ry :2S 002: 2S -355.324161722 Ry :2PP002: 2P* -332.849307109 Ry :2P 002: 2P -312.674367638 Ry :3S 002: 3S -70.068412477 Ry :3PP002: 3P* -60.830553423 Ry :3P 002: 3P -57.070245396 Ry :3DD002: 3D* -40.782113154 Ry :3D 002: 3D -39.995830675 Ry :4S 002: 4S -11.267827686 Ry :4PP002: 4P* -8.094066794 Ry :4P 002: 4P -7.380629775 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865000 0.000000 14883.104478 14888.969478 :RTO002: 2 114.753157 0.000000 226135.407266 226250.160422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4115676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2598197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0315150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0056797 :DIS : CHARGE DISTANCE ( 0.0075457 for atom 1 spin 1) 0.0066127 :BIG check (qbig,qrms,qtot) 0.252D-02 0.472D-02 0.661D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0007979 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0014061 :REDuction and DMIX in Broyd: 1.0869 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4077305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.417 0.000 0.000 -47.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.417000000 partial forces ------- FeTe.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40811E+00 :EFG001: EFG = -0.31360 *10**21 V / m**2 V20 TOT/SRF= -0.27159 0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15680 0.00000 0.00000 0.15680 0.00000 0.00000 0.00000 0.15680 0.00000 0.00000 0.15680 0.00000 0.00000 0.00000 -0.31360 0.00000 0.00000 -0.31360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.42925 *10**21 V / m**2 V20 TOT/SRF= -7.29995 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21463 0.00000 0.00000 4.21463 0.00000 0.00000 0.00000 4.21463 0.00000 0.00000 4.21463 0.00000 0.00000 0.00000 -8.42925 0.00000 0.00000 -8.42925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.951 0.000 0.000 818.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392435E-03 :DEN : DENSITY INTEGRALS = -12809.015654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48999 0.64168 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22365 -0.48999 -0.73367 v5,v5c,v5x 0.13026 0.64168 -0.51142 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01102 0.71255 -0.70153 v5,v5c,v5x 0.01102 0.71255 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5297953 -3.5297953 -3.5225621 -3.5225621 -3.5211919 :EIG00006: -3.5195909 -2.2572770 -2.2572517 -2.2560360 -2.2559466 :EIG00011: -2.2558037 -2.2558037 -2.2555592 -2.2555592 -2.2544554 :EIG00016: -2.2544134 -0.4890544 -0.3860101 0.0058778 0.1515962 :EIG00021: 0.1869303 0.1869303 0.2039219 0.2760055 0.2760055 :EIG00026: 0.2848971 0.3161992 0.3701606 0.3889387 0.3889387 :EIG00031: 0.4137836 0.4577794 0.5911537 0.5911537 0.6901162 :EIG00036: 0.7930109 0.7965062 0.8607094 0.8607094 0.8678553 :EIG00041: 1.1333167 1.1475294 1.1559593 1.3368379 1.3368379 :EIG00046: 1.3717960 1.4053401 1.4336745 1.4336745 1.4612191 :EIG00051: 1.5464478 1.5464478 1.6408962 1.6982896 1.7050483 :EIG00056: 1.7050483 1.7074750 1.7298014 1.7628567 1.8654840 :EIG00061: 1.9271761 1.9271761 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155542 0.210161 2.00000000 :BAN00023: 23 0.181056 0.224980 2.00000000 :BAN00024: 24 0.209215 0.290787 2.00000000 :BAN00025: 25 0.238179 0.290787 2.00000000 :BAN00026: 26 0.238794 0.321458 2.00000000 :BAN00027: 27 0.264035 0.328888 2.00000000 :BAN00028: 28 0.272485 0.370170 1.96125130 :BAN00029: 29 0.313565 0.400003 1.89470867 :BAN00030: 30 0.314505 0.413291 1.81867137 :BAN00031: 31 0.345164 0.470960 0.21065366 :BAN00032: 32 0.345732 0.484408 0.11471500 :BAN00033: 33 0.419830 0.591154 0.00000000 :BAN00034: 34 0.419952 0.591154 0.00000000 :BAN00035: 35 0.678090 0.857335 0.00000000 :BAN00036: 36 0.679430 0.877128 0.00000000 :BAN00037: 37 0.699172 0.914412 0.00000000 Energy to separate low and high energystates: -0.04412 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.262566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4511 6.5207 6.2487 0.0328 2.1665 4.3542 0.0000 1.3453 1.1821 1.3070 2.4143 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4883 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3709 0.1284 0.4585 0.1826 6.1888 0.3019 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.224171 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7616 9.9765 0.0151 0.6068 1.1548 0.0000 1.9958 1.9935 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2557 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1273 0.1498 1.7470 0.1778 0.0543 0.2601 0.0149 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.241336 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088935484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422364473 Ry :2S 001: 2S -59.346873977 Ry :2PP001: 2P* -51.048990509 Ry :2P 001: 2P -50.131577012 Ry :3S 001: 3S -6.018135791 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.748 0.000 0.000 -864.748 :1S 002: 1S -2322.267741124 Ry :2S 002: 2S -355.324003862 Ry :2PP002: 2P* -332.849147948 Ry :2P 002: 2P -312.674208877 Ry :3S 002: 3S -70.068264663 Ry :3PP002: 3P* -60.830405156 Ry :3P 002: 3P -57.070097620 Ry :3DD002: 3D* -40.781964213 Ry :3D 002: 3D -39.995681896 Ry :4S 002: 4S -11.267696840 Ry :4PP002: 4P* -8.093937229 Ry :4P 002: 4P -7.380501219 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.866540 0.000000 14883.106436 14888.972975 :RTO002: 2 114.749773 0.000000 226135.405245 226250.155019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4092539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2620484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0304430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4077305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045706 :DIS : CHARGE DISTANCE ( 0.0060880 for atom 1 spin 1) 0.0053293 :BIG check (qbig,qrms,qtot) 0.203D-02 0.381D-02 0.533D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0006939 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0011420 :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8414 Expected 1.0000 Next 0.7912 All 0.8154 :INFO : Bounds 0.307D-01 0.200D+00 0.126D+00 0.307D-01 :DIRM : MEMORY 1/8 RESCALE 4.027 RED 0.841 PRED 1.000 NEXT 0.791 :INFO : DMIXM and Projections 0.307D-01 0.791D+00 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.533D-03 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.528D-02 |PRATT|= 0.214D-02 ANGLE= 2.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4082691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.797 0.000 0.000 -45.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.797000000 partial forces ------- FeTe.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = -0.30646 *10**21 V / m**2 V20 TOT/SRF= -0.26540 0.00925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15323 0.00000 0.00000 0.15323 0.00000 0.00000 0.00000 0.15323 0.00000 0.00000 0.15323 0.00000 0.00000 0.00000 -0.30646 0.00000 0.00000 -0.30646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10710E+00 :EFG002: EFG = -8.41096 *10**21 V / m**2 V20 TOT/SRF= -7.28410 0.01428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20548 0.00000 0.00000 4.20548 0.00000 0.00000 0.00000 4.20548 0.00000 0.00000 4.20548 0.00000 0.00000 0.00000 -8.41096 0.00000 0.00000 -8.41096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 831.580 0.000 0.000 831.580 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387975E-03 :DEN : DENSITY INTEGRALS = -12809.006915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49069 0.64221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22431 -0.49069 -0.73362 v5,v5c,v5x 0.13073 0.64221 -0.51148 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71258 -0.70155 v5,v5c,v5x 0.01103 0.71258 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5305749 -3.5305749 -3.5233460 -3.5233460 -3.5219953 :EIG00006: -3.5203955 -2.2569789 -2.2569539 -2.2557368 -2.2556475 :EIG00011: -2.2555191 -2.2555191 -2.2552757 -2.2552757 -2.2541731 :EIG00016: -2.2541313 -0.4890185 -0.3859559 0.0057834 0.1511005 :EIG00021: 0.1864499 0.1864499 0.2032288 0.2756967 0.2756967 :EIG00026: 0.2843715 0.3155619 0.3694172 0.3885473 0.3885473 :EIG00031: 0.4130380 0.4578677 0.5910799 0.5910799 0.6900383 :EIG00036: 0.7928776 0.7964260 0.8605951 0.8605951 0.8678107 :EIG00041: 1.1333967 1.1475846 1.1559941 1.3366840 1.3366840 :EIG00046: 1.3719776 1.4055767 1.4338641 1.4338641 1.4611817 :EIG00051: 1.5466601 1.5466601 1.6409792 1.6983657 1.7051640 :EIG00056: 1.7051640 1.7074891 1.7302348 1.7628701 1.8655635 :EIG00061: 1.9274266 1.9274266 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155367 0.209979 2.00000000 :BAN00023: 23 0.180835 0.224885 2.00000000 :BAN00024: 24 0.209064 0.290341 2.00000000 :BAN00025: 25 0.237521 0.290341 2.00000000 :BAN00026: 26 0.238183 0.320790 2.00000000 :BAN00027: 27 0.263413 0.328532 2.00000000 :BAN00028: 28 0.271884 0.369427 1.96063267 :BAN00029: 29 0.312849 0.399650 1.89683258 :BAN00030: 30 0.313785 0.412960 1.81898494 :BAN00031: 31 0.344437 0.470696 0.20957004 :BAN00032: 32 0.345009 0.484197 0.11397977 :BAN00033: 33 0.419270 0.591080 0.00000000 :BAN00034: 34 0.419396 0.591080 0.00000000 :BAN00035: 35 0.677996 0.857347 0.00000000 :BAN00036: 36 0.679342 0.877116 0.00000000 :BAN00037: 37 0.699061 0.914298 0.00000000 Energy to separate low and high energystates: -0.04422 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86387 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4513 6.5208 6.2531 0.0328 2.1665 4.3543 0.0000 1.3462 1.1830 1.3074 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0803 -0.4409 6.0623 -3.4891 0.0600 -0.4566 0.0064 -0.7419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3710 0.1282 0.4585 0.1823 6.1931 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.244403 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7594 9.9765 0.0151 0.6061 1.1532 0.0000 1.9958 1.9935 1.9941 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1495 -0.3968 0.0147 -0.4415 9.9222 -2.2554 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1277 0.1496 1.7447 0.1775 0.0542 0.2594 0.0148 0.2912 :VZZ002: EFG INSIDE SPHERE 2 = -8.279768 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.102525811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.423291347 Ry :2S 001: 2S -59.347780106 Ry :2PP001: 2P* -51.049900417 Ry :2P 001: 2P -50.132486560 Ry :3S 001: 3S -6.018936169 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 873.585 0.000 0.000 -873.585 :1S 002: 1S -2322.267351880 Ry :2S 002: 2S -355.323632120 Ry :2PP002: 2P* -332.848773175 Ry :2P 002: 2P -312.673835038 Ry :3S 002: 3S -70.067915873 Ry :3PP002: 3P* -60.830055328 Ry :3P 002: 3P -57.069748917 Ry :3DD002: 3D* -40.781612879 Ry :3D 002: 3D -39.995330932 Ry :4S 002: 4S -11.267387042 Ry :4PP002: 4P* -8.093630396 Ry :4P 002: 4P -7.380196721 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.870360 0.000000 14883.109292 14888.979652 :RTO002: 2 114.743592 0.000000 226135.400557 226250.144148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4043531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2668357 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0281061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4082691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021324 :DIS : CHARGE DISTANCE ( 0.0045462 for atom 1 spin 1) 0.0033393 :BIG check (qbig,qrms,qtot) 0.152D-02 0.251D-02 0.334D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37708 DISTAN 0.0004761 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008886 :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7335 Expected 0.7912 Next 0.9056 All 0.7726 :INFO : Bounds 0.397D-01 0.200D+00 0.110D+00 0.397D-01 :DIRM : MEMORY 2/8 RESCALE 4.087 RED 0.734 PRED 0.791 NEXT 0.906 :INFO : DMIXM and Projections 0.397D-01 0.906D+00 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.481D-03 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.619D-02 |PRATT|= 0.215D-02 ANGLE= 9.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4083659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.005 0.000 0.000 -42.005 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -42.005 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -42.005000000 partial forces ------- FeTe.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40742E+00 :EFG001: EFG = -0.29936 *10**21 V / m**2 V20 TOT/SRF= -0.25925 0.00902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14968 0.00000 0.00000 0.14968 0.00000 0.00000 0.00000 0.14968 0.00000 0.00000 0.14968 0.00000 0.00000 0.00000 -0.29936 0.00000 0.00000 -0.29936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10718E+00 :EFG002: EFG = -8.39187 *10**21 V / m**2 V20 TOT/SRF= -7.26758 0.01439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19594 0.00000 0.00000 4.19594 0.00000 0.00000 0.00000 4.19594 0.00000 0.00000 4.19594 0.00000 0.00000 0.00000 -8.39187 0.00000 0.00000 -8.39187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 835.794 0.000 0.000 835.794 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382878E-03 :DEN : DENSITY INTEGRALS = -12809.025997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49100 0.64248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22457 -0.49100 -0.73357 v5,v5c,v5x 0.13096 0.64248 -0.51152 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71258 -0.70156 v5,v5c,v5x 0.01103 0.71258 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5305648 -3.5305648 -3.5233344 -3.5233344 -3.5220274 :EIG00006: -3.5204272 -2.2568392 -2.2568142 -2.2555966 -2.2555073 :EIG00011: -2.2553884 -2.2553884 -2.2551450 -2.2551450 -2.2540450 :EIG00016: -2.2540032 -0.4890003 -0.3859236 0.0057676 0.1510330 :EIG00021: 0.1863961 0.1863961 0.2031606 0.2756772 0.2756772 :EIG00026: 0.2843422 0.3155086 0.3693877 0.3885314 0.3885314 :EIG00031: 0.4130261 0.4579390 0.5911416 0.5911416 0.6900125 :EIG00036: 0.7928736 0.7964356 0.8605637 0.8605637 0.8678033 :EIG00041: 1.1334155 1.1476081 1.1560366 1.3366198 1.3366198 :EIG00046: 1.3720598 1.4056486 1.4339404 1.4339404 1.4611572 :EIG00051: 1.5467048 1.5467048 1.6410219 1.6984225 1.7051880 :EIG00056: 1.7051880 1.7074374 1.7302755 1.7628429 1.8655446 :EIG00061: 1.9274334 1.9274334 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155348 0.210002 2.00000000 :BAN00023: 23 0.180827 0.224893 2.00000000 :BAN00024: 24 0.209094 0.290302 2.00000000 :BAN00025: 25 0.237456 0.290302 2.00000000 :BAN00026: 26 0.238127 0.320735 2.00000000 :BAN00027: 27 0.263330 0.328537 2.00000000 :BAN00028: 28 0.271813 0.369397 1.96056489 :BAN00029: 29 0.312785 0.399631 1.89691120 :BAN00030: 30 0.313726 0.412929 1.81910754 :BAN00031: 31 0.344390 0.470716 0.20943223 :BAN00032: 32 0.344962 0.484225 0.11397495 :BAN00033: 33 0.419269 0.591142 0.00000000 :BAN00034: 34 0.419396 0.591142 0.00000000 :BAN00035: 35 0.678025 0.857379 0.00000000 :BAN00036: 36 0.679373 0.877134 0.00000000 :BAN00037: 37 0.699078 0.914270 0.00000000 Energy to separate low and high energystates: -0.04423 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86384 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4515 6.5210 6.2535 0.0328 2.1665 4.3545 0.0000 1.3463 1.1830 1.3073 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0804 -0.4409 6.0623 -3.4890 0.0600 -0.4565 0.0064 -0.7419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3711 0.1282 0.4587 0.1822 6.1935 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.256555 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7589 9.9765 0.0151 0.6060 1.1529 0.0000 1.9958 1.9935 1.9941 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1493 -0.3967 0.0147 -0.4414 9.9222 -2.2553 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1495 1.7441 0.1775 0.0543 0.2593 0.0149 0.2912 :VZZ002: EFG INSIDE SPHERE 2 = -8.287553 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100563491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422958380 Ry :2S 001: 2S -59.347503156 Ry :2PP001: 2P* -51.049612076 Ry :2P 001: 2P -50.132199307 Ry :3S 001: 3S -6.018924373 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 876.405 0.000 0.000 -876.405 :1S 002: 1S -2322.267184088 Ry :2S 002: 2S -355.323471987 Ry :2PP002: 2P* -332.848611911 Ry :2P 002: 2P -312.673674135 Ry :3S 002: 3S -70.067762300 Ry :3PP002: 3P* -60.829901444 Ry :3P 002: 3P -57.069595370 Ry :3DD002: 3D* -40.781458713 Ry :3D 002: 3D -39.995176872 Ry :4S 002: 4S -11.267245595 Ry :4PP002: 4P* -8.093489982 Ry :4P 002: 4P -7.380057104 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.872414 0.000000 14883.103922 14888.976336 :RTO002: 2 114.741865 0.000000 226135.398900 226250.140765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4039450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2675159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4083659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015312 :DIS : CHARGE DISTANCE ( 0.0033429 for atom 1 spin 1) 0.0024371 :BIG check (qbig,qrms,qtot) 0.111D-02 0.184D-02 0.244D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37705 DISTAN 0.0003845 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0007223 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8103 Expected 0.9056 Next 0.4766 All 0.8126 :INFO : Bounds 0.488D-01 0.200D+00 0.210D+00 0.488D-01 :DIRM : MEMORY 3/8 RESCALE 4.122 RED 0.810 PRED 0.906 NEXT 0.477 :INFO : DMIXM and Projections 0.488D-01 0.477D+00 :DIRP : |BROYD|= 0.446D-02 |PRATT|= 0.482D-03 ANGLE= 2.5 DEGREES :DIRB : |BROYD|= 0.218D-01 |PRATT|= 0.215D-02 ANGLE= 9.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4086802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 40.611 0.000 0.000 -40.611 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -40.611 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -40.611000000 partial forces ------- FeTe.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40663E+00 :EFG001: EFG = -0.27550 *10**21 V / m**2 V20 TOT/SRF= -0.23859 0.00827 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13775 0.00000 0.00000 0.13775 0.00000 0.00000 0.00000 0.13775 0.00000 0.00000 0.13775 0.00000 0.00000 0.00000 -0.27550 0.00000 0.00000 -0.27550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10743E+00 :EFG002: EFG = -8.32305 *10**21 V / m**2 V20 TOT/SRF= -7.20797 0.01474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16153 0.00000 0.00000 4.16153 0.00000 0.00000 0.00000 4.16153 0.00000 0.00000 4.16153 0.00000 0.00000 0.00000 -8.32305 0.00000 0.00000 -8.32305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 846.126 0.000 0.000 846.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4364484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4364484E-03 :DEN : DENSITY INTEGRALS = -12809.090558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49200 0.64333 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22539 -0.49200 -0.73339 v5,v5c,v5x 0.13168 0.64333 -0.51164 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01101 0.71259 -0.70157 v5,v5c,v5x 0.01101 0.71259 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304581 -3.5304581 -3.5232224 -3.5232224 -3.5220755 :EIG00006: -3.5204743 -2.2563916 -2.2563667 -2.2551474 -2.2550578 :EIG00011: -2.2549712 -2.2549712 -2.2547280 -2.2547280 -2.2536369 :EIG00016: -2.2535951 -0.4889371 -0.3858138 0.0057208 0.1508532 :EIG00021: 0.1862584 0.1862584 0.2029990 0.2756412 0.2756412 :EIG00026: 0.2842832 0.3153794 0.3693587 0.3885119 0.3885119 :EIG00031: 0.4130593 0.4581673 0.5913592 0.5913592 0.6899395 :EIG00036: 0.7928855 0.7964764 0.8604690 0.8604690 0.8677835 :EIG00041: 1.1334846 1.1476866 1.1561749 1.3364211 1.3364211 :EIG00046: 1.3723163 1.4058840 1.4341871 1.4341871 1.4610837 :EIG00051: 1.5468552 1.5468552 1.6411632 1.6986062 1.7052686 :EIG00056: 1.7052686 1.7072820 1.7304206 1.7627632 1.8654881 :EIG00061: 1.9274626 1.9274626 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155296 0.210092 2.00000000 :BAN00023: 23 0.180771 0.224932 2.00000000 :BAN00024: 24 0.209204 0.290211 2.00000000 :BAN00025: 25 0.237300 0.290211 2.00000000 :BAN00026: 26 0.237990 0.320605 2.00000000 :BAN00027: 27 0.263107 0.328582 2.00000000 :BAN00028: 28 0.271628 0.369368 1.96039816 :BAN00029: 29 0.312631 0.399596 1.89696382 :BAN00030: 30 0.313592 0.412855 1.81949806 :BAN00031: 31 0.344290 0.470806 0.20910862 :BAN00032: 32 0.344864 0.484336 0.11403134 :BAN00033: 33 0.419316 0.591359 0.00000000 :BAN00034: 34 0.419445 0.591359 0.00000000 :BAN00035: 35 0.678133 0.857492 0.00000000 :BAN00036: 36 0.679488 0.877197 0.00000000 :BAN00037: 37 0.699144 0.914193 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86381 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4519 6.5216 6.2543 0.0329 2.1666 4.3550 0.0000 1.3468 1.1831 1.3068 2.4175 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0625 -3.4889 0.0601 -0.4563 0.0064 -0.7417 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4591 0.1821 6.1942 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.299459 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7574 9.9765 0.0151 0.6056 1.1518 0.0000 1.9958 1.9935 1.9941 3.9931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1487 -0.3966 0.0149 -0.4411 9.9222 -2.2549 0.0002 -2.1062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1283 0.1494 1.7425 0.1775 0.0543 0.2590 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.311870 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092681969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421777672 Ry :2S 001: 2S -59.346499987 Ry :2PP001: 2P* -51.048571891 Ry :2P 001: 2P -50.131162667 Ry :3S 001: 3S -6.018815212 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 883.082 0.000 0.000 -883.082 :1S 002: 1S -2322.266662237 Ry :2S 002: 2S -355.322973341 Ry :2PP002: 2P* -332.848110025 Ry :2P 002: 2P -312.673173295 Ry :3S 002: 3S -70.067280145 Ry :3PP002: 3P* -60.829418482 Ry :3P 002: 3P -57.069113277 Ry :3DD002: 3D* -40.780975266 Ry :3D 002: 3D -39.994693691 Ry :4S 002: 4S -11.266795528 Ry :4PP002: 4P* -8.093042811 Ry :4P 002: 4P -7.379612145 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.878995 0.000000 14883.085869 14888.964865 :RTO002: 2 114.736307 0.000000 226135.394248 226250.130555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2693869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4086802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003536 :DIS : CHARGE DISTANCE ( 0.0008566 for atom 1 spin 1) 0.0006051 :BIG check (qbig,qrms,qtot) 0.286D-03 0.463D-03 0.605D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37684 DISTAN 0.0001844 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003261 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4658 Expected 0.4766 Next 0.9192 All 0.4530 :INFO : Bounds 0.977D-01 0.200D+00 0.109D+00 0.977D-01 :DIRM : MEMORY 4/8 RESCALE 4.118 RED 0.466 PRED 0.477 NEXT 0.919 :INFO : DMIXM and Projections 0.977D-01 0.919D+00 :DIRP : |BROYD|= 0.771D-03 |PRATT|= 0.462D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.328D-02 |PRATT|= 0.194D-02 ANGLE= 17.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 36.956 0.000 0.000 -36.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -36.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -36.956000000 partial forces ------- FeTe.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40671E+00 :EFG001: EFG = -0.27636 *10**21 V / m**2 V20 TOT/SRF= -0.23934 0.00836 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13818 0.00000 0.00000 0.13818 0.00000 0.00000 0.00000 0.13818 0.00000 0.00000 0.13818 0.00000 0.00000 0.00000 -0.27636 0.00000 0.00000 -0.27636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10741E+00 :EFG002: EFG = -8.31135 *10**21 V / m**2 V20 TOT/SRF= -7.19784 0.01475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15568 0.00000 0.00000 4.15568 0.00000 0.00000 0.00000 4.15568 0.00000 0.00000 4.15568 0.00000 0.00000 0.00000 -8.31135 0.00000 0.00000 -8.31135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 837.601 0.000 0.000 837.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4361150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4361150E-03 :DEN : DENSITY INTEGRALS = -12809.087034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49192 0.64322 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22531 -0.49192 -0.73339 v5,v5c,v5x 0.13158 0.64322 -0.51164 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01102 0.71260 -0.70158 v5,v5c,v5x 0.01102 0.71260 -0.70158 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5303883 -3.5303883 -3.5231525 -3.5231525 -3.5220341 :EIG00006: -3.5204329 -2.2564285 -2.2564037 -2.2551840 -2.2550945 :EIG00011: -2.2550093 -2.2550093 -2.2547661 -2.2547661 -2.2536756 :EIG00016: -2.2536337 -0.4889295 -0.3858071 0.0057262 0.1509119 :EIG00021: 0.1863078 0.1863078 0.2030822 0.2756754 0.2756754 :EIG00026: 0.2843126 0.3154227 0.3694331 0.3885446 0.3885446 :EIG00031: 0.4131386 0.4581384 0.5913609 0.5913609 0.6899664 :EIG00036: 0.7929198 0.7964797 0.8604852 0.8604852 0.8677914 :EIG00041: 1.1334861 1.1476780 1.1561575 1.3364527 1.3364527 :EIG00046: 1.3722772 1.4058696 1.4341664 1.4341664 1.4611051 :EIG00051: 1.5468487 1.5468487 1.6411615 1.6985891 1.7052682 :EIG00056: 1.7052682 1.7073121 1.7304242 1.7627882 1.8654964 :EIG00061: 1.9274653 1.9274653 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155312 0.210098 2.00000000 :BAN00023: 23 0.180798 0.224951 2.00000000 :BAN00024: 24 0.209205 0.290258 2.00000000 :BAN00025: 25 0.237376 0.290258 2.00000000 :BAN00026: 26 0.238047 0.320655 2.00000000 :BAN00027: 27 0.263175 0.328595 2.00000000 :BAN00028: 28 0.271683 0.369442 1.96046841 :BAN00029: 29 0.312694 0.399629 1.89668605 :BAN00030: 30 0.313660 0.412891 1.81944449 :BAN00031: 31 0.344349 0.470821 0.20930000 :BAN00032: 32 0.344923 0.484346 0.11410106 :BAN00033: 33 0.419356 0.591361 0.00000000 :BAN00034: 34 0.419483 0.591361 0.00000000 :BAN00035: 35 0.678143 0.857484 0.00000000 :BAN00036: 36 0.679497 0.877201 0.00000000 :BAN00037: 37 0.699151 0.914218 0.00000000 Energy to separate low and high energystates: -0.04427 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86387 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4518 6.5216 6.2539 0.0329 2.1666 4.3549 0.0000 1.3468 1.1830 1.3067 2.4174 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0625 -3.4889 0.0601 -0.4563 0.0064 -0.7417 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4591 0.1822 6.1938 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.305252 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7576 9.9765 0.0151 0.6056 1.1520 0.0000 1.9958 1.9935 1.9941 3.9931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1488 -0.3966 0.0148 -0.4412 9.9222 -2.2549 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1283 0.1495 1.7428 0.1775 0.0543 0.2591 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.312083 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091707182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421812790 Ry :2S 001: 2S -59.346494104 Ry :2PP001: 2P* -51.048571856 Ry :2P 001: 2P -50.131162109 Ry :3S 001: 3S -6.018756219 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 876.857 0.000 0.000 -876.857 :1S 002: 1S -2322.266742233 Ry :2S 002: 2S -355.323048179 Ry :2PP002: 2P* -332.848186035 Ry :2P 002: 2P -312.673248961 Ry :3S 002: 3S -70.067343129 Ry :3PP002: 3P* -60.829481979 Ry :3P 002: 3P -57.069176216 Ry :3DD002: 3D* -40.781039760 Ry :3D 002: 3D -39.994757995 Ry :4S 002: 4S -11.266839920 Ry :4PP002: 4P* -8.093085967 Ry :4P 002: 4P -7.379654303 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.878385 0.000000 14883.087188 14888.965573 :RTO002: 2 114.736154 0.000000 226135.396185 226250.132339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4034721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001533 :DIS : CHARGE DISTANCE ( 0.0008107 for atom 1 spin 1) 0.0004820 :BIG check (qbig,qrms,qtot) 0.270D-03 0.413D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001390 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002821 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8112 Expected 0.9192 Next 0.1884 All 0.8589 :INFO : Bounds 0.114D+00 0.200D+00 0.531D+00 0.114D+00 :DIRM : MEMORY 5/8 RESCALE 4.161 RED 0.811 PRED 0.919 NEXT 0.188 :INFO : DMIXM and Projections 0.114D+00 0.188D+00 :DIRP : |BROYD|= 0.323D-02 |PRATT|= 0.409D-03 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.195D-02 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 39.256 0.000 0.000 -39.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -39.256 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -39.256000000 partial forces ------- FeTe.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40687E+00 :EFG001: EFG = -0.28340 *10**21 V / m**2 V20 TOT/SRF= -0.24543 0.00854 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14170 0.00000 0.00000 0.14170 0.00000 0.00000 0.00000 0.14170 0.00000 0.00000 0.14170 0.00000 0.00000 0.00000 -0.28340 0.00000 0.00000 -0.28340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10742E+00 :EFG002: EFG = -8.26115 *10**21 V / m**2 V20 TOT/SRF= -7.15437 0.01481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13058 0.00000 0.00000 4.13058 0.00000 0.00000 0.00000 4.13058 0.00000 0.00000 4.13058 0.00000 0.00000 0.00000 -8.26115 0.00000 0.00000 -8.26115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.966 0.000 0.000 810.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346614E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346614E-03 :DEN : DENSITY INTEGRALS = -12809.066975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49186 0.64299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22524 -0.49186 -0.73337 v5,v5c,v5x 0.13134 0.64299 -0.51164 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01105 0.71265 -0.70160 v5,v5c,v5x 0.01105 0.71265 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304253 -3.5304253 -3.5231910 -3.5231910 -3.5221721 :EIG00006: -3.5205714 -2.2564809 -2.2564560 -2.2552345 -2.2551453 :EIG00011: -2.2550695 -2.2550695 -2.2548262 -2.2548262 -2.2537386 :EIG00016: -2.2536967 -0.4888932 -0.3857659 0.0057140 0.1509497 :EIG00021: 0.1863178 0.1863178 0.2031375 0.2756878 0.2756878 :EIG00026: 0.2842312 0.3153530 0.3694283 0.3885211 0.3885211 :EIG00031: 0.4131494 0.4580550 0.5913219 0.5913219 0.6900370 :EIG00036: 0.7929652 0.7964429 0.8605064 0.8605064 0.8678046 :EIG00041: 1.1334610 1.1476381 1.1560948 1.3365156 1.3365156 :EIG00046: 1.3721877 1.4058385 1.4341246 1.4341246 1.4611715 :EIG00051: 1.5468209 1.5468209 1.6411778 1.6985452 1.7052732 :EIG00056: 1.7052732 1.7073635 1.7304060 1.7628621 1.8655004 :EIG00061: 1.9274445 1.9274445 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155305 0.210048 2.00000000 :BAN00023: 23 0.180787 0.224981 2.00000000 :BAN00024: 24 0.209148 0.290268 2.00000000 :BAN00025: 25 0.237404 0.290268 2.00000000 :BAN00026: 26 0.238034 0.320596 2.00000000 :BAN00027: 27 0.263203 0.328508 2.00000000 :BAN00028: 28 0.271673 0.369438 1.96051251 :BAN00029: 29 0.312665 0.399619 1.89648369 :BAN00030: 30 0.313646 0.412904 1.81933250 :BAN00031: 31 0.344304 0.470771 0.20958952 :BAN00032: 32 0.344878 0.484295 0.11408178 :BAN00033: 33 0.419289 0.591322 0.00000000 :BAN00034: 34 0.419417 0.591322 0.00000000 :BAN00035: 35 0.678129 0.857450 0.00000000 :BAN00036: 36 0.679482 0.877188 0.00000000 :BAN00037: 37 0.699122 0.914250 0.00000000 Energy to separate low and high energystates: -0.04429 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86386 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4518 6.5214 6.2542 0.0328 2.1666 4.3548 0.0000 1.3471 1.1828 1.3066 2.4177 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4407 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4590 0.1822 6.1941 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.330099 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7577 9.9765 0.0151 0.6057 1.1520 0.0000 1.9958 1.9935 1.9941 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1281 0.1495 1.7430 0.1775 0.0543 0.2592 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.325972 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093626929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422355025 Ry :2S 001: 2S -59.346857565 Ry :2PP001: 2P* -51.048961505 Ry :2P 001: 2P -50.131549401 Ry :3S 001: 3S -6.018838701 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.350 0.000 0.000 -857.350 :1S 002: 1S -2322.266924907 Ry :2S 002: 2S -355.323217693 Ry :2PP002: 2P* -332.848358825 Ry :2P 002: 2P -312.673420802 Ry :3S 002: 3S -70.067477136 Ry :3PP002: 3P* -60.829617513 Ry :3P 002: 3P -57.069310075 Ry :3DD002: 3D* -40.781178408 Ry :3D 002: 3D -39.994896068 Ry :4S 002: 4S -11.266916973 Ry :4PP002: 4P* -8.093159206 Ry :4P 002: 4P -7.379724458 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.877271 0.000000 14883.094098 14888.971369 :RTO002: 2 114.733441 0.000000 226135.401858 226250.135299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001759 :DIS : CHARGE DISTANCE ( 0.0001759 for atom 2 spin 1) 0.0001586 :BIG check (qbig,qrms,qtot) 0.586D-04 0.113D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37591 DISTAN 0.0000507 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000435 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.2799 Expected 0.1884 Next 0.8303 All 0.1674 :INFO : Bounds 0.227D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 6/8 RESCALE 3.866 RED 0.280 PRED 0.188 NEXT 0.830 :INFO : DMIXM and Projections 0.120D+00 0.830D+00 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.147D-03 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.344D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.384 0.000 0.000 -46.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.384000000 partial forces ------- FeTe.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40687E+00 :EFG001: EFG = -0.28934 *10**21 V / m**2 V20 TOT/SRF= -0.25058 0.00853 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14467 0.00000 0.00000 0.14467 0.00000 0.00000 0.00000 0.14467 0.00000 0.00000 0.14467 0.00000 0.00000 0.00000 -0.28934 0.00000 0.00000 -0.28934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10741E+00 :EFG002: EFG = -8.26324 *10**21 V / m**2 V20 TOT/SRF= -7.15617 0.01480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13162 0.00000 0.00000 4.13162 0.00000 0.00000 0.00000 4.13162 0.00000 0.00000 4.13162 0.00000 0.00000 0.00000 -8.26324 0.00000 0.00000 -8.26324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.507 0.000 0.000 813.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346617E-03 :DEN : DENSITY INTEGRALS = -12809.065545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49187 0.64300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22524 -0.49187 -0.73337 v5,v5c,v5x 0.13135 0.64300 -0.51164 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01105 0.71265 -0.70160 v5,v5c,v5x 0.01105 0.71265 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304331 -3.5304331 -3.5231989 -3.5231989 -3.5221619 :EIG00006: -3.5205612 -2.2564950 -2.2564700 -2.2552486 -2.2551594 :EIG00011: -2.2550826 -2.2550826 -2.2548393 -2.2548393 -2.2537513 :EIG00016: -2.2537094 -0.4889003 -0.3857750 0.0057143 0.1509434 :EIG00021: 0.1863167 0.1863167 0.2031302 0.2756848 0.2756848 :EIG00026: 0.2842364 0.3153580 0.3694191 0.3885208 0.3885208 :EIG00031: 0.4131403 0.4580565 0.5913185 0.5913185 0.6900315 :EIG00036: 0.7929586 0.7964434 0.8605056 0.8605056 0.8678033 :EIG00041: 1.1334613 1.1476397 1.1560957 1.3365132 1.3365132 :EIG00046: 1.3721870 1.4058356 1.4341221 1.4341221 1.4611661 :EIG00051: 1.5468192 1.5468192 1.6411799 1.6985448 1.7052718 :EIG00056: 1.7052718 1.7073597 1.7304028 1.7628601 1.8654996 :EIG00061: 1.9274447 1.9274447 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155304 0.210047 2.00000000 :BAN00023: 23 0.180787 0.224974 2.00000000 :BAN00024: 24 0.209149 0.290266 2.00000000 :BAN00025: 25 0.237404 0.290266 2.00000000 :BAN00026: 26 0.238034 0.320600 2.00000000 :BAN00027: 27 0.263199 0.328511 2.00000000 :BAN00028: 28 0.271673 0.369428 1.96050912 :BAN00029: 29 0.312665 0.399618 1.89656487 :BAN00030: 30 0.313643 0.412901 1.81932360 :BAN00031: 31 0.344307 0.470770 0.20954451 :BAN00032: 32 0.344880 0.484294 0.11407705 :BAN00033: 33 0.419289 0.591318 0.00000000 :BAN00034: 34 0.419417 0.591318 0.00000000 :BAN00035: 35 0.678129 0.857450 0.00000000 :BAN00036: 36 0.679482 0.877186 0.00000000 :BAN00037: 37 0.699121 0.914248 0.00000000 Energy to separate low and high energystates: -0.04429 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4518 6.5214 6.2542 0.0328 2.1666 4.3548 0.0000 1.3471 1.1829 1.3066 2.4176 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4407 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4590 0.1822 6.1941 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.325480 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7578 9.9765 0.0151 0.6057 1.1521 0.0000 1.9958 1.9935 1.9941 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1281 0.1495 1.7430 0.1775 0.0543 0.2592 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.324443 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093999618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422374429 Ry :2S 001: 2S -59.346872762 Ry :2PP001: 2P* -51.048977479 Ry :2P 001: 2P -50.131565303 Ry :3S 001: 3S -6.018840905 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.291 0.000 0.000 -859.291 :1S 002: 1S -2322.266930696 Ry :2S 002: 2S -355.323224613 Ry :2PP002: 2P* -332.848365430 Ry :2P 002: 2P -312.673427497 Ry :3S 002: 3S -70.067487565 Ry :3PP002: 3P* -60.829627797 Ry :3P 002: 3P -57.069320503 Ry :3DD002: 3D* -40.781188371 Ry :3D 002: 3D -39.994906083 Ry :4S 002: 4S -11.266930522 Ry :4PP002: 4P* -8.093172789 Ry :4P 002: 4P -7.379738092 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.877225 0.000000 14883.094338 14888.971563 :RTO002: 2 114.734181 0.000000 226135.401504 226250.135685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033200 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001275 :DIS : CHARGE DISTANCE ( 0.0001275 for atom 2 spin 1) 0.0001229 :BIG check (qbig,qrms,qtot) 0.425D-04 0.870D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0000386 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000340 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7710 Expected 0.8303 Next 0.1856 All 0.7774 :INFO : Bounds 0.155D+00 0.200D+00 0.539D+00 0.155D+00 :DIRM : MEMORY 7/8 RESCALE 3.691 RED 0.771 PRED 0.830 NEXT 0.186 :INFO : DMIXM and Projections 0.155D+00 0.186D+00 :DIRP : |BROYD|= 0.481D-03 |PRATT|= 0.137D-03 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.341D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.784 0.000 0.000 -45.784 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.784 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.784000000 partial forces ------- FeTe.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30483 *10**21 V / m**2 V20 TOT/SRF= -0.26399 0.00850 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15242 0.00000 0.00000 0.15242 0.00000 0.00000 0.00000 0.15242 0.00000 0.00000 0.15242 0.00000 0.00000 0.00000 -0.30483 0.00000 0.00000 -0.30483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26939 *10**21 V / m**2 V20 TOT/SRF= -7.16150 0.01478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13469 0.00000 0.00000 4.13469 0.00000 0.00000 0.00000 4.13469 0.00000 0.00000 4.13469 0.00000 0.00000 0.00000 -8.26939 0.00000 0.00000 -8.26939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.705 0.000 0.000 821.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346678E-03 :DEN : DENSITY INTEGRALS = -12809.064983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49189 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49189 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304381 -3.5304381 -3.5232037 -3.5232037 -3.5221184 :EIG00006: -3.5205176 -2.2565202 -2.2564953 -2.2552739 -2.2551847 :EIG00011: -2.2551052 -2.2551052 -2.2548620 -2.2548620 -2.2537730 :EIG00016: -2.2537311 -0.4889190 -0.3857983 0.0057165 0.1509286 :EIG00021: 0.1863171 0.1863171 0.2031152 0.2756805 0.2756805 :EIG00026: 0.2842598 0.3153802 0.3694053 0.3885266 0.3885266 :EIG00031: 0.4131281 0.4580693 0.5913181 0.5913181 0.6900137 :EIG00036: 0.7929430 0.7964489 0.8605026 0.8605026 0.8677992 :EIG00041: 1.1334668 1.1476481 1.1561035 1.3365016 1.3365016 :EIG00046: 1.3721929 1.4058340 1.4341218 1.4341218 1.4611478 :EIG00051: 1.5468205 1.5468205 1.6411887 1.6985490 1.7052698 :EIG00056: 1.7052698 1.7073466 1.7303999 1.7628522 1.8654976 :EIG00061: 1.9274478 1.9274478 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155302 0.210053 2.00000000 :BAN00023: 23 0.180789 0.224959 2.00000000 :BAN00024: 24 0.209159 0.290265 2.00000000 :BAN00025: 25 0.237403 0.290265 2.00000000 :BAN00026: 26 0.238040 0.320619 2.00000000 :BAN00027: 27 0.263193 0.328531 2.00000000 :BAN00028: 28 0.271681 0.369415 1.96049730 :BAN00029: 29 0.312671 0.399620 1.89673303 :BAN00030: 30 0.313642 0.412898 1.81929499 :BAN00031: 31 0.344323 0.470776 0.20940538 :BAN00032: 32 0.344896 0.484300 0.11406930 :BAN00033: 33 0.419301 0.591318 0.00000000 :BAN00034: 34 0.419429 0.591318 0.00000000 :BAN00035: 35 0.678135 0.857454 0.00000000 :BAN00036: 36 0.679488 0.877186 0.00000000 :BAN00037: 37 0.699124 0.914241 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4518 6.5214 6.2541 0.0328 2.1666 4.3548 0.0000 1.3470 1.1830 1.3067 2.4174 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4590 0.1822 6.1940 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.312995 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7578 9.9765 0.0151 0.6057 1.1521 0.0000 1.9958 1.9935 1.9941 3.9931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1281 0.1495 1.7430 0.1775 0.0543 0.2592 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.319703 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094432496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422359033 Ry :2S 001: 2S -59.346859694 Ry :2PP001: 2P* -51.048964265 Ry :2P 001: 2P -50.131552104 Ry :3S 001: 3S -6.018828637 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.507 0.000 0.000 -865.507 :1S 002: 1S -2322.266919825 Ry :2S 002: 2S -355.323218604 Ry :2PP002: 2P* -332.848358187 Ry :2P 002: 2P -312.673420611 Ry :3S 002: 3S -70.067494811 Ry :3PP002: 3P* -60.829634486 Ry :3P 002: 3P -57.069327762 Ry :3DD002: 3D* -40.781193883 Ry :3D 002: 3D -39.994911798 Ry :4S 002: 4S -11.266952201 Ry :4PP002: 4P* -8.093194954 Ry :4P 002: 4P -7.379760710 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.877257 0.000000 14883.094186 14888.971443 :RTO002: 2 114.736152 0.000000 226135.399893 226250.136045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0000216 for atom 1 spin 1) 0.0000205 :BIG check (qbig,qrms,qtot) 0.720D-05 0.145D-04 0.205D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37585 DISTAN 0.0000063 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000056 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.1637 Expected 0.1856 Next 0.6878 All 0.1641 :INFO : Bounds 0.310D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.164 PRED 0.186 NEXT 0.688 :INFO : DMIXM and Projections 0.145D+00 0.688D+00 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.203D-04 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.697D-04 |PRATT|= 0.522D-04 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268741 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.802 0.000 0.000 -43.802 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.802 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.802000000 partial forces ------- FeTe.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30479 *10**21 V / m**2 V20 TOT/SRF= -0.26396 0.00851 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15240 0.00000 0.00000 0.15240 0.00000 0.00000 0.00000 0.15240 0.00000 0.00000 0.15240 0.00000 0.00000 0.00000 -0.30479 0.00000 0.00000 -0.30479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26958 *10**21 V / m**2 V20 TOT/SRF= -7.16167 0.01478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13479 0.00000 0.00000 4.13479 0.00000 0.00000 0.00000 4.13479 0.00000 0.00000 4.13479 0.00000 0.00000 0.00000 -8.26958 0.00000 0.00000 -8.26958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.894 0.000 0.000 821.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346632E-03 :DEN : DENSITY INTEGRALS = -12809.065705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49189 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49189 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304379 -3.5304379 -3.5232035 -3.5232035 -3.5221191 :EIG00006: -3.5205183 -2.2565162 -2.2564913 -2.2552699 -2.2551806 :EIG00011: -2.2551010 -2.2551010 -2.2548577 -2.2548577 -2.2537687 :EIG00016: -2.2537268 -0.4889181 -0.3857974 0.0057173 0.1509293 :EIG00021: 0.1863172 0.1863172 0.2031157 0.2756808 0.2756808 :EIG00026: 0.2842596 0.3153797 0.3694057 0.3885266 0.3885266 :EIG00031: 0.4131285 0.4580703 0.5913185 0.5913185 0.6900145 :EIG00036: 0.7929435 0.7964487 0.8605034 0.8605034 0.8677990 :EIG00041: 1.1334673 1.1476483 1.1561032 1.3365019 1.3365019 :EIG00046: 1.3721935 1.4058341 1.4341220 1.4341220 1.4611481 :EIG00051: 1.5468213 1.5468213 1.6411896 1.6985490 1.7052701 :EIG00056: 1.7052701 1.7073471 1.7304003 1.7628536 1.8654983 :EIG00061: 1.9274478 1.9274478 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155303 0.210054 2.00000000 :BAN00023: 23 0.180790 0.224960 2.00000000 :BAN00024: 24 0.209159 0.290265 2.00000000 :BAN00025: 25 0.237403 0.290265 2.00000000 :BAN00026: 26 0.238040 0.320619 2.00000000 :BAN00027: 27 0.263193 0.328531 2.00000000 :BAN00028: 28 0.271681 0.369415 1.96049690 :BAN00029: 29 0.312671 0.399620 1.89673048 :BAN00030: 30 0.313642 0.412898 1.81929563 :BAN00031: 31 0.344323 0.470776 0.20940820 :BAN00032: 32 0.344896 0.484300 0.11406879 :BAN00033: 33 0.419301 0.591318 0.00000000 :BAN00034: 34 0.419429 0.591318 0.00000000 :BAN00035: 35 0.678136 0.857455 0.00000000 :BAN00036: 36 0.679489 0.877187 0.00000000 :BAN00037: 37 0.699124 0.914242 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4518 6.5214 6.2541 0.0328 2.1666 4.3548 0.0000 1.3470 1.1830 1.3067 2.4175 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1282 0.4590 0.1822 6.1940 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.313231 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7578 9.9765 0.0151 0.6057 1.1521 0.0000 1.9958 1.9935 1.9941 3.9931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1281 0.1495 1.7430 0.1775 0.0543 0.2592 0.0149 0.2911 :VZZ002: EFG INSIDE SPHERE 2 = -8.319579 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000002 :SUM : SUM OF EIGENVALUES = -83.094338463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6118253243 = 26.1443272959 sum_i Sigma_oo(i)*n(i)/2= 81.7271894497 *n/2= 81.7629736667 :EORB -0.757204906436 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422355678 Ry :2S 001: 2S -59.346858947 Ry :2PP001: 2P* -51.048963202 Ry :2P 001: 2P -50.131551070 Ry :3S 001: 3S -6.018828782 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.655 0.000 0.000 -865.655 :1S 002: 1S -2322.266908742 Ry :2S 002: 2S -355.323208286 Ry :2PP002: 2P* -332.848347695 Ry :2P 002: 2P -312.673410170 Ry :3S 002: 3S -70.067486393 Ry :3PP002: 3P* -60.829625986 Ry :3P 002: 3P -57.069319355 Ry :3DD002: 3D* -40.781185218 Ry :3D 002: 3D -39.994903164 Ry :4S 002: 4S -11.266946965 Ry :4PP002: 4P* -8.093189923 Ry :4P 002: 4P -7.379755846 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.877257 0.000000 14883.094147 14888.971404 :RTO002: 2 114.736030 0.000000 226135.399551 226250.135581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0000152 for atom 1 spin 1) 0.0000132 :BIG check (qbig,qrms,qtot) 0.507D-05 0.946D-05 0.132D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37587 DISTAN 0.0000045 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000036 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.6806 Expected 0.6878 Next 0.3453 All 0.6492 :INFO : Bounds 0.224D+00 0.200D+00 0.290D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.398 RED 0.681 PRED 0.688 NEXT 0.345 :INFO : DMIXM and Projections 0.200D+00 0.345D+00 :DIRP : |BROYD|= 0.517D-04 |PRATT|= 0.192D-04 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.463D-04 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.761 0.000 0.000 -43.761 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.761 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.761000000 partial forces ------- FeTe.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30453 *10**21 V / m**2 V20 TOT/SRF= -0.26373 0.00851 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15227 0.00000 0.00000 0.15227 0.00000 0.00000 0.00000 0.15227 0.00000 0.00000 0.15227 0.00000 0.00000 0.00000 -0.30453 0.00000 0.00000 -0.30453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26985 *10**21 V / m**2 V20 TOT/SRF= -7.16190 0.01477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13492 0.00000 0.00000 4.13492 0.00000 0.00000 0.00000 4.13492 0.00000 0.00000 4.13492 0.00000 0.00000 0.00000 -8.26985 0.00000 0.00000 -8.26985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 822.077 0.000 0.000 822.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431957E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431957E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346562E-03 :DEN : DENSITY INTEGRALS = -12809.066744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49189 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49189 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304371 -3.5304371 -3.5232027 -3.5232027 -3.5221203 :EIG00006: -3.5205195 -2.2565102 -2.2564853 -2.2552639 -2.2551746 :EIG00011: -2.2550946 -2.2550946 -2.2548513 -2.2548513 -2.2537621 :EIG00016: -2.2537202 -0.4889166 -0.3857956 0.0057186 0.1509312 :EIG00021: 0.1863177 0.1863177 0.2031173 0.2756815 0.2756815 :EIG00026: 0.2842592 0.3153791 0.3694070 0.3885268 0.3885268 :EIG00031: 0.4131297 0.4580717 0.5913190 0.5913190 0.6900160 :EIG00036: 0.7929449 0.7964482 0.8605047 0.8605047 0.8677987 :EIG00041: 1.1334681 1.1476485 1.1561024 1.3365027 1.3365027 :EIG00046: 1.3721941 1.4058341 1.4341220 1.4341220 1.4611489 :EIG00051: 1.5468224 1.5468224 1.6411909 1.6985487 1.7052705 :EIG00056: 1.7052705 1.7073483 1.7304009 1.7628562 1.8654996 :EIG00061: 1.9274477 1.9274477 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155304 0.210055 2.00000000 :BAN00023: 23 0.180790 0.224961 2.00000000 :BAN00024: 24 0.209160 0.290266 2.00000000 :BAN00025: 25 0.237404 0.290266 2.00000000 :BAN00026: 26 0.238040 0.320619 2.00000000 :BAN00027: 27 0.263194 0.328531 2.00000000 :BAN00028: 28 0.271681 0.369416 1.96049685 :BAN00029: 29 0.312672 0.399621 1.89672224 :BAN00030: 30 0.313643 0.412899 1.81929671 :BAN00031: 31 0.344323 0.470777 0.20941572 :BAN00032: 32 0.344896 0.484301 0.11406848 :BAN00033: 33 0.419301 0.591319 0.00000000 :BAN00034: 34 0.419429 0.591319 0.00000000 :BAN00035: 35 0.678136 0.857456 0.00000000 :BAN00036: 36 0.679489 0.877188 0.00000000 :BAN00037: 37 0.699124 0.914243 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3552 1.1870 1.3018 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.479338 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6046 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.434891 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106533826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422349475 Ry :2S 001: 2S -59.346857489 Ry :2PP001: 2P* -51.048961171 Ry :2P 001: 2P -50.131549089 Ry :3S 001: 3S -6.018828775 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.804 0.000 0.000 -865.804 :1S 002: 1S -2322.266894127 Ry :2S 002: 2S -355.323194421 Ry :2PP002: 2P* -332.848333656 Ry :2P 002: 2P -312.673396183 Ry :3S 002: 3S -70.067474575 Ry :3PP002: 3P* -60.829614077 Ry :3P 002: 3P -57.069307553 Ry :3DD002: 3D* -40.781173127 Ry :3D 002: 3D -39.994891109 Ry :4S 002: 4S -11.266939207 Ry :4PP002: 4P* -8.093182451 Ry :4P 002: 4P -7.379748602 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876964 0.000000 14883.094084 14888.971048 :RTO002: 2 114.695928 0.000000 226135.399127 226250.095055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0223050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038872 :DIS : CHARGE DISTANCE ( 0.0051044 for atom 1 spin 1) 0.0044958 :BIG check (qbig,qrms,qtot) 0.170D-02 0.321D-02 0.450D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0005923 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008469 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 192.0335 Expected 0.3453 Next 0.0066 All 223.5773 :INFO : Bounds 0.100D+00 0.200D+00 0.152D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.377 RED 192.034 PRED 0.345 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.657D-02 :DIRP : |BROYD|= 0.910D-04 |PRATT|= 0.124D-02 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.517D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.727 0.000 0.000 -43.727 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.727000000 partial forces ------- FeTe.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30307 *10**21 V / m**2 V20 TOT/SRF= -0.26247 0.00851 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15154 0.00000 0.00000 0.15154 0.00000 0.00000 0.00000 0.15154 0.00000 0.00000 0.15154 0.00000 0.00000 0.00000 -0.30307 0.00000 0.00000 -0.30307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26872 *10**21 V / m**2 V20 TOT/SRF= -7.16093 0.01478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13436 0.00000 0.00000 4.13436 0.00000 0.00000 0.00000 4.13436 0.00000 0.00000 4.13436 0.00000 0.00000 0.00000 -8.26872 0.00000 0.00000 -8.26872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.967 0.000 0.000 820.967 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346593E-03 :DEN : DENSITY INTEGRALS = -12809.065658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49189 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49189 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304382 -3.5304382 -3.5232039 -3.5232039 -3.5221249 :EIG00006: -3.5205241 -2.2565135 -2.2564886 -2.2552672 -2.2551779 :EIG00011: -2.2550986 -2.2550986 -2.2548553 -2.2548553 -2.2537665 :EIG00016: -2.2537246 -0.4889161 -0.3857948 0.0057167 0.1509300 :EIG00021: 0.1863164 0.1863164 0.2031163 0.2756808 0.2756808 :EIG00026: 0.2842563 0.3153764 0.3694062 0.3885255 0.3885255 :EIG00031: 0.4131289 0.4580691 0.5913186 0.5913186 0.6900161 :EIG00036: 0.7929449 0.7964480 0.8605033 0.8605033 0.8677994 :EIG00041: 1.1334666 1.1476474 1.1561026 1.3365027 1.3365027 :EIG00046: 1.3721932 1.4058346 1.4341224 1.4341224 1.4611500 :EIG00051: 1.5468211 1.5468211 1.6411887 1.6985488 1.7052704 :EIG00056: 1.7052704 1.7073481 1.7304006 1.7628540 1.8654982 :EIG00061: 1.9274474 1.9274474 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155302 0.210053 2.00000000 :BAN00023: 23 0.180789 0.224961 2.00000000 :BAN00024: 24 0.209158 0.290264 2.00000000 :BAN00025: 25 0.237403 0.290264 2.00000000 :BAN00026: 26 0.238038 0.320616 2.00000000 :BAN00027: 27 0.263193 0.328529 2.00000000 :BAN00028: 28 0.271679 0.369416 1.96049722 :BAN00029: 29 0.312669 0.399620 1.89671409 :BAN00030: 30 0.313641 0.412898 1.81929901 :BAN00031: 31 0.344320 0.470775 0.20942097 :BAN00032: 32 0.344893 0.484299 0.11406872 :BAN00033: 33 0.419299 0.591319 0.00000000 :BAN00034: 34 0.419427 0.591319 0.00000000 :BAN00035: 35 0.678135 0.857454 0.00000000 :BAN00036: 36 0.679488 0.877187 0.00000000 :BAN00037: 37 0.699123 0.914242 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3552 1.1870 1.3018 2.4169 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.480256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6046 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.435687 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106666644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422358057 Ry :2S 001: 2S -59.346860612 Ry :2PP001: 2P* -51.048964925 Ry :2P 001: 2P -50.131552787 Ry :3S 001: 3S -6.018830965 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.950 0.000 0.000 -864.950 :1S 002: 1S -2322.266911543 Ry :2S 002: 2S -355.323210400 Ry :2PP002: 2P* -332.848349983 Ry :2P 002: 2P -312.673412408 Ry :3S 002: 3S -70.067486604 Ry :3PP002: 3P* -60.829626277 Ry :3P 002: 3P -57.069319562 Ry :3DD002: 3D* -40.781185679 Ry :3D 002: 3D -39.994903595 Ry :4S 002: 4S -11.266944890 Ry :4PP002: 4P* -8.093187753 Ry :4P 002: 4P -7.379753591 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876979 0.000000 14883.094158 14888.971137 :RTO002: 2 114.695932 0.000000 226135.399801 226250.095734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0222995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039027 :DIS : CHARGE DISTANCE ( 0.0051179 for atom 1 spin 1) 0.0045103 :BIG check (qbig,qrms,qtot) 0.171D-02 0.322D-02 0.451D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37587 DISTAN 0.0005934 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008486 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0020 Expected 0.0066 Next 0.0043 All 1.0021 :INFO : Bounds 0.998D-01 0.200D+00 0.233D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.340 RED 1.002 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.998D-01 0.430D-02 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.123D-02 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.517D-02 ANGLE= 100.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.983 0.000 0.000 -43.983 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.983 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.983000000 partial forces ------- FeTe.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30314 *10**21 V / m**2 V20 TOT/SRF= -0.26253 0.00852 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15157 0.00000 0.00000 0.15157 0.00000 0.00000 0.00000 0.15157 0.00000 0.00000 0.15157 0.00000 0.00000 0.00000 -0.30314 0.00000 0.00000 -0.30314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26945 *10**21 V / m**2 V20 TOT/SRF= -7.16155 0.01477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13473 0.00000 0.00000 4.13473 0.00000 0.00000 0.00000 4.13473 0.00000 0.00000 4.13473 0.00000 0.00000 0.00000 -8.26945 0.00000 0.00000 -8.26945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.652 0.000 0.000 821.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346457E-03 :DEN : DENSITY INTEGRALS = -12809.067681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49188 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49188 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304362 -3.5304362 -3.5232019 -3.5232019 -3.5221250 :EIG00006: -3.5205242 -2.2565027 -2.2564778 -2.2552564 -2.2551671 :EIG00011: -2.2550870 -2.2550870 -2.2548437 -2.2548437 -2.2537545 :EIG00016: -2.2537126 -0.4889139 -0.3857923 0.0057194 0.1509332 :EIG00021: 0.1863175 0.1863175 0.2031190 0.2756822 0.2756822 :EIG00026: 0.2842568 0.3153764 0.3694086 0.3885263 0.3885263 :EIG00031: 0.4131312 0.4580723 0.5913198 0.5913198 0.6900185 :EIG00036: 0.7929471 0.7964473 0.8605057 0.8605057 0.8677987 :EIG00041: 1.1334684 1.1476481 1.1561013 1.3365037 1.3365037 :EIG00046: 1.3721947 1.4058347 1.4341226 1.4341226 1.4611507 :EIG00051: 1.5468235 1.5468235 1.6411919 1.6985485 1.7052712 :EIG00056: 1.7052712 1.7073499 1.7304018 1.7628590 1.8655007 :EIG00061: 1.9274473 1.9274473 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155306 0.210056 2.00000000 :BAN00023: 23 0.180790 0.224962 2.00000000 :BAN00024: 24 0.209160 0.290266 2.00000000 :BAN00025: 25 0.237406 0.290266 2.00000000 :BAN00026: 26 0.238040 0.320616 2.00000000 :BAN00027: 27 0.263195 0.328530 2.00000000 :BAN00028: 28 0.271680 0.369418 1.96049693 :BAN00029: 29 0.312671 0.399621 1.89670372 :BAN00030: 30 0.313643 0.412899 1.81930032 :BAN00031: 31 0.344321 0.470777 0.20943069 :BAN00032: 32 0.344894 0.484301 0.11406834 :BAN00033: 33 0.419300 0.591320 0.00000000 :BAN00034: 34 0.419428 0.591320 0.00000000 :BAN00035: 35 0.678136 0.857456 0.00000000 :BAN00036: 36 0.679489 0.877189 0.00000000 :BAN00037: 37 0.699124 0.914244 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3552 1.1870 1.3018 2.4169 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4407 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.480868 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6045 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.435129 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106376042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422343193 Ry :2S 001: 2S -59.346855627 Ry :2PP001: 2P* -51.048958732 Ry :2P 001: 2P -50.131546702 Ry :3S 001: 3S -6.018829898 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.486 0.000 0.000 -865.486 :1S 002: 1S -2322.266883439 Ry :2S 002: 2S -355.323183803 Ry :2PP002: 2P* -332.848323031 Ry :2P 002: 2P -312.673385561 Ry :3S 002: 3S -70.067464210 Ry :3PP002: 3P* -60.829603698 Ry :3P 002: 3P -57.069297201 Ry :3DD002: 3D* -40.781162724 Ry :3D 002: 3D -39.994880713 Ry :4S 002: 4S -11.266930664 Ry :4PP002: 4P* -8.093174091 Ry :4P 002: 4P -7.379740382 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876970 0.000000 14883.094005 14888.970974 :RTO002: 2 114.695600 0.000000 226135.398944 226250.094544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0222923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039035 :DIS : CHARGE DISTANCE ( 0.0051117 for atom 1 spin 1) 0.0045076 :BIG check (qbig,qrms,qtot) 0.170D-02 0.322D-02 0.451D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37591 DISTAN 0.0005945 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008494 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0015 Expected 0.0043 Next 0.0023 All 1.0010 :INFO : Bounds 0.997D-01 0.200D+00 0.427D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.304 RED 1.001 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.997D-01 0.234D-02 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.122D-02 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.517D-02 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.834 0.000 0.000 -43.834 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.834 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.834000000 partial forces ------- FeTe.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40686E+00 :EFG001: EFG = -0.30446 *10**21 V / m**2 V20 TOT/SRF= -0.26367 0.00852 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15223 0.00000 0.00000 0.15223 0.00000 0.00000 0.00000 0.15223 0.00000 0.00000 0.15223 0.00000 0.00000 0.00000 -0.30446 0.00000 0.00000 -0.30446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.27049 *10**21 V / m**2 V20 TOT/SRF= -7.16245 0.01477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13524 0.00000 0.00000 4.13524 0.00000 0.00000 0.00000 4.13524 0.00000 0.00000 4.13524 0.00000 0.00000 0.00000 -8.27049 0.00000 0.00000 -8.27049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.925 0.000 0.000 821.925 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346762E-03 :DEN : DENSITY INTEGRALS = -12809.066577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49188 0.64303 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22525 -0.49188 -0.73337 v5,v5c,v5x 0.13138 0.64303 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304349 -3.5304349 -3.5232006 -3.5232006 -3.5221172 :EIG00006: -3.5205164 -2.2565131 -2.2564882 -2.2552668 -2.2551775 :EIG00011: -2.2550972 -2.2550972 -2.2548539 -2.2548539 -2.2537646 :EIG00016: -2.2537228 -0.4889169 -0.3857963 0.0057194 0.1509344 :EIG00021: 0.1863204 0.1863204 0.2031210 0.2756830 0.2756830 :EIG00026: 0.2842615 0.3153823 0.3694100 0.3885284 0.3885284 :EIG00031: 0.4131322 0.4580698 0.5913180 0.5913180 0.6900169 :EIG00036: 0.7929455 0.7964484 0.8605058 0.8605058 0.8677991 :EIG00041: 1.1334678 1.1476480 1.1561015 1.3365047 1.3365047 :EIG00046: 1.3721920 1.4058323 1.4341200 1.4341200 1.4611498 :EIG00051: 1.5468214 1.5468214 1.6411891 1.6985472 1.7052699 :EIG00056: 1.7052699 1.7073501 1.7304003 1.7628566 1.8655004 :EIG00061: 1.9274479 1.9274479 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155305 0.210055 2.00000000 :BAN00023: 23 0.180792 0.224961 2.00000000 :BAN00024: 24 0.209160 0.290268 2.00000000 :BAN00025: 25 0.237408 0.290268 2.00000000 :BAN00026: 26 0.238043 0.320622 2.00000000 :BAN00027: 27 0.263198 0.328532 2.00000000 :BAN00028: 28 0.271684 0.369419 1.96049996 :BAN00029: 29 0.312675 0.399622 1.89671200 :BAN00030: 30 0.313646 0.412901 1.81929276 :BAN00031: 31 0.344326 0.470777 0.20942207 :BAN00032: 32 0.344899 0.484301 0.11407042 :BAN00033: 33 0.419303 0.591318 0.00000000 :BAN00034: 34 0.419430 0.591318 0.00000000 :BAN00035: 35 0.678136 0.857455 0.00000000 :BAN00036: 36 0.679489 0.877188 0.00000000 :BAN00037: 37 0.699124 0.914244 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3551 1.1870 1.3018 2.4168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.479041 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6046 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.434628 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106510747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422354069 Ry :2S 001: 2S -59.346860923 Ry :2PP001: 2P* -51.048964841 Ry :2P 001: 2P -50.131552737 Ry :3S 001: 3S -6.018826646 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.698 0.000 0.000 -865.698 :1S 002: 1S -2322.266894702 Ry :2S 002: 2S -355.323195260 Ry :2PP002: 2P* -332.848334420 Ry :2P 002: 2P -312.673396969 Ry :3S 002: 3S -70.067476257 Ry :3PP002: 3P* -60.829615725 Ry :3P 002: 3P -57.069309236 Ry :3DD002: 3D* -40.781174697 Ry :3D 002: 3D -39.994892691 Ry :4S 002: 4S -11.266941790 Ry :4PP002: 4P* -8.093185071 Ry :4P 002: 4P -7.379751254 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876906 0.000000 14883.094194 14888.971100 :RTO002: 2 114.695953 0.000000 226135.399044 226250.094997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0223222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038662 :DIS : CHARGE DISTANCE ( 0.0050731 for atom 1 spin 1) 0.0044696 :BIG check (qbig,qrms,qtot) 0.169D-02 0.319D-02 0.447D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0005889 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008419 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9909 Expected 0.0023 Next 0.0027 All 0.9911 :INFO : Bounds 0.101D+00 0.200D+00 0.366D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.991 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.273D-02 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.121D-02 ANGLE= 143.1 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.516D-02 ANGLE= 141.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.773 0.000 0.000 -43.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.773000000 partial forces ------- FeTe.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30392 *10**21 V / m**2 V20 TOT/SRF= -0.26320 0.00852 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15196 0.00000 0.00000 0.15196 0.00000 0.00000 0.00000 0.15196 0.00000 0.00000 0.15196 0.00000 0.00000 0.00000 -0.30392 0.00000 0.00000 -0.30392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26975 *10**21 V / m**2 V20 TOT/SRF= -7.16181 0.01477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13487 0.00000 0.00000 4.13487 0.00000 0.00000 0.00000 4.13487 0.00000 0.00000 4.13487 0.00000 0.00000 0.00000 -8.26975 0.00000 0.00000 -8.26975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.805 0.000 0.000 821.805 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431953E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346553E-03 :DEN : DENSITY INTEGRALS = -12809.066978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49188 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49188 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304364 -3.5304364 -3.5232021 -3.5232021 -3.5221219 :EIG00006: -3.5205211 -2.2565083 -2.2564834 -2.2552620 -2.2551727 :EIG00011: -2.2550926 -2.2550926 -2.2548493 -2.2548493 -2.2537601 :EIG00016: -2.2537182 -0.4889156 -0.3857944 0.0057189 0.1509325 :EIG00021: 0.1863181 0.1863181 0.2031187 0.2756820 0.2756820 :EIG00026: 0.2842585 0.3153785 0.3694082 0.3885269 0.3885269 :EIG00031: 0.4131307 0.4580713 0.5913190 0.5913190 0.6900172 :EIG00036: 0.7929459 0.7964479 0.8605052 0.8605052 0.8677988 :EIG00041: 1.1334680 1.1476482 1.1561018 1.3365035 1.3365035 :EIG00046: 1.3721938 1.4058340 1.4341218 1.4341218 1.4611498 :EIG00051: 1.5468225 1.5468225 1.6411908 1.6985483 1.7052706 :EIG00056: 1.7052706 1.7073493 1.7304011 1.7628572 1.8655001 :EIG00061: 1.9274475 1.9274475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155305 0.210055 2.00000000 :BAN00023: 23 0.180791 0.224961 2.00000000 :BAN00024: 24 0.209160 0.290266 2.00000000 :BAN00025: 25 0.237406 0.290266 2.00000000 :BAN00026: 26 0.238040 0.320618 2.00000000 :BAN00027: 27 0.263195 0.328531 2.00000000 :BAN00028: 28 0.271681 0.369417 1.96049763 :BAN00029: 29 0.312672 0.399621 1.89671244 :BAN00030: 30 0.313643 0.412899 1.81929750 :BAN00031: 31 0.344322 0.470777 0.20942349 :BAN00032: 32 0.344896 0.484301 0.11406894 :BAN00033: 33 0.419301 0.591319 0.00000000 :BAN00034: 34 0.419429 0.591319 0.00000000 :BAN00035: 35 0.678136 0.857456 0.00000000 :BAN00036: 36 0.679489 0.877189 0.00000000 :BAN00037: 37 0.699124 0.914243 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3552 1.1870 1.3018 2.4169 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.479949 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6046 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.434977 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106480345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422349253 Ry :2S 001: 2S -59.346858088 Ry :2PP001: 2P* -51.048961678 Ry :2P 001: 2P -50.131549605 Ry :3S 001: 3S -6.018828949 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.601 0.000 0.000 -865.601 :1S 002: 1S -2322.266891326 Ry :2S 002: 2S -355.323191635 Ry :2PP002: 2P* -332.848330869 Ry :2P 002: 2P -312.673393397 Ry :3S 002: 3S -70.067471850 Ry :3PP002: 3P* -60.829611350 Ry :3P 002: 3P -57.069304832 Ry :3DD002: 3D* -40.781170394 Ry :3D 002: 3D -39.994888377 Ry :4S 002: 4S -11.266936966 Ry :4PP002: 4P* -8.093180261 Ry :4P 002: 4P -7.379746450 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876954 0.000000 14883.094087 14888.971042 :RTO002: 2 114.695811 0.000000 226135.399083 226250.094893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0223035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038899 :DIS : CHARGE DISTANCE ( 0.0051013 for atom 1 spin 1) 0.0044956 :BIG check (qbig,qrms,qtot) 0.170D-02 0.321D-02 0.450D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0005925 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008470 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0061 Expected 0.0027 Next 0.0028 All 1.0061 :INFO : Bounds 0.100D+00 0.200D+00 0.359D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.235 RED 1.006 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.278D-02 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.119D-02 ANGLE= 146.4 DEGREES :DIRB : |BROYD|= 0.783D-04 |PRATT|= 0.516D-02 ANGLE= 139.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4091024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.796 0.000 0.000 -43.796 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.796 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.796000000 partial forces ------- FeTe.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40685E+00 :EFG001: EFG = -0.30378 *10**21 V / m**2 V20 TOT/SRF= -0.26308 0.00851 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15189 0.00000 0.00000 0.15189 0.00000 0.00000 0.00000 0.15189 0.00000 0.00000 0.15189 0.00000 0.00000 0.00000 -0.30378 0.00000 0.00000 -0.30378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10740E+00 :EFG002: EFG = -8.26957 *10**21 V / m**2 V20 TOT/SRF= -7.16166 0.01477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13479 0.00000 0.00000 4.13479 0.00000 0.00000 0.00000 4.13479 0.00000 0.00000 4.13479 0.00000 0.00000 0.00000 -8.26957 0.00000 0.00000 -8.26957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.837 0.000 0.000 821.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4346468E-03 :DEN : DENSITY INTEGRALS = -12809.067132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49189 0.64304 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22526 -0.49189 -0.73337 v5,v5c,v5x 0.13139 0.64304 -0.51165 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304370 -3.5304370 -3.5232027 -3.5232027 -3.5221238 :EIG00006: -3.5205231 -2.2565065 -2.2564816 -2.2552601 -2.2551709 :EIG00011: -2.2550909 -2.2550909 -2.2548476 -2.2548476 -2.2537584 :EIG00016: -2.2537165 -0.4889153 -0.3857939 0.0057187 0.1509315 :EIG00021: 0.1863168 0.1863168 0.2031174 0.2756814 0.2756814 :EIG00026: 0.2842572 0.3153768 0.3694072 0.3885261 0.3885261 :EIG00031: 0.4131300 0.4580721 0.5913195 0.5913195 0.6900169 :EIG00036: 0.7929458 0.7964476 0.8605048 0.8605048 0.8677986 :EIG00041: 1.1334681 1.1476483 1.1561021 1.3365027 1.3365027 :EIG00046: 1.3721947 1.4058347 1.4341227 1.4341227 1.4611496 :EIG00051: 1.5468230 1.5468230 1.6411916 1.6985489 1.7052709 :EIG00056: 1.7052709 1.7073486 1.7304014 1.7628572 1.8654998 :EIG00061: 1.9274474 1.9274474 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155305 0.210055 2.00000000 :BAN00023: 23 0.180790 0.224961 2.00000000 :BAN00024: 24 0.209160 0.290265 2.00000000 :BAN00025: 25 0.237404 0.290265 2.00000000 :BAN00026: 26 0.238039 0.320617 2.00000000 :BAN00027: 27 0.263194 0.328530 2.00000000 :BAN00028: 28 0.271680 0.369417 1.96049636 :BAN00029: 29 0.312670 0.399620 1.89671268 :BAN00030: 30 0.313642 0.412899 1.81929966 :BAN00031: 31 0.344321 0.470777 0.20942309 :BAN00032: 32 0.344894 0.484301 0.11406821 :BAN00033: 33 0.419300 0.591319 0.00000000 :BAN00034: 34 0.419428 0.591319 0.00000000 :BAN00035: 35 0.678136 0.857456 0.00000000 :BAN00036: 36 0.679489 0.877189 0.00000000 :BAN00037: 37 0.699124 0.914243 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86385 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2608 0.0329 2.1659 4.3553 0.0000 1.3552 1.1870 1.3018 2.4169 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4563 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3713 0.1286 0.4589 0.1815 6.2007 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.480321 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7536 9.9767 0.0152 0.6045 1.1490 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1489 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7388 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.435105 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106477423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422347929 Ry :2S 001: 2S -59.346857087 Ry :2PP001: 2P* -51.048960606 Ry :2P 001: 2P -50.131548539 Ry :3S 001: 3S -6.018829925 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.622 0.000 0.000 -865.622 :1S 002: 1S -2322.266889495 Ry :2S 002: 2S -355.323189858 Ry :2PP002: 2P* -332.848329089 Ry :2P 002: 2P -312.673391619 Ry :3S 002: 3S -70.067470029 Ry :3PP002: 3P* -60.829609529 Ry :3P 002: 3P -57.069303011 Ry :3DD002: 3D* -40.781168581 Ry :3D 002: 3D -39.994886564 Ry :4S 002: 4S -11.266935151 Ry :4PP002: 4P* -8.093178452 Ry :4P 002: 4P -7.379744646 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876979 0.000000 14883.094041 14888.971020 :RTO002: 2 114.695775 0.000000 226135.399075 226250.094850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0222954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4091024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038999 :DIS : CHARGE DISTANCE ( 0.0051145 for atom 1 spin 1) 0.0045072 :BIG check (qbig,qrms,qtot) 0.170D-02 0.322D-02 0.451D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0005941 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008492 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0026 Expected 0.0028 Next 0.0031 All 1.0026 :INFO : Bounds 0.997D-01 0.200D+00 0.322D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.330 RED 1.003 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.310D-02 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.123D-02 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.517D-02 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.785 0.000 0.000 -43.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.785000000 partial forces ------- FeTe.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40690E+00 :EFG001: EFG = -0.30639 *10**21 V / m**2 V20 TOT/SRF= -0.26534 0.00856 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15319 0.00000 0.00000 0.15319 0.00000 0.00000 0.00000 0.15319 0.00000 0.00000 0.15319 0.00000 0.00000 0.00000 -0.30639 0.00000 0.00000 -0.30639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10738E+00 :EFG002: EFG = -8.27287 *10**21 V / m**2 V20 TOT/SRF= -7.16452 0.01475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13644 0.00000 0.00000 4.13644 0.00000 0.00000 0.00000 4.13644 0.00000 0.00000 4.13644 0.00000 0.00000 0.00000 -8.27287 0.00000 0.00000 -8.27287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.574 0.000 0.000 821.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4347985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4347985E-03 :DEN : DENSITY INTEGRALS = -12809.064446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49182 0.64299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22521 -0.49182 -0.73338 v5,v5c,v5x 0.13134 0.64299 -0.51164 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71264 -0.70160 v5,v5c,v5x 0.01104 0.71264 -0.70160 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304248 -3.5304248 -3.5231906 -3.5231906 -3.5220883 :EIG00006: -3.5204875 -2.2565386 -2.2565137 -2.2552924 -2.2552032 :EIG00011: -2.2551213 -2.2551213 -2.2548780 -2.2548780 -2.2537884 :EIG00016: -2.2537465 -0.4889212 -0.3858033 0.0057238 0.1509499 :EIG00021: 0.1863383 0.1863383 0.2031392 0.2756921 0.2756921 :EIG00026: 0.2842801 0.3154066 0.3694236 0.3885398 0.3885398 :EIG00031: 0.4131434 0.4580587 0.5913121 0.5913121 0.6900204 :EIG00036: 0.7929471 0.7964520 0.8605118 0.8605118 0.8678020 :EIG00041: 1.1334668 1.1476457 1.1560975 1.3365164 1.3365164 :EIG00046: 1.3721789 1.4058213 1.4341078 1.4341078 1.4611536 :EIG00051: 1.5468151 1.5468151 1.6411790 1.6985392 1.7052660 :EIG00056: 1.7052660 1.7073600 1.7303957 1.7628578 1.8655043 :EIG00061: 1.9274497 1.9274497 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155311 0.210055 2.00000000 :BAN00023: 23 0.180803 0.224961 2.00000000 :BAN00024: 24 0.209160 0.290283 2.00000000 :BAN00025: 25 0.237426 0.290283 2.00000000 :BAN00026: 26 0.238063 0.320646 2.00000000 :BAN00027: 27 0.263220 0.328541 2.00000000 :BAN00028: 28 0.271707 0.369433 1.96051844 :BAN00029: 29 0.312699 0.399633 1.89670947 :BAN00030: 30 0.313667 0.412912 1.81926238 :BAN00031: 31 0.344349 0.470781 0.20942851 :BAN00032: 32 0.344922 0.484302 0.11408120 :BAN00033: 33 0.419316 0.591312 0.00000000 :BAN00034: 34 0.419443 0.591312 0.00000000 :BAN00035: 35 0.678134 0.857451 0.00000000 :BAN00036: 36 0.679487 0.877187 0.00000000 :BAN00037: 37 0.699125 0.914250 0.00000000 Energy to separate low and high energystates: -0.04428 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86386 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5213 6.2606 0.0329 2.1659 4.3553 0.0000 1.3551 1.1870 1.3018 2.4167 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3712 0.1286 0.4589 0.1815 6.2006 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.473626 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7537 9.9767 0.0152 0.6046 1.1491 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1490 -0.3966 0.0148 -0.4412 9.9222 -2.2550 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1278 0.1490 1.7389 0.1769 0.0545 0.2589 0.0149 0.2909 :VZZ002: EFG INSIDE SPHERE 2 = -8.432773 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106529030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422367599 Ry :2S 001: 2S -59.346872358 Ry :2PP001: 2P* -51.048976965 Ry :2P 001: 2P -50.131564791 Ry :3S 001: 3S -6.018812080 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.485 0.000 0.000 -865.485 :1S 002: 1S -2322.266922297 Ry :2S 002: 2S -355.323221610 Ry :2PP002: 2P* -332.848360911 Ry :2P 002: 2P -312.673423412 Ry :3S 002: 3S -70.067502387 Ry :3PP002: 3P* -60.829641870 Ry :3P 002: 3P -57.069335367 Ry :3DD002: 3D* -40.781200795 Ry :3D 002: 3D -39.994918786 Ry :4S 002: 4S -11.266967313 Ry :4PP002: 4P* -8.093210507 Ry :4P 002: 4P -7.379776628 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.876554 0.000000 14883.094803 14888.971357 :RTO002: 2 114.696458 0.000000 226135.399212 226250.095670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0224385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037229 :DIS : CHARGE DISTANCE ( 0.0048849 for atom 1 spin 1) 0.0043039 :BIG check (qbig,qrms,qtot) 0.163D-02 0.307D-02 0.430D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0005665 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008106 :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9541 Expected 0.0031 Next 0.0050 All 0.9545 :INFO : Bounds 0.104D+00 0.200D+00 0.199D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.428 RED 0.954 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.104D+00 0.502D-02 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.126D-02 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.518D-02 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.911 0.000 0.000 -43.911 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.911 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.911000000 partial forces ------- FeTe.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40697E+00 :EFG001: EFG = -0.30923 *10**21 V / m**2 V20 TOT/SRF= -0.26780 0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15462 0.00000 0.00000 0.15462 0.00000 0.00000 0.00000 0.15462 0.00000 0.00000 0.15462 0.00000 0.00000 0.00000 -0.30923 0.00000 0.00000 -0.30923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10736E+00 :EFG002: EFG = -8.27701 *10**21 V / m**2 V20 TOT/SRF= -7.16810 0.01472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.13850 0.00000 0.00000 4.13850 0.00000 0.00000 0.00000 4.13850 0.00000 0.00000 4.13850 0.00000 0.00000 0.00000 -8.27701 0.00000 0.00000 -8.27701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.135 0.000 0.000 821.135 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4349966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4349966E-03 :DEN : DENSITY INTEGRALS = -12809.060974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49174 0.64291 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22514 -0.49174 -0.73340 v5,v5c,v5x 0.13129 0.64291 -0.51163 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71263 -0.70159 v5,v5c,v5x 0.01104 0.71263 -0.70159 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5304074 -3.5304074 -3.5231734 -3.5231734 -3.5220420 :EIG00006: -3.5204412 -2.2565803 -2.2565553 -2.2553343 -2.2552451 :EIG00011: -2.2551605 -2.2551605 -2.2549172 -2.2549172 -2.2538270 :EIG00016: -2.2537852 -0.4889282 -0.3858150 0.0057310 0.1509759 :EIG00021: 0.1863672 0.1863672 0.2031696 0.2757067 0.2757067 :EIG00026: 0.2843101 0.3154459 0.3694469 0.3885583 0.3885583 :EIG00031: 0.4131628 0.4580412 0.5913026 0.5913026 0.6900259 :EIG00036: 0.7929501 0.7964575 0.8605217 0.8605217 0.8678065 :EIG00041: 1.1334656 1.1476421 1.1560907 1.3365353 1.3365353 :EIG00046: 1.3721574 1.4058033 1.4340878 1.4340878 1.4611594 :EIG00051: 1.5468050 1.5468050 1.6411635 1.6985261 1.7052596 :EIG00056: 1.7052596 1.7073759 1.7303885 1.7628604 1.8655109 :EIG00061: 1.9274527 1.9274527 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155321 0.210057 2.00000000 :BAN00023: 23 0.180820 0.224960 2.00000000 :BAN00024: 24 0.209160 0.290307 2.00000000 :BAN00025: 25 0.237456 0.290307 2.00000000 :BAN00026: 26 0.238097 0.320686 2.00000000 :BAN00027: 27 0.263256 0.328556 2.00000000 :BAN00028: 28 0.271744 0.369456 1.96054851 :BAN00029: 29 0.312737 0.399651 1.89669521 :BAN00030: 30 0.313702 0.412931 1.81921383 :BAN00031: 31 0.344387 0.470786 0.20944321 :BAN00032: 32 0.344960 0.484304 0.11409924 :BAN00033: 33 0.419336 0.591303 0.00000000 :BAN00034: 34 0.419463 0.591303 0.00000000 :BAN00035: 35 0.678132 0.857446 0.00000000 :BAN00036: 36 0.679484 0.877185 0.00000000 :BAN00037: 37 0.699126 0.914261 0.00000000 Energy to separate low and high energystates: -0.04427 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86389 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4517 6.5212 6.2604 0.0329 2.1659 4.3553 0.0000 1.3550 1.1870 1.3019 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0805 -0.4408 6.0624 -3.4889 0.0601 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3712 0.1286 0.4588 0.1815 6.2003 0.3003 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.465297 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7539 9.9767 0.0152 0.6046 1.1493 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1490 -0.3966 0.0148 -0.4413 9.9222 -2.2551 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1277 0.1490 1.7391 0.1769 0.0545 0.2589 0.0149 0.2910 :VZZ002: EFG INSIDE SPHERE 2 = -8.429641 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106552128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422388746 Ry :2S 001: 2S -59.346890510 Ry :2PP001: 2P* -51.048996195 Ry :2P 001: 2P -50.131583911 Ry :3S 001: 3S -6.018787905 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.237 0.000 0.000 -865.237 :1S 002: 1S -2322.266967766 Ry :2S 002: 2S -355.323264980 Ry :2PP002: 2P* -332.848404529 Ry :2P 002: 2P -312.673466946 Ry :3S 002: 3S -70.067545202 Ry :3PP002: 3P* -60.829684718 Ry :3P 002: 3P -57.069378183 Ry :3DD002: 3D* -40.781243584 Ry :3D 002: 3D -39.994961567 Ry :4S 002: 4S -11.267008941 Ry :4PP002: 4P* -8.093251989 Ry :4P 002: 4P -7.379818004 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.875982 0.000000 14883.095751 14888.971733 :RTO002: 2 114.697293 0.000000 226135.399500 226250.096792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034891 :DIS : CHARGE DISTANCE ( 0.0045782 for atom 1 spin 1) 0.0040337 :BIG check (qbig,qrms,qtot) 0.153D-02 0.288D-02 0.403D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37590 DISTAN 0.0005303 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0007596 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9366 Expected 0.0050 Next 0.0095 All 0.9370 :INFO : Bounds 0.112D+00 0.200D+00 0.106D+02 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.533 RED 0.937 PRED 0.005 NEXT 0.009 :INFO : DMIXM and Projections 0.112D+00 0.948D-02 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.130D-02 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.447D-02 |PRATT|= 0.519D-02 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4090065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256620 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.102 0.000 0.000 -44.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.102 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.102000000 partial forces ------- FeTe.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40714E+00 :EFG001: EFG = -0.31555 *10**21 V / m**2 V20 TOT/SRF= -0.27327 0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15777 0.00000 0.00000 0.15777 0.00000 0.00000 0.00000 0.15777 0.00000 0.00000 0.15777 0.00000 0.00000 0.00000 -0.31555 0.00000 0.00000 -0.31555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10730E+00 :EFG002: EFG = -8.28686 *10**21 V / m**2 V20 TOT/SRF= -7.17663 0.01465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.14343 0.00000 0.00000 4.14343 0.00000 0.00000 0.00000 4.14343 0.00000 0.00000 4.14343 0.00000 0.00000 0.00000 -8.28686 0.00000 0.00000 -8.28686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.083 0.000 0.000 820.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4354759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4354759E-03 :DEN : DENSITY INTEGRALS = -12809.052435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49153 0.64274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22497 -0.49153 -0.73344 v5,v5c,v5x 0.13114 0.64274 -0.51160 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71263 -0.70159 v5,v5c,v5x 0.01104 0.71263 -0.70159 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5303646 -3.5303646 -3.5231311 -3.5231311 -3.5219313 :EIG00006: -3.5203305 -2.2566815 -2.2566566 -2.2554361 -2.2553469 :EIG00011: -2.2552560 -2.2552560 -2.2550127 -2.2550127 -2.2539210 :EIG00016: -2.2538792 -0.4889451 -0.3858431 0.0057487 0.1510394 :EIG00021: 0.1864369 0.1864369 0.2032441 0.2757421 0.2757421 :EIG00026: 0.2843823 0.3155404 0.3695041 0.3886026 0.3886026 :EIG00031: 0.4132103 0.4579988 0.5912793 0.5912793 0.6900397 :EIG00036: 0.7929580 0.7964704 0.8605460 0.8605460 0.8678169 :EIG00041: 1.1334627 1.1476336 1.1560737 1.3365810 1.3365810 :EIG00046: 1.3721051 1.4057595 1.4340393 1.4340393 1.4611732 :EIG00051: 1.5467807 1.5467807 1.6411271 1.6984941 1.7052443 :EIG00056: 1.7052443 1.7074146 1.7303710 1.7628682 1.8655271 :EIG00061: 1.9274596 1.9274596 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155344 0.210060 2.00000000 :BAN00023: 23 0.180862 0.224959 2.00000000 :BAN00024: 24 0.209159 0.290365 2.00000000 :BAN00025: 25 0.237530 0.290365 2.00000000 :BAN00026: 26 0.238177 0.320781 2.00000000 :BAN00027: 27 0.263344 0.328591 2.00000000 :BAN00028: 28 0.271834 0.369513 1.96062164 :BAN00029: 29 0.312830 0.399693 1.89665317 :BAN00030: 30 0.313786 0.412976 1.81909755 :BAN00031: 31 0.344478 0.470800 0.20948429 :BAN00032: 32 0.345050 0.484310 0.11414336 :BAN00033: 33 0.419385 0.591279 0.00000000 :BAN00034: 34 0.419512 0.591279 0.00000000 :BAN00035: 35 0.678126 0.857432 0.00000000 :BAN00036: 36 0.679476 0.877179 0.00000000 :BAN00037: 37 0.699128 0.914287 0.00000000 Energy to separate low and high energystates: -0.04425 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86394 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4516 6.5211 6.2598 0.0329 2.1659 4.3552 0.0000 1.3548 1.1870 1.3020 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0804 -0.4408 6.0624 -3.4888 0.0600 -0.4564 0.0064 -0.7418 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3712 0.1287 0.4587 0.1815 6.1998 0.3004 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.445624 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7544 9.9767 0.0152 0.6048 1.1496 0.0000 1.9959 1.9936 1.9942 3.9930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1491 -0.3967 0.0148 -0.4413 9.9222 -2.2552 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1276 0.1490 1.7396 0.1769 0.0545 0.2590 0.0149 0.2910 :VZZ002: EFG INSIDE SPHERE 2 = -8.422042 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106618113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422439550 Ry :2S 001: 2S -59.346934733 Ry :2PP001: 2P* -51.049042945 Ry :2P 001: 2P -50.131630402 Ry :3S 001: 3S -6.018729538 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.646 0.000 0.000 -864.646 :1S 002: 1S -2322.267080764 Ry :2S 002: 2S -355.323372502 Ry :2PP002: 2P* -332.848512736 Ry :2P 002: 2P -312.673574927 Ry :3S 002: 3S -70.067650505 Ry :3PP002: 3P* -60.829790140 Ry :3P 002: 3P -57.069483489 Ry :3DD002: 3D* -40.781348936 Ry :3D 002: 3D -39.995066886 Ry :4S 002: 4S -11.267110376 Ry :4PP002: 4P* -8.093353031 Ry :4P 002: 4P -7.379918753 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.874596 0.000000 14883.098002 14888.972598 :RTO002: 2 114.699316 0.000000 226135.400275 226250.099591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2741261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0230879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4090065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029234 :DIS : CHARGE DISTANCE ( 0.0038349 for atom 1 spin 1) 0.0033791 :BIG check (qbig,qrms,qtot) 0.128D-02 0.241D-02 0.338D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37593 DISTAN 0.0004430 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0006362 :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8364 Expected 0.0095 Next 0.0336 All 0.8373 :INFO : Bounds 0.133D+00 0.200D+00 0.298D+01 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 0.836 PRED 0.009 NEXT 0.034 :INFO : DMIXM and Projections 0.133D+00 0.336D-01 :DIRP : |BROYD|= 0.560D-02 |PRATT|= 0.136D-02 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.230D-01 |PRATT|= 0.520D-02 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.563 0.000 0.000 -44.563 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.563000000 partial forces ------- FeTe.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.34660 *10**21 V / m**2 V20 TOT/SRF= -0.30017 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17330 0.00000 0.00000 0.17330 0.00000 0.00000 0.00000 0.17330 0.00000 0.00000 0.17330 0.00000 0.00000 0.00000 -0.34660 0.00000 0.00000 -0.34660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.33734 *10**21 V / m**2 V20 TOT/SRF= -7.22035 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16867 0.00000 0.00000 4.16867 0.00000 0.00000 0.00000 4.16867 0.00000 0.00000 4.16867 0.00000 0.00000 0.00000 -8.33734 0.00000 0.00000 -8.33734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.659 0.000 0.000 814.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449931E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379535E-03 :DEN : DENSITY INTEGRALS = -12809.008419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49045 0.64183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22411 -0.49045 -0.73365 v5,v5c,v5x 0.13039 0.64183 -0.51144 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01106 0.71262 -0.70156 v5,v5c,v5x 0.01106 0.71262 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301435 -3.5301435 -3.5229123 -3.5229123 -3.5213654 :EIG00006: -3.5197647 -2.2572027 -2.2571778 -2.2559602 -2.2558712 :EIG00011: -2.2557474 -2.2557474 -2.2555041 -2.2555041 -2.2544047 :EIG00016: -2.2543629 -0.4890329 -0.3859884 0.0058398 0.1513676 :EIG00021: 0.1867947 0.1867947 0.2036293 0.2759224 0.2759224 :EIG00026: 0.2847525 0.3160246 0.3698002 0.3888304 0.3888304 :EIG00031: 0.4134567 0.4577815 0.5911587 0.5911587 0.6901113 :EIG00036: 0.7929997 0.7965344 0.8606718 0.8606718 0.8678698 :EIG00041: 1.1334482 1.1475906 1.1559862 1.3368155 1.3368155 :EIG00046: 1.3718350 1.4055328 1.4337895 1.4337895 1.4612435 :EIG00051: 1.5466562 1.5466562 1.6409425 1.6983290 1.7051658 :EIG00056: 1.7051658 1.7076137 1.7302815 1.7629118 1.8656113 :EIG00061: 1.9274946 1.9274946 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155463 0.210074 2.00000000 :BAN00023: 23 0.180999 0.224951 2.00000000 :BAN00024: 24 0.209158 0.290661 2.00000000 :BAN00025: 25 0.237912 0.290661 2.00000000 :BAN00026: 26 0.238588 0.321269 2.00000000 :BAN00027: 27 0.263795 0.328773 2.00000000 :BAN00028: 28 0.272294 0.369809 1.96099988 :BAN00029: 29 0.313309 0.399908 1.89642324 :BAN00030: 30 0.314219 0.413206 1.81850420 :BAN00031: 31 0.344946 0.470869 0.20971207 :BAN00032: 32 0.345514 0.484337 0.11437108 :BAN00033: 33 0.419639 0.591159 0.00000000 :BAN00034: 34 0.419763 0.591159 0.00000000 :BAN00035: 35 0.678097 0.857362 0.00000000 :BAN00036: 36 0.679440 0.877151 0.00000000 :BAN00037: 37 0.699142 0.914420 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4511 6.5206 6.2569 0.0328 2.1658 4.3548 0.0000 1.3536 1.1870 1.3026 2.4138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3709 0.1288 0.4584 0.1818 6.1970 0.3008 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.345751 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0151 0.6055 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7421 0.1771 0.0544 0.2596 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.382608 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.106971248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8727324525 = 26.1768495179 sum_i Sigma_oo(i)*n(i)/2= 81.9310122749 *n/2= 81.8582908118 :EORB -0.732863625748 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422707257 Ry :2S 001: 2S -59.347166616 Ry :2PP001: 2P* -51.049288126 Ry :2P 001: 2P -50.131874225 Ry :3S 001: 3S -6.018429800 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.595 0.000 0.000 -861.595 :1S 002: 1S -2322.267660818 Ry :2S 002: 2S -355.323924883 Ry :2PP002: 2P* -332.849068547 Ry :2P 002: 2P -312.674129600 Ry :3S 002: 3S -70.068192171 Ry :3PP002: 3P* -60.830332388 Ry :3P 002: 3P -57.070025162 Ry :3DD002: 3D* -40.781890782 Ry :3D 002: 3D -39.995608570 Ry :4S 002: 4S -11.267632337 Ry :4PP002: 4P* -8.093872967 Ry :4P 002: 4P -7.380437182 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.867456 0.000000 14883.109522 14888.976978 :RTO002: 2 114.709728 0.000000 226135.404118 226250.113846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0000614 for atom 1 spin 1) 0.0000447 :BIG check (qbig,qrms,qtot) 0.205D-04 0.338D-04 0.447D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37608 DISTAN 0.0000280 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000146 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0476 Expected 0.0336 Next 0.9861 All 0.0269 :INFO : Bounds 0.266D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.382 RED 0.048 PRED 0.034 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.649D-04 |PRATT|= 0.598D-04 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.106D-03 ANGLE= 4.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.255516 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.936 0.000 0.000 -46.936 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.936 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.936000000 partial forces ------- FeTe.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.34531 *10**21 V / m**2 V20 TOT/SRF= -0.29904 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17265 0.00000 0.00000 0.17265 0.00000 0.00000 0.00000 0.17265 0.00000 0.00000 0.17265 0.00000 0.00000 0.00000 -0.34531 0.00000 0.00000 -0.34531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.33691 *10**21 V / m**2 V20 TOT/SRF= -7.21998 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16846 0.00000 0.00000 4.16846 0.00000 0.00000 0.00000 4.16846 0.00000 0.00000 4.16846 0.00000 0.00000 0.00000 -8.33691 0.00000 0.00000 -8.33691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.630 0.000 0.000 814.630 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379517E-03 :DEN : DENSITY INTEGRALS = -12809.007991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49045 0.64183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22410 -0.49045 -0.73365 v5,v5c,v5x 0.13039 0.64183 -0.51144 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01106 0.71262 -0.70156 v5,v5c,v5x 0.01106 0.71262 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301422 -3.5301422 -3.5229110 -3.5229110 -3.5213683 :EIG00006: -3.5197676 -2.2572047 -2.2571798 -2.2559622 -2.2558732 :EIG00011: -2.2557495 -2.2557495 -2.2555063 -2.2555063 -2.2544068 :EIG00016: -2.2543650 -0.4890332 -0.3859887 0.0058397 0.1513688 :EIG00021: 0.1867941 0.1867941 0.2036309 0.2759220 0.2759220 :EIG00026: 0.2847512 0.3160232 0.3698020 0.3888297 0.3888297 :EIG00031: 0.4134584 0.4577816 0.5911582 0.5911582 0.6901117 :EIG00036: 0.7930011 0.7965334 0.8606721 0.8606721 0.8678692 :EIG00041: 1.1334487 1.1475906 1.1559850 1.3368156 1.3368156 :EIG00046: 1.3718336 1.4055322 1.4337889 1.4337889 1.4612429 :EIG00051: 1.5466563 1.5466563 1.6409456 1.6983285 1.7051659 :EIG00056: 1.7051659 1.7076137 1.7302813 1.7629147 1.8656113 :EIG00061: 1.9274939 1.9274939 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155463 0.210074 2.00000000 :BAN00023: 23 0.180999 0.224951 2.00000000 :BAN00024: 24 0.209157 0.290660 2.00000000 :BAN00025: 25 0.237913 0.290660 2.00000000 :BAN00026: 26 0.238588 0.321268 2.00000000 :BAN00027: 27 0.263796 0.328772 2.00000000 :BAN00028: 28 0.272294 0.369811 1.96099978 :BAN00029: 29 0.313309 0.399908 1.89639978 :BAN00030: 30 0.314220 0.413206 1.81850475 :BAN00031: 31 0.344945 0.470868 0.20972148 :BAN00032: 32 0.345514 0.484336 0.11437127 :BAN00033: 33 0.419639 0.591158 0.00000000 :BAN00034: 34 0.419763 0.591158 0.00000000 :BAN00035: 35 0.678098 0.857361 0.00000000 :BAN00036: 36 0.679440 0.877151 0.00000000 :BAN00037: 37 0.699142 0.914421 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1893 1.3041 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.213812 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.576043 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107530475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422710752 Ry :2S 001: 2S -59.347168961 Ry :2PP001: 2P* -51.049290635 Ry :2P 001: 2P -50.131876720 Ry :3S 001: 3S -6.018429967 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.569 0.000 0.000 -861.569 :1S 002: 1S -2322.267666969 Ry :2S 002: 2S -355.323930661 Ry :2PP002: 2P* -332.849074417 Ry :2P 002: 2P -312.674135443 Ry :3S 002: 3S -70.068196827 Ry :3PP002: 3P* -60.830337094 Ry :3P 002: 3P -57.070029810 Ry :3DD002: 3D* -40.781895592 Ry :3D 002: 3D -39.995613361 Ry :4S 002: 4S -11.267634983 Ry :4PP002: 4P* -8.093875501 Ry :4P 002: 4P -7.380439623 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865314 0.000000 14883.109436 14888.974751 :RTO002: 2 114.707384 0.000000 226135.404227 226250.111611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0003047 for atom 1 spin 1) 0.0001880 :BIG check (qbig,qrms,qtot) 0.102D-03 0.156D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37609 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002625 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 13.0490 Expected 0.9861 Next 0.0626 All 14.9626 :INFO : Bounds 0.507D-01 0.200D+00 0.160D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.444 RED 13.049 PRED 0.986 NEXT 0.063 :INFO : DMIXM and Projections 0.507D-01 0.626D-01 :DIRP : |BROYD|= 0.319D-04 |PRATT|= 0.124D-03 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.783D-04 |PRATT|= 0.799D-03 ANGLE= 136.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701705 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.939 0.000 0.000 -46.939 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.939 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.939000000 partial forces ------- FeTe.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.34610 *10**21 V / m**2 V20 TOT/SRF= -0.29973 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17305 0.00000 0.00000 0.17305 0.00000 0.00000 0.00000 0.17305 0.00000 0.00000 0.17305 0.00000 0.00000 0.00000 -0.34610 0.00000 0.00000 -0.34610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.33687 *10**21 V / m**2 V20 TOT/SRF= -7.21994 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16844 0.00000 0.00000 4.16844 0.00000 0.00000 0.00000 4.16844 0.00000 0.00000 4.16844 0.00000 0.00000 0.00000 -8.33687 0.00000 0.00000 -8.33687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.638 0.000 0.000 814.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379498E-03 :DEN : DENSITY INTEGRALS = -12809.008298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49045 0.64183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22411 -0.49045 -0.73365 v5,v5c,v5x 0.13039 0.64183 -0.51144 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01106 0.71262 -0.70156 v5,v5c,v5x 0.01106 0.71262 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301424 -3.5301424 -3.5229113 -3.5229113 -3.5213662 :EIG00006: -3.5197655 -2.2572032 -2.2571783 -2.2559607 -2.2558717 :EIG00011: -2.2557480 -2.2557480 -2.2555048 -2.2555048 -2.2544053 :EIG00016: -2.2543635 -0.4890329 -0.3859884 0.0058397 0.1513682 :EIG00021: 0.1867946 0.1867946 0.2036301 0.2759224 0.2759224 :EIG00026: 0.2847522 0.3160242 0.3698012 0.3888303 0.3888303 :EIG00031: 0.4134577 0.4577817 0.5911588 0.5911588 0.6901115 :EIG00036: 0.7930005 0.7965341 0.8606719 0.8606719 0.8678696 :EIG00041: 1.1334486 1.1475906 1.1559857 1.3368154 1.3368154 :EIG00046: 1.3718344 1.4055327 1.4337894 1.4337894 1.4612432 :EIG00051: 1.5466564 1.5466564 1.6409442 1.6983290 1.7051659 :EIG00056: 1.7051659 1.7076136 1.7302816 1.7629132 1.8656113 :EIG00061: 1.9274943 1.9274943 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155463 0.210074 2.00000000 :BAN00023: 23 0.180999 0.224951 2.00000000 :BAN00024: 24 0.209158 0.290661 2.00000000 :BAN00025: 25 0.237912 0.290661 2.00000000 :BAN00026: 26 0.238588 0.321269 2.00000000 :BAN00027: 27 0.263796 0.328773 2.00000000 :BAN00028: 28 0.272294 0.369811 1.96099970 :BAN00029: 29 0.313309 0.399908 1.89641157 :BAN00030: 30 0.314220 0.413206 1.81850390 :BAN00031: 31 0.344946 0.470869 0.20971506 :BAN00032: 32 0.345514 0.484337 0.11437119 :BAN00033: 33 0.419639 0.591159 0.00000000 :BAN00034: 34 0.419763 0.591159 0.00000000 :BAN00035: 35 0.678098 0.857362 0.00000000 :BAN00036: 36 0.679440 0.877151 0.00000000 :BAN00037: 37 0.699142 0.914421 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1893 1.3041 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.213153 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.576073 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107489566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422707364 Ry :2S 001: 2S -59.347166286 Ry :2PP001: 2P* -51.049287845 Ry :2P 001: 2P -50.131873941 Ry :3S 001: 3S -6.018429344 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.576 0.000 0.000 -861.576 :1S 002: 1S -2322.267663245 Ry :2S 002: 2S -355.323927159 Ry :2PP002: 2P* -332.849070864 Ry :2P 002: 2P -312.674131905 Ry :3S 002: 3S -70.068193928 Ry :3PP002: 3P* -60.830334168 Ry :3P 002: 3P -57.070026915 Ry :3DD002: 3D* -40.781892611 Ry :3D 002: 3D -39.995610390 Ry :4S 002: 4S -11.267633166 Ry :4PP002: 4P* -8.093873745 Ry :4P 002: 4P -7.380437918 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865323 0.000000 14883.109458 14888.974781 :RTO002: 2 114.707349 0.000000 226135.404160 226250.111509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255352 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701705 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000700 :DIS : CHARGE DISTANCE ( 0.0003115 for atom 1 spin 1) 0.0001908 :BIG check (qbig,qrms,qtot) 0.104D-03 0.160D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37608 DISTAN 0.0001144 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002639 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0045 Expected 0.0626 Next 0.0387 All 1.0054 :INFO : Bounds 0.504D-01 0.200D+00 0.259D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.510 RED 1.004 PRED 0.063 NEXT 0.039 :INFO : DMIXM and Projections 0.504D-01 0.387D-01 :DIRP : |BROYD|= 0.270D-03 |PRATT|= 0.126D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.602D-03 |PRATT|= 0.799D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.938 0.000 0.000 -46.938 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.938 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.938000000 partial forces ------- FeTe.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33954 *10**21 V / m**2 V20 TOT/SRF= -0.29405 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16977 0.00000 0.00000 0.16977 0.00000 0.00000 0.00000 0.16977 0.00000 0.00000 0.16977 0.00000 0.00000 0.00000 -0.33954 0.00000 0.00000 -0.33954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10699E+00 :EFG002: EFG = -8.33742 *10**21 V / m**2 V20 TOT/SRF= -7.22042 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16871 0.00000 0.00000 4.16871 0.00000 0.00000 0.00000 4.16871 0.00000 0.00000 4.16871 0.00000 0.00000 0.00000 -8.33742 0.00000 0.00000 -8.33742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.614 0.000 0.000 814.614 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379545E-03 :DEN : DENSITY INTEGRALS = -12809.006163 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49043 0.64183 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22409 -0.49043 -0.73365 v5,v5c,v5x 0.13038 0.64183 -0.51145 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01106 0.71262 -0.70157 v5,v5c,v5x 0.01106 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301399 -3.5301399 -3.5229087 -3.5229087 -3.5213843 :EIG00006: -3.5197836 -2.2572129 -2.2571880 -2.2559705 -2.2558815 :EIG00011: -2.2557578 -2.2557578 -2.2555146 -2.2555146 -2.2544148 :EIG00016: -2.2543730 -0.4890344 -0.3859905 0.0058394 0.1513728 :EIG00021: 0.1867898 0.1867898 0.2036359 0.2759189 0.2759189 :EIG00026: 0.2847438 0.3160150 0.3698073 0.3888253 0.3888253 :EIG00031: 0.4134631 0.4577819 0.5911545 0.5911545 0.6901128 :EIG00036: 0.7930053 0.7965287 0.8606735 0.8606735 0.8678666 :EIG00041: 1.1334496 1.1475909 1.1559806 1.3368157 1.3368157 :EIG00046: 1.3718289 1.4055296 1.4337867 1.4337867 1.4612404 :EIG00051: 1.5466561 1.5466561 1.6409566 1.6983263 1.7051660 :EIG00056: 1.7051660 1.7076134 1.7302799 1.7629252 1.8656115 :EIG00061: 1.9274911 1.9274911 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155464 0.210073 2.00000000 :BAN00023: 23 0.180996 0.224950 2.00000000 :BAN00024: 24 0.209155 0.290656 2.00000000 :BAN00025: 25 0.237916 0.290656 2.00000000 :BAN00026: 26 0.238586 0.321260 2.00000000 :BAN00027: 27 0.263797 0.328767 2.00000000 :BAN00028: 28 0.272291 0.369817 1.96100112 :BAN00029: 29 0.313306 0.399904 1.89632201 :BAN00030: 30 0.314220 0.413202 1.81851769 :BAN00031: 31 0.344938 0.470866 0.20977214 :BAN00032: 32 0.345507 0.484334 0.11437454 :BAN00033: 33 0.419635 0.591154 0.00000000 :BAN00034: 34 0.419759 0.591154 0.00000000 :BAN00035: 35 0.678099 0.857361 0.00000000 :BAN00036: 36 0.679441 0.877151 0.00000000 :BAN00037: 37 0.699141 0.914422 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1893 1.3041 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.218921 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575944 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107782846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422730684 Ry :2S 001: 2S -59.347184264 Ry :2PP001: 2P* -51.049306633 Ry :2P 001: 2P -50.131892656 Ry :3S 001: 3S -6.018434215 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.545 0.000 0.000 -861.545 :1S 002: 1S -2322.267689519 Ry :2S 002: 2S -355.323951942 Ry :2PP002: 2P* -332.849096004 Ry :2P 002: 2P -312.674156940 Ry :3S 002: 3S -70.068214270 Ry :3PP002: 3P* -60.830354709 Ry :3P 002: 3P -57.070047219 Ry :3DD002: 3D* -40.781913564 Ry :3D 002: 3D -39.995631266 Ry :4S 002: 4S -11.267645268 Ry :4PP002: 4P* -8.093885378 Ry :4P 002: 4P -7.380449164 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865285 0.000000 14883.109208 14888.974494 :RTO002: 2 114.707594 0.000000 226135.404636 226250.112230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000725 :DIS : CHARGE DISTANCE ( 0.0002714 for atom 1 spin 1) 0.0001719 :BIG check (qbig,qrms,qtot) 0.905D-04 0.140D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002529 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9674 Expected 0.0387 Next 0.0322 All 0.9586 :INFO : Bounds 0.526D-01 0.200D+00 0.311D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.967 PRED 0.039 NEXT 0.032 :INFO : DMIXM and Projections 0.526D-01 0.322D-01 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.131D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.799D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701781 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.931 0.000 0.000 -46.931 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.931 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.931000000 partial forces ------- FeTe.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33792 *10**21 V / m**2 V20 TOT/SRF= -0.29265 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16896 0.00000 0.00000 0.16896 0.00000 0.00000 0.00000 0.16896 0.00000 0.00000 0.16896 0.00000 0.00000 0.00000 -0.33792 0.00000 0.00000 -0.33792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10699E+00 :EFG002: EFG = -8.33835 *10**21 V / m**2 V20 TOT/SRF= -7.22122 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16917 0.00000 0.00000 4.16917 0.00000 0.00000 0.00000 4.16917 0.00000 0.00000 4.16917 0.00000 0.00000 0.00000 -8.33835 0.00000 0.00000 -8.33835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.653 0.000 0.000 814.653 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379520E-03 :DEN : DENSITY INTEGRALS = -12809.005959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49043 0.64184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22408 -0.49043 -0.73365 v5,v5c,v5x 0.13038 0.64184 -0.51145 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01106 0.71262 -0.70157 v5,v5c,v5x 0.01106 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301374 -3.5301374 -3.5229063 -3.5229063 -3.5213876 :EIG00006: -3.5197869 -2.2572142 -2.2571892 -2.2559718 -2.2558828 :EIG00011: -2.2557590 -2.2557590 -2.2555157 -2.2555157 -2.2544159 :EIG00016: -2.2543741 -0.4890347 -0.3859908 0.0058393 0.1513743 :EIG00021: 0.1867890 0.1867890 0.2036380 0.2759184 0.2759184 :EIG00026: 0.2847426 0.3160136 0.3698102 0.3888247 0.3888247 :EIG00031: 0.4134659 0.4577827 0.5911542 0.5911542 0.6901131 :EIG00036: 0.7930070 0.7965277 0.8606738 0.8606738 0.8678659 :EIG00041: 1.1334504 1.1475912 1.1559797 1.3368154 1.3368154 :EIG00046: 1.3718281 1.4055293 1.4337866 1.4337866 1.4612395 :EIG00051: 1.5466566 1.5466566 1.6409603 1.6983262 1.7051663 :EIG00056: 1.7051663 1.7076131 1.7302800 1.7629283 1.8656115 :EIG00061: 1.9274905 1.9274905 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155464 0.210074 2.00000000 :BAN00023: 23 0.180996 0.224950 2.00000000 :BAN00024: 24 0.209155 0.290656 2.00000000 :BAN00025: 25 0.237918 0.290656 2.00000000 :BAN00026: 26 0.238586 0.321259 2.00000000 :BAN00027: 27 0.263798 0.328767 2.00000000 :BAN00028: 28 0.272290 0.369820 1.96100320 :BAN00029: 29 0.313306 0.399903 1.89630114 :BAN00030: 30 0.314221 0.413202 1.81852542 :BAN00031: 31 0.344937 0.470866 0.20979152 :BAN00032: 32 0.345506 0.484334 0.11437871 :BAN00033: 33 0.419635 0.591154 0.00000000 :BAN00034: 34 0.419759 0.591154 0.00000000 :BAN00035: 35 0.678099 0.857361 0.00000000 :BAN00036: 36 0.679442 0.877151 0.00000000 :BAN00037: 37 0.699142 0.914422 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1892 1.3041 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.220513 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575866 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107797877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422731695 Ry :2S 001: 2S -59.347184413 Ry :2PP001: 2P* -51.049306884 Ry :2P 001: 2P -50.131892899 Ry :3S 001: 3S -6.018433662 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.571 0.000 0.000 -861.571 :1S 002: 1S -2322.267692562 Ry :2S 002: 2S -355.323955008 Ry :2PP002: 2P* -332.849099075 Ry :2P 002: 2P -312.674160009 Ry :3S 002: 3S -70.068216999 Ry :3PP002: 3P* -60.830357455 Ry :3P 002: 3P -57.070049939 Ry :3DD002: 3D* -40.781916350 Ry :3D 002: 3D -39.995634045 Ry :4S 002: 4S -11.267646819 Ry :4PP002: 4P* -8.093886855 Ry :4P 002: 4P -7.380450580 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865290 0.000000 14883.109087 14888.974376 :RTO002: 2 114.707650 0.000000 226135.404653 226250.112303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701781 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000735 :DIS : CHARGE DISTANCE ( 0.0002755 for atom 1 spin 1) 0.0001745 :BIG check (qbig,qrms,qtot) 0.918D-04 0.143D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37615 DISTAN 0.0001107 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002498 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9899 Expected 0.0322 Next 0.0173 All 0.9882 :INFO : Bounds 0.532D-01 0.200D+00 0.577D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.990 PRED 0.032 NEXT 0.017 :INFO : DMIXM and Projections 0.532D-01 0.173D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.134D-03 ANGLE= 67.7 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.800D-03 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.918 0.000 0.000 -46.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.918000000 partial forces ------- FeTe.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33480 *10**21 V / m**2 V20 TOT/SRF= -0.28995 0.00963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16740 0.00000 0.00000 0.16740 0.00000 0.00000 0.00000 0.16740 0.00000 0.00000 0.16740 0.00000 0.00000 0.00000 -0.33480 0.00000 0.00000 -0.33480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10699E+00 :EFG002: EFG = -8.34173 *10**21 V / m**2 V20 TOT/SRF= -7.22415 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17086 0.00000 0.00000 4.17086 0.00000 0.00000 0.00000 4.17086 0.00000 0.00000 4.17086 0.00000 0.00000 0.00000 -8.34173 0.00000 0.00000 -8.34173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.788 0.000 0.000 814.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379432E-03 :DEN : DENSITY INTEGRALS = -12809.005941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49043 0.64184 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22408 -0.49043 -0.73365 v5,v5c,v5x 0.13039 0.64184 -0.51146 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01105 0.71262 -0.70157 v5,v5c,v5x 0.01105 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301315 -3.5301315 -3.5229003 -3.5229003 -3.5213937 :EIG00006: -3.5197930 -2.2572150 -2.2571900 -2.2559727 -2.2558837 :EIG00011: -2.2557595 -2.2557595 -2.2555163 -2.2555163 -2.2544162 :EIG00016: -2.2543744 -0.4890349 -0.3859910 0.0058393 0.1513774 :EIG00021: 0.1867875 0.1867875 0.2036426 0.2759177 0.2759177 :EIG00026: 0.2847407 0.3160112 0.3698167 0.3888237 0.3888237 :EIG00031: 0.4134725 0.4577852 0.5911545 0.5911545 0.6901136 :EIG00036: 0.7930107 0.7965262 0.8606742 0.8606742 0.8678648 :EIG00041: 1.1334523 1.1475923 1.1559785 1.3368145 1.3368145 :EIG00046: 1.3718272 1.4055294 1.4337870 1.4337870 1.4612373 :EIG00051: 1.5466580 1.5466580 1.6409683 1.6983266 1.7051669 :EIG00056: 1.7051669 1.7076126 1.7302807 1.7629346 1.8656116 :EIG00061: 1.9274894 1.9274894 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155465 0.210075 2.00000000 :BAN00023: 23 0.180995 0.224951 2.00000000 :BAN00024: 24 0.209156 0.290655 2.00000000 :BAN00025: 25 0.237922 0.290655 2.00000000 :BAN00026: 26 0.238586 0.321257 2.00000000 :BAN00027: 27 0.263799 0.328767 2.00000000 :BAN00028: 28 0.272289 0.369826 1.96100542 :BAN00029: 29 0.313307 0.399902 1.89624712 :BAN00030: 30 0.314223 0.413200 1.81853716 :BAN00031: 31 0.344936 0.470867 0.20982516 :BAN00032: 32 0.345505 0.484335 0.11438514 :BAN00033: 33 0.419636 0.591154 0.00000000 :BAN00034: 34 0.419760 0.591154 0.00000000 :BAN00035: 35 0.678102 0.857362 0.00000000 :BAN00036: 36 0.679444 0.877152 0.00000000 :BAN00037: 37 0.699143 0.914423 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86424 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1892 1.3040 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.223844 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575608 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107773986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422730136 Ry :2S 001: 2S -59.347181601 Ry :2PP001: 2P* -51.049304183 Ry :2P 001: 2P -50.131890189 Ry :3S 001: 3S -6.018431518 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.666 0.000 0.000 -861.666 :1S 002: 1S -2322.267693147 Ry :2S 002: 2S -355.323956243 Ry :2PP002: 2P* -332.849100190 Ry :2P 002: 2P -312.674161160 Ry :3S 002: 3S -70.068218824 Ry :3PP002: 3P* -60.830359259 Ry :3P 002: 3P -57.070051747 Ry :3DD002: 3D* -40.781918132 Ry :3D 002: 3D -39.995635830 Ry :4S 002: 4S -11.267647778 Ry :4PP002: 4P* -8.093887740 Ry :4P 002: 4P -7.380451409 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865312 0.000000 14883.108794 14888.974106 :RTO002: 2 114.707747 0.000000 226135.404523 226250.112270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000741 :DIS : CHARGE DISTANCE ( 0.0002925 for atom 1 spin 1) 0.0001833 :BIG check (qbig,qrms,qtot) 0.975D-04 0.151D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37620 DISTAN 0.0001082 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002427 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9740 Expected 0.0173 Next 0.0151 All 0.9714 :INFO : Bounds 0.548D-01 0.200D+00 0.663D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 0.974 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.548D-01 0.151D-01 :DIRP : |BROYD|= 0.505D-04 |PRATT|= 0.137D-03 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.800D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.878 0.000 0.000 -46.878 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.878 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.878000000 partial forces ------- FeTe.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33428 *10**21 V / m**2 V20 TOT/SRF= -0.28949 0.00963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16714 0.00000 0.00000 0.16714 0.00000 0.00000 0.00000 0.16714 0.00000 0.00000 0.16714 0.00000 0.00000 0.00000 -0.33428 0.00000 0.00000 -0.33428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10699E+00 :EFG002: EFG = -8.34415 *10**21 V / m**2 V20 TOT/SRF= -7.22624 0.01429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17207 0.00000 0.00000 4.17207 0.00000 0.00000 0.00000 4.17207 0.00000 0.00000 4.17207 0.00000 0.00000 0.00000 -8.34415 0.00000 0.00000 -8.34415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.838 0.000 0.000 814.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379411E-03 :DEN : DENSITY INTEGRALS = -12809.006120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49043 0.64185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22408 -0.49043 -0.73365 v5,v5c,v5x 0.13039 0.64185 -0.51146 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71262 -0.70157 v5,v5c,v5x 0.01105 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301307 -3.5301307 -3.5228996 -3.5228996 -3.5213957 :EIG00006: -3.5197950 -2.2572143 -2.2571893 -2.2559721 -2.2558830 :EIG00011: -2.2557585 -2.2557585 -2.2555153 -2.2555153 -2.2544150 :EIG00016: -2.2543732 -0.4890348 -0.3859909 0.0058393 0.1513779 :EIG00021: 0.1867869 0.1867869 0.2036432 0.2759174 0.2759174 :EIG00026: 0.2847401 0.3160104 0.3698177 0.3888231 0.3888231 :EIG00031: 0.4134735 0.4577860 0.5911544 0.5911544 0.6901138 :EIG00036: 0.7930115 0.7965259 0.8606743 0.8606743 0.8678648 :EIG00041: 1.1334529 1.1475926 1.1559783 1.3368143 1.3368143 :EIG00046: 1.3718274 1.4055295 1.4337872 1.4337872 1.4612368 :EIG00051: 1.5466584 1.5466584 1.6409704 1.6983269 1.7051671 :EIG00056: 1.7051671 1.7076125 1.7302807 1.7629363 1.8656117 :EIG00061: 1.9274891 1.9274891 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155465 0.210076 2.00000000 :BAN00023: 23 0.180995 0.224951 2.00000000 :BAN00024: 24 0.209156 0.290654 2.00000000 :BAN00025: 25 0.237922 0.290654 2.00000000 :BAN00026: 26 0.238586 0.321256 2.00000000 :BAN00027: 27 0.263799 0.328766 2.00000000 :BAN00028: 28 0.272289 0.369827 1.96100535 :BAN00029: 29 0.313307 0.399902 1.89623602 :BAN00030: 30 0.314223 0.413200 1.81854023 :BAN00031: 31 0.344935 0.470867 0.20983242 :BAN00032: 32 0.345504 0.484335 0.11438597 :BAN00033: 33 0.419636 0.591154 0.00000000 :BAN00034: 34 0.419760 0.591154 0.00000000 :BAN00035: 35 0.678102 0.857362 0.00000000 :BAN00036: 36 0.679445 0.877152 0.00000000 :BAN00037: 37 0.699143 0.914423 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86424 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1892 1.3040 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.224638 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575480 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107758938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422730705 Ry :2S 001: 2S -59.347182041 Ry :2PP001: 2P* -51.049304636 Ry :2P 001: 2P -50.131890642 Ry :3S 001: 3S -6.018431690 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.707 0.000 0.000 -861.707 :1S 002: 1S -2322.267689152 Ry :2S 002: 2S -355.323952839 Ry :2PP002: 2P* -332.849096657 Ry :2P 002: 2P -312.674157666 Ry :3S 002: 3S -70.068216577 Ry :3PP002: 3P* -60.830356965 Ry :3P 002: 3P -57.070049499 Ry :3DD002: 3D* -40.781915745 Ry :3D 002: 3D -39.995633460 Ry :4S 002: 4S -11.267646625 Ry :4PP002: 4P* -8.093886635 Ry :4P 002: 4P -7.380450346 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865318 0.000000 14883.108740 14888.974058 :RTO002: 2 114.707750 0.000000 226135.404364 226250.112115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000733 :DIS : CHARGE DISTANCE ( 0.0002910 for atom 1 spin 1) 0.0001821 :BIG check (qbig,qrms,qtot) 0.970D-04 0.150D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0001065 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002392 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9852 Expected 0.0151 Next 0.0121 All 0.9857 :INFO : Bounds 0.556D-01 0.200D+00 0.829D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.800 RED 0.985 PRED 0.015 NEXT 0.012 :INFO : DMIXM and Projections 0.556D-01 0.121D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.140D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.462D-03 |PRATT|= 0.801D-03 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.869 0.000 0.000 -46.869 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.869 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.869000000 partial forces ------- FeTe.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33322 *10**21 V / m**2 V20 TOT/SRF= -0.28858 0.00962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16661 0.00000 0.00000 0.16661 0.00000 0.00000 0.00000 0.16661 0.00000 0.00000 0.16661 0.00000 0.00000 0.00000 -0.33322 0.00000 0.00000 -0.33322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.35014 *10**21 V / m**2 V20 TOT/SRF= -7.23143 0.01428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17507 0.00000 0.00000 4.17507 0.00000 0.00000 0.00000 4.17507 0.00000 0.00000 4.17507 0.00000 0.00000 0.00000 -8.35014 0.00000 0.00000 -8.35014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.933 0.000 0.000 814.933 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379350E-03 :DEN : DENSITY INTEGRALS = -12809.006522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49042 0.64185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22408 -0.49042 -0.73365 v5,v5c,v5x 0.13039 0.64185 -0.51146 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71262 -0.70157 v5,v5c,v5x 0.01105 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301295 -3.5301295 -3.5228983 -3.5228983 -3.5214007 :EIG00006: -3.5198000 -2.2572126 -2.2571876 -2.2559705 -2.2558815 :EIG00011: -2.2557560 -2.2557560 -2.2555128 -2.2555128 -2.2544122 :EIG00016: -2.2543703 -0.4890344 -0.3859904 0.0058395 0.1513790 :EIG00021: 0.1867854 0.1867854 0.2036445 0.2759166 0.2759166 :EIG00026: 0.2847384 0.3160084 0.3698197 0.3888218 0.3888218 :EIG00031: 0.4134755 0.4577877 0.5911542 0.5911542 0.6901144 :EIG00036: 0.7930131 0.7965252 0.8606745 0.8606745 0.8678646 :EIG00041: 1.1334540 1.1475932 1.1559780 1.3368141 1.3368141 :EIG00046: 1.3718278 1.4055296 1.4337876 1.4337876 1.4612360 :EIG00051: 1.5466593 1.5466593 1.6409744 1.6983275 1.7051675 :EIG00056: 1.7051675 1.7076124 1.7302809 1.7629397 1.8656120 :EIG00061: 1.9274885 1.9274885 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155466 0.210076 2.00000000 :BAN00023: 23 0.180994 0.224952 2.00000000 :BAN00024: 24 0.209157 0.290653 2.00000000 :BAN00025: 25 0.237923 0.290653 2.00000000 :BAN00026: 26 0.238586 0.321254 2.00000000 :BAN00027: 27 0.263799 0.328766 2.00000000 :BAN00028: 28 0.272288 0.369829 1.96100506 :BAN00029: 29 0.313306 0.399900 1.89621155 :BAN00030: 30 0.314224 0.413199 1.81854699 :BAN00031: 31 0.344933 0.470867 0.20984897 :BAN00032: 32 0.345501 0.484335 0.11438743 :BAN00033: 33 0.419635 0.591154 0.00000000 :BAN00034: 34 0.419759 0.591154 0.00000000 :BAN00035: 35 0.678103 0.857363 0.00000000 :BAN00036: 36 0.679445 0.877153 0.00000000 :BAN00037: 37 0.699143 0.914423 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86424 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270606 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1892 1.3040 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.226450 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575195 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107729572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422732735 Ry :2S 001: 2S -59.347183922 Ry :2PP001: 2P* -51.049306540 Ry :2P 001: 2P -50.131892543 Ry :3S 001: 3S -6.018432568 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.788 0.000 0.000 -861.788 :1S 002: 1S -2322.267679869 Ry :2S 002: 2S -355.323944837 Ry :2PP002: 2P* -332.849088375 Ry :2P 002: 2P -312.674149466 Ry :3S 002: 3S -70.068211157 Ry :3PP002: 3P* -60.830351435 Ry :3P 002: 3P -57.070044076 Ry :3DD002: 3D* -40.781910006 Ry :3D 002: 3D -39.995627760 Ry :4S 002: 4S -11.267643803 Ry :4PP002: 4P* -8.093883935 Ry :4P 002: 4P -7.380447750 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865328 0.000000 14883.108650 14888.973977 :RTO002: 2 114.707745 0.000000 226135.404014 226250.111759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0002835 for atom 1 spin 1) 0.0001773 :BIG check (qbig,qrms,qtot) 0.945D-04 0.146D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37627 DISTAN 0.0001026 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002309 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9641 Expected 0.0121 Next 0.0122 All 0.9652 :INFO : Bounds 0.576D-01 0.200D+00 0.822D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.964 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.576D-01 0.122D-01 :DIRP : |BROYD|= 0.190D-04 |PRATT|= 0.143D-03 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.861D-04 |PRATT|= 0.801D-03 ANGLE= 15.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4087137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.855 0.000 0.000 -46.855 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.855 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.855000000 partial forces ------- FeTe.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40800E+00 :EFG001: EFG = -0.33297 *10**21 V / m**2 V20 TOT/SRF= -0.28836 0.00962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16649 0.00000 0.00000 0.16649 0.00000 0.00000 0.00000 0.16649 0.00000 0.00000 0.16649 0.00000 0.00000 0.00000 -0.33297 0.00000 0.00000 -0.33297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.35142 *10**21 V / m**2 V20 TOT/SRF= -7.23254 0.01428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17571 0.00000 0.00000 4.17571 0.00000 0.00000 0.00000 4.17571 0.00000 0.00000 4.17571 0.00000 0.00000 0.00000 -8.35142 0.00000 0.00000 -8.35142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.929 0.000 0.000 814.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379323E-03 :DEN : DENSITY INTEGRALS = -12809.006545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49042 0.64185 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22408 -0.49042 -0.73366 v5,v5c,v5x 0.13039 0.64185 -0.51146 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71262 -0.70157 v5,v5c,v5x 0.01105 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301290 -3.5301290 -3.5228978 -3.5228978 -3.5214020 :EIG00006: -3.5198013 -2.2572125 -2.2571876 -2.2559704 -2.2558814 :EIG00011: -2.2557558 -2.2557558 -2.2555125 -2.2555125 -2.2544118 :EIG00016: -2.2543700 -0.4890343 -0.3859903 0.0058396 0.1513794 :EIG00021: 0.1867851 0.1867851 0.2036450 0.2759164 0.2759164 :EIG00026: 0.2847380 0.3160079 0.3698204 0.3888216 0.3888216 :EIG00031: 0.4134762 0.4577879 0.5911540 0.5911540 0.6901145 :EIG00036: 0.7930135 0.7965250 0.8606746 0.8606746 0.8678645 :EIG00041: 1.1334541 1.1475933 1.1559780 1.3368141 1.3368141 :EIG00046: 1.3718279 1.4055296 1.4337877 1.4337877 1.4612359 :EIG00051: 1.5466594 1.5466594 1.6409748 1.6983275 1.7051675 :EIG00056: 1.7051675 1.7076125 1.7302810 1.7629401 1.8656121 :EIG00061: 1.9274884 1.9274884 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155466 0.210077 2.00000000 :BAN00023: 23 0.180994 0.224952 2.00000000 :BAN00024: 24 0.209156 0.290653 2.00000000 :BAN00025: 25 0.237923 0.290653 2.00000000 :BAN00026: 26 0.238585 0.321253 2.00000000 :BAN00027: 27 0.263799 0.328766 2.00000000 :BAN00028: 28 0.272287 0.369830 1.96100528 :BAN00029: 29 0.313306 0.399900 1.89620461 :BAN00030: 30 0.314224 0.413199 1.81854832 :BAN00031: 31 0.344932 0.470867 0.20985386 :BAN00032: 32 0.345501 0.484335 0.11438793 :BAN00033: 33 0.419635 0.591154 0.00000000 :BAN00034: 34 0.419759 0.591154 0.00000000 :BAN00035: 35 0.678103 0.857363 0.00000000 :BAN00036: 36 0.679445 0.877153 0.00000000 :BAN00037: 37 0.699144 0.914423 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86424 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3558 1.1892 1.3040 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1968 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.226929 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.575134 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107726286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422733005 Ry :2S 001: 2S -59.347184283 Ry :2PP001: 2P* -51.049306894 Ry :2P 001: 2P -50.131892898 Ry :3S 001: 3S -6.018432694 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.788 0.000 0.000 -861.788 :1S 002: 1S -2322.267679348 Ry :2S 002: 2S -355.323944357 Ry :2PP002: 2P* -332.849087886 Ry :2P 002: 2P -312.674148980 Ry :3S 002: 3S -70.068210780 Ry :3PP002: 3P* -60.830351054 Ry :3P 002: 3P -57.070043699 Ry :3DD002: 3D* -40.781909616 Ry :3D 002: 3D -39.995627371 Ry :4S 002: 4S -11.267643572 Ry :4PP002: 4P* -8.093883712 Ry :4P 002: 4P -7.380447534 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865327 0.000000 14883.108651 14888.973978 :RTO002: 2 114.707743 0.000000 226135.403994 226250.111737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4087137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0002813 for atom 1 spin 1) 0.0001760 :BIG check (qbig,qrms,qtot) 0.938D-04 0.145D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37627 DISTAN 0.0001018 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002293 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9928 Expected 0.0122 Next 0.0068 All 0.9928 :INFO : Bounds 0.580D-01 0.200D+00 0.147D+02 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.974 RED 0.993 PRED 0.012 NEXT 0.007 :INFO : DMIXM and Projections 0.580D-01 0.682D-02 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.146D-03 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.802D-03 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4086922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.859 0.000 0.000 -46.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.859000000 partial forces ------- FeTe.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40801E+00 :EFG001: EFG = -0.32823 *10**21 V / m**2 V20 TOT/SRF= -0.28426 0.00962 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16412 0.00000 0.00000 0.16412 0.00000 0.00000 0.00000 0.16412 0.00000 0.00000 0.16412 0.00000 0.00000 0.00000 -0.32823 0.00000 0.00000 -0.32823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.37439 *10**21 V / m**2 V20 TOT/SRF= -7.25243 0.01426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18719 0.00000 0.00000 4.18719 0.00000 0.00000 0.00000 4.18719 0.00000 0.00000 4.18719 0.00000 0.00000 0.00000 -8.37439 0.00000 0.00000 -8.37439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.825 0.000 0.000 814.825 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378794E-03 :DEN : DENSITY INTEGRALS = -12809.006532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49040 0.64186 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22406 -0.49040 -0.73366 v5,v5c,v5x 0.13039 0.64186 -0.51147 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71262 -0.70157 v5,v5c,v5x 0.01105 0.71262 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5301206 -3.5301206 -3.5228894 -3.5228894 -3.5214266 :EIG00006: -3.5198260 -2.2572133 -2.2571883 -2.2559714 -2.2558824 :EIG00011: -2.2557529 -2.2557529 -2.2555096 -2.2555096 -2.2544074 :EIG00016: -2.2543656 -0.4890328 -0.3859890 0.0058413 0.1513885 :EIG00021: 0.1867801 0.1867801 0.2036562 0.2759134 0.2759134 :EIG00026: 0.2847284 0.3159969 0.3698329 0.3888163 0.3888163 :EIG00031: 0.4134892 0.4577908 0.5911503 0.5911503 0.6901167 :EIG00036: 0.7930188 0.7965216 0.8606776 0.8606776 0.8678621 :EIG00041: 1.1334549 1.1475950 1.1559783 1.3368157 1.3368157 :EIG00046: 1.3718302 1.4055292 1.4337879 1.4337879 1.4612349 :EIG00051: 1.5466606 1.5466606 1.6409787 1.6983269 1.7051675 :EIG00056: 1.7051675 1.7076131 1.7302827 1.7629453 1.8656136 :EIG00061: 1.9274883 1.9274883 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155470 0.210079 2.00000000 :BAN00023: 23 0.180992 0.224953 2.00000000 :BAN00024: 24 0.209156 0.290648 2.00000000 :BAN00025: 25 0.237932 0.290648 2.00000000 :BAN00026: 26 0.238584 0.321243 2.00000000 :BAN00027: 27 0.263803 0.328761 2.00000000 :BAN00028: 28 0.272283 0.369842 1.96100990 :BAN00029: 29 0.313304 0.399896 1.89607181 :BAN00030: 30 0.314227 0.413195 1.81857266 :BAN00031: 31 0.344923 0.470865 0.20994863 :BAN00032: 32 0.345492 0.484333 0.11439701 :BAN00033: 33 0.419633 0.591150 0.00000000 :BAN00034: 34 0.419757 0.591150 0.00000000 :BAN00035: 35 0.678101 0.857364 0.00000000 :BAN00036: 36 0.679444 0.877154 0.00000000 :BAN00037: 37 0.699147 0.914425 0.00000000 Energy to separate low and high energystates: -0.04416 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86424 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2567 0.0328 2.1659 4.3548 0.0000 1.3559 1.1891 1.3040 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1969 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.236173 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0151 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1490 1.7422 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.574070 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107719187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422738640 Ry :2S 001: 2S -59.347192047 Ry :2PP001: 2P* -51.049314496 Ry :2P 001: 2P -50.131900512 Ry :3S 001: 3S -6.018435781 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.781 0.000 0.000 -861.781 :1S 002: 1S -2322.267678251 Ry :2S 002: 2S -355.323942806 Ry :2PP002: 2P* -332.849086427 Ry :2P 002: 2P -312.674147494 Ry :3S 002: 3S -70.068208658 Ry :3PP002: 3P* -60.830348953 Ry :3P 002: 3P -57.070041587 Ry :3DD002: 3D* -40.781907548 Ry :3D 002: 3D -39.995625297 Ry :4S 002: 4S -11.267641700 Ry :4PP002: 4P* -8.093881878 Ry :4P 002: 4P -7.380445726 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865312 0.000000 14883.108754 14888.974066 :RTO002: 2 114.707714 0.000000 226135.403938 226250.111652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4086922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0002358 for atom 1 spin 1) 0.0001496 :BIG check (qbig,qrms,qtot) 0.786D-04 0.122D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37641 DISTAN 0.0000887 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001995 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.8705 Expected 0.0068 Next 0.0906 All 0.8702 :INFO : Bounds 0.667D-01 0.200D+00 0.110D+01 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 4.644 RED 0.870 PRED 0.007 NEXT 0.091 :INFO : DMIXM and Projections 0.667D-01 0.906D-01 :DIRP : |BROYD|= 0.263D-02 |PRATT|= 0.171D-03 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.807D-03 ANGLE= 15.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.956 0.000 0.000 -46.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.956000000 partial forces ------- FeTe.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40803E+00 :EFG001: EFG = -0.29577 *10**21 V / m**2 V20 TOT/SRF= -0.25614 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14788 0.00000 0.00000 0.14788 0.00000 0.00000 0.00000 0.14788 0.00000 0.00000 0.14788 0.00000 0.00000 0.00000 -0.29577 0.00000 0.00000 -0.29577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52638 *10**21 V / m**2 V20 TOT/SRF= -7.38406 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26319 0.00000 0.00000 4.26319 0.00000 0.00000 0.00000 4.26319 0.00000 0.00000 4.26319 0.00000 0.00000 0.00000 -8.52638 0.00000 0.00000 -8.52638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.000 0.000 0.000 815.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375490E-03 :DEN : DENSITY INTEGRALS = -12809.007170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49029 0.64191 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22399 -0.49029 -0.73371 v5,v5c,v5x 0.13040 0.64191 -0.51151 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70157 v5,v5c,v5x 0.01105 0.71261 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300669 -3.5300669 -3.5228357 -3.5228357 -3.5215917 :EIG00006: -3.5199913 -2.2572143 -2.2571893 -2.2559737 -2.2558847 :EIG00011: -2.2557299 -2.2557299 -2.2554867 -2.2554867 -2.2543749 :EIG00016: -2.2543332 -0.4890242 -0.3859814 0.0058518 0.1514430 :EIG00021: 0.1867429 0.1867429 0.2037241 0.2758903 0.2758903 :EIG00026: 0.2846642 0.3159222 0.3699122 0.3887794 0.3887794 :EIG00031: 0.4135719 0.4578140 0.5911274 0.5911274 0.6901284 :EIG00036: 0.7930531 0.7964991 0.8606951 0.8606951 0.8678454 :EIG00041: 1.1334618 1.1476076 1.1559811 1.3368221 1.3368221 :EIG00046: 1.3718479 1.4055295 1.4337926 1.4337926 1.4612247 :EIG00051: 1.5466709 1.5466709 1.6410111 1.6983262 1.7051682 :EIG00056: 1.7051682 1.7076133 1.7302945 1.7629813 1.8656225 :EIG00061: 1.9274867 1.9274867 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155491 0.210093 2.00000000 :BAN00023: 23 0.180976 0.224962 2.00000000 :BAN00024: 24 0.209151 0.290614 2.00000000 :BAN00025: 25 0.237958 0.290614 2.00000000 :BAN00026: 26 0.238572 0.321172 2.00000000 :BAN00027: 27 0.263821 0.328729 2.00000000 :BAN00028: 28 0.272253 0.369921 1.96103699 :BAN00029: 29 0.313289 0.399864 1.89520679 :BAN00030: 30 0.314241 0.413168 1.81874133 :BAN00031: 31 0.344858 0.470857 0.21056215 :BAN00032: 32 0.345427 0.484325 0.11445273 :BAN00033: 33 0.419617 0.591127 0.00000000 :BAN00034: 34 0.419740 0.591127 0.00000000 :BAN00035: 35 0.678094 0.857373 0.00000000 :BAN00036: 36 0.679436 0.877164 0.00000000 :BAN00037: 37 0.699169 0.914431 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5208 6.2569 0.0328 2.1660 4.3548 0.0000 1.3563 1.1885 1.3036 2.4086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1287 0.4586 0.1817 6.1970 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.297387 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0151 0.6059 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1491 1.7421 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.567111 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107694389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8359279511 = 26.1713334608 sum_i Sigma_oo(i)*n(i)/2= 81.8958426099 *n/2= 81.821374004 :EORB -0.732847117004 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422771748 Ry :2S 001: 2S -59.347238597 Ry :2PP001: 2P* -51.049359905 Ry :2P 001: 2P -50.131946009 Ry :3S 001: 3S -6.018457731 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.341 0.000 0.000 -862.341 :1S 002: 1S -2322.267655310 Ry :2S 002: 2S -355.323919608 Ry :2PP002: 2P* -332.849063259 Ry :2P 002: 2P -312.674124318 Ry :3S 002: 3S -70.068186494 Ry :3PP002: 3P* -60.830326728 Ry :3P 002: 3P -57.070019467 Ry :3DD002: 3D* -40.781885178 Ry :3D 002: 3D -39.995602956 Ry :4S 002: 4S -11.267624796 Ry :4PP002: 4P* -8.093865351 Ry :4P 002: 4P -7.380429496 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865305 0.000000 14883.109044 14888.974348 :RTO002: 2 114.707645 0.000000 226135.403007 226250.110651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4028174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0000408 for atom 1 spin 1) 0.0000305 :BIG check (qbig,qrms,qtot) 0.136D-04 0.228D-04 0.305D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37730 DISTAN 0.0000252 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000127 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.2057 Expected 0.0906 Next 0.9757 All 0.0811 :INFO : Bounds 0.133D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.951 RED 0.206 PRED 0.091 NEXT 0.976 :INFO : DMIXM and Projections 0.102D+00 0.976D+00 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.634D-04 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.999D-04 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256061 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.341 0.000 0.000 -47.341 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.341 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.341000000 partial forces ------- FeTe.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40803E+00 :EFG001: EFG = -0.29469 *10**21 V / m**2 V20 TOT/SRF= -0.25521 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14734 0.00000 0.00000 0.14734 0.00000 0.00000 0.00000 0.14734 0.00000 0.00000 0.14734 0.00000 0.00000 0.00000 -0.29469 0.00000 0.00000 -0.29469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52489 *10**21 V / m**2 V20 TOT/SRF= -7.38277 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26244 0.00000 0.00000 4.26244 0.00000 0.00000 0.00000 4.26244 0.00000 0.00000 4.26244 0.00000 0.00000 0.00000 -8.52489 0.00000 0.00000 -8.52489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.694 0.000 0.000 815.694 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375715E-03 :DEN : DENSITY INTEGRALS = -12809.006846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49029 0.64192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22400 -0.49029 -0.73371 v5,v5c,v5x 0.13041 0.64192 -0.51151 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70157 v5,v5c,v5x 0.01105 0.71261 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300687 -3.5300687 -3.5228374 -3.5228374 -3.5215937 :EIG00006: -3.5199934 -2.2572158 -2.2571908 -2.2559752 -2.2558862 :EIG00011: -2.2557319 -2.2557319 -2.2554886 -2.2554886 -2.2543770 :EIG00016: -2.2543352 -0.4890260 -0.3859835 0.0058510 0.1514400 :EIG00021: 0.1867399 0.1867399 0.2037206 0.2758879 0.2758879 :EIG00026: 0.2846626 0.3159198 0.3699097 0.3887778 0.3887778 :EIG00031: 0.4135695 0.4578155 0.5911272 0.5911272 0.6901255 :EIG00036: 0.7930505 0.7964989 0.8606940 0.8606940 0.8678442 :EIG00041: 1.1334613 1.1476084 1.1559826 1.3368196 1.3368196 :EIG00046: 1.3718500 1.4055306 1.4337938 1.4337938 1.4612226 :EIG00051: 1.5466709 1.5466709 1.6410103 1.6983271 1.7051680 :EIG00056: 1.7051680 1.7076104 1.7302945 1.7629778 1.8656212 :EIG00061: 1.9274870 1.9274870 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155490 0.210092 2.00000000 :BAN00023: 23 0.180974 0.224961 2.00000000 :BAN00024: 24 0.209151 0.290611 2.00000000 :BAN00025: 25 0.237955 0.290611 2.00000000 :BAN00026: 26 0.238569 0.321170 2.00000000 :BAN00027: 27 0.263817 0.328728 2.00000000 :BAN00028: 28 0.272250 0.369919 1.96103422 :BAN00029: 29 0.313286 0.399862 1.89521289 :BAN00030: 30 0.314238 0.413166 1.81874542 :BAN00031: 31 0.344855 0.470856 0.21055602 :BAN00032: 32 0.345424 0.484325 0.11445145 :BAN00033: 33 0.419616 0.591127 0.00000000 :BAN00034: 34 0.419739 0.591127 0.00000000 :BAN00035: 35 0.678094 0.857373 0.00000000 :BAN00036: 36 0.679435 0.877163 0.00000000 :BAN00037: 37 0.699169 0.914429 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.379576 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485532 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109025101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422770154 Ry :2S 001: 2S -59.347237095 Ry :2PP001: 2P* -51.049358328 Ry :2P 001: 2P -50.131944440 Ry :3S 001: 3S -6.018459359 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.844 0.000 0.000 -862.844 :1S 002: 1S -2322.267658862 Ry :2S 002: 2S -355.323923293 Ry :2PP002: 2P* -332.849066926 Ry :2P 002: 2P -312.674127990 Ry :3S 002: 3S -70.068189984 Ry :3PP002: 3P* -60.830330229 Ry :3P 002: 3P -57.070022946 Ry :3DD002: 3D* -40.781888713 Ry :3D 002: 3D -39.995606484 Ry :4S 002: 4S -11.267627046 Ry :4PP002: 4P* -8.093867508 Ry :4P 002: 4P -7.380431580 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865423 0.000000 14883.108928 14888.974351 :RTO002: 2 114.709121 0.000000 226135.403126 226250.112247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005315 :DIS : CHARGE DISTANCE ( 0.0006270 for atom 1 spin 1) 0.0005793 :BIG check (qbig,qrms,qtot) 0.209D-03 0.411D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37728 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002916 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 16.6165 Expected 0.9757 Next 0.0479 All 18.0294 :INFO : Bounds 0.512D-01 0.200D+00 0.209D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 16.616 PRED 0.976 NEXT 0.048 :INFO : DMIXM and Projections 0.512D-01 0.479D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.162D-03 ANGLE= 111.5 DEGREES :DIRB : |BROYD|= 0.925D-04 |PRATT|= 0.901D-03 ANGLE= 134.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.150 0.000 0.000 -47.150 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.150 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.150000000 partial forces ------- FeTe.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40803E+00 :EFG001: EFG = -0.29511 *10**21 V / m**2 V20 TOT/SRF= -0.25557 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14755 0.00000 0.00000 0.14755 0.00000 0.00000 0.00000 0.14755 0.00000 0.00000 0.14755 0.00000 0.00000 0.00000 -0.29511 0.00000 0.00000 -0.29511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52469 *10**21 V / m**2 V20 TOT/SRF= -7.38260 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26235 0.00000 0.00000 4.26235 0.00000 0.00000 0.00000 4.26235 0.00000 0.00000 4.26235 0.00000 0.00000 0.00000 -8.52469 0.00000 0.00000 -8.52469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.359 0.000 0.000 815.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375600E-03 :DEN : DENSITY INTEGRALS = -12809.006888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49029 0.64192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22400 -0.49029 -0.73371 v5,v5c,v5x 0.13040 0.64192 -0.51151 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70157 v5,v5c,v5x 0.01105 0.71261 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300695 -3.5300695 -3.5228382 -3.5228382 -3.5215941 :EIG00006: -3.5199937 -2.2572149 -2.2571899 -2.2559743 -2.2558853 :EIG00011: -2.2557309 -2.2557309 -2.2554876 -2.2554876 -2.2543760 :EIG00016: -2.2543342 -0.4890251 -0.3859824 0.0058512 0.1514405 :EIG00021: 0.1867405 0.1867405 0.2037210 0.2758885 0.2758885 :EIG00026: 0.2846623 0.3159198 0.3699093 0.3887779 0.3887779 :EIG00031: 0.4135691 0.4578147 0.5911271 0.5911271 0.6901267 :EIG00036: 0.7930513 0.7964986 0.8606943 0.8606943 0.8678447 :EIG00041: 1.1334613 1.1476079 1.1559817 1.3368206 1.3368206 :EIG00046: 1.3718490 1.4055301 1.4337933 1.4337933 1.4612236 :EIG00051: 1.5466708 1.5466708 1.6410108 1.6983266 1.7051681 :EIG00056: 1.7051681 1.7076115 1.7302943 1.7629794 1.8656217 :EIG00061: 1.9274867 1.9274867 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155490 0.210092 2.00000000 :BAN00023: 23 0.180975 0.224961 2.00000000 :BAN00024: 24 0.209150 0.290612 2.00000000 :BAN00025: 25 0.237955 0.290612 2.00000000 :BAN00026: 26 0.238569 0.321170 2.00000000 :BAN00027: 27 0.263818 0.328728 2.00000000 :BAN00028: 28 0.272251 0.369919 1.96103444 :BAN00029: 29 0.313286 0.399862 1.89521545 :BAN00030: 30 0.314238 0.413167 1.81874342 :BAN00031: 31 0.344855 0.470856 0.21055613 :BAN00032: 32 0.345424 0.484324 0.11445056 :BAN00033: 33 0.419615 0.591127 0.00000000 :BAN00034: 34 0.419739 0.591127 0.00000000 :BAN00035: 35 0.678094 0.857373 0.00000000 :BAN00036: 36 0.679435 0.877164 0.00000000 :BAN00037: 37 0.699169 0.914429 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.379459 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485622 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109003327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422773246 Ry :2S 001: 2S -59.347239938 Ry :2PP001: 2P* -51.049361239 Ry :2P 001: 2P -50.131947345 Ry :3S 001: 3S -6.018460162 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.598 0.000 0.000 -862.598 :1S 002: 1S -2322.267658047 Ry :2S 002: 2S -355.323922270 Ry :2PP002: 2P* -332.849065946 Ry :2P 002: 2P -312.674126998 Ry :3S 002: 3S -70.068188703 Ry :3PP002: 3P* -60.830328958 Ry :3P 002: 3P -57.070021670 Ry :3DD002: 3D* -40.781887456 Ry :3D 002: 3D -39.995605226 Ry :4S 002: 4S -11.267625940 Ry :4PP002: 4P* -8.093866427 Ry :4P 002: 4P -7.380430518 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865408 0.000000 14883.108988 14888.974396 :RTO002: 2 114.709027 0.000000 226135.403105 226250.112132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711711 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005327 :DIS : CHARGE DISTANCE ( 0.0006255 for atom 1 spin 1) 0.0005791 :BIG check (qbig,qrms,qtot) 0.209D-03 0.411D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37728 DISTAN 0.0001290 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002927 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0029 Expected 0.0479 Next 0.0345 All 1.0038 :INFO : Bounds 0.511D-01 0.200D+00 0.289D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 1.003 PRED 0.048 NEXT 0.035 :INFO : DMIXM and Projections 0.511D-01 0.345D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.162D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.327D-03 |PRATT|= 0.901D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.239 0.000 0.000 -47.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.239000000 partial forces ------- FeTe.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29443 *10**21 V / m**2 V20 TOT/SRF= -0.25498 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14721 0.00000 0.00000 0.14721 0.00000 0.00000 0.00000 0.14721 0.00000 0.00000 0.14721 0.00000 0.00000 0.00000 -0.29443 0.00000 0.00000 -0.29443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52460 *10**21 V / m**2 V20 TOT/SRF= -7.38252 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26230 0.00000 0.00000 4.26230 0.00000 0.00000 0.00000 4.26230 0.00000 0.00000 4.26230 0.00000 0.00000 0.00000 -8.52460 0.00000 0.00000 -8.52460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.598 0.000 0.000 816.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376102E-03 :DEN : DENSITY INTEGRALS = -12809.006580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22400 -0.49030 -0.73371 v5,v5c,v5x 0.13042 0.64193 -0.51151 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300677 -3.5300677 -3.5228364 -3.5228364 -3.5215907 :EIG00006: -3.5199903 -2.2572193 -2.2571944 -2.2559788 -2.2558898 :EIG00011: -2.2557355 -2.2557355 -2.2554923 -2.2554923 -2.2543808 :EIG00016: -2.2543390 -0.4890286 -0.3859867 0.0058509 0.1514383 :EIG00021: 0.1867388 0.1867388 0.2037192 0.2758865 0.2758865 :EIG00026: 0.2846641 0.3159208 0.3699096 0.3887781 0.3887781 :EIG00031: 0.4135694 0.4578164 0.5911272 0.5911272 0.6901214 :EIG00036: 0.7930468 0.7965001 0.8606931 0.8606931 0.8678432 :EIG00041: 1.1334601 1.1476095 1.1559860 1.3368176 1.3368176 :EIG00046: 1.3718531 1.4055318 1.4337949 1.4337949 1.4612205 :EIG00051: 1.5466704 1.5466704 1.6410041 1.6983279 1.7051672 :EIG00056: 1.7051672 1.7076075 1.7302950 1.7629696 1.8656201 :EIG00061: 1.9274888 1.9274888 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155489 0.210093 2.00000000 :BAN00023: 23 0.180973 0.224959 2.00000000 :BAN00024: 24 0.209151 0.290610 2.00000000 :BAN00025: 25 0.237955 0.290610 2.00000000 :BAN00026: 26 0.238569 0.321170 2.00000000 :BAN00027: 27 0.263816 0.328730 2.00000000 :BAN00028: 28 0.272250 0.369919 1.96103380 :BAN00029: 29 0.313286 0.399862 1.89521806 :BAN00030: 30 0.314238 0.413165 1.81874705 :BAN00031: 31 0.344856 0.470857 0.21054841 :BAN00032: 32 0.345425 0.484325 0.11445268 :BAN00033: 33 0.419618 0.591127 0.00000000 :BAN00034: 34 0.419741 0.591127 0.00000000 :BAN00035: 35 0.678092 0.857373 0.00000000 :BAN00036: 36 0.679434 0.877163 0.00000000 :BAN00037: 37 0.699171 0.914426 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.378990 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485321 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109103096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422761535 Ry :2S 001: 2S -59.347229783 Ry :2PP001: 2P* -51.049350776 Ry :2P 001: 2P -50.131936910 Ry :3S 001: 3S -6.018457302 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.513 0.000 0.000 -863.513 :1S 002: 1S -2322.267664077 Ry :2S 002: 2S -355.323928499 Ry :2PP002: 2P* -332.849072133 Ry :2P 002: 2P -312.674133196 Ry :3S 002: 3S -70.068194986 Ry :3PP002: 3P* -60.830335243 Ry :3P 002: 3P -57.070027942 Ry :3DD002: 3D* -40.781893751 Ry :3D 002: 3D -39.995611517 Ry :4S 002: 4S -11.267631120 Ry :4PP002: 4P* -8.093871498 Ry :4P 002: 4P -7.380435506 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865449 0.000000 14883.108914 14888.974363 :RTO002: 2 114.709370 0.000000 226135.403345 226250.112715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248790 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005254 :DIS : CHARGE DISTANCE ( 0.0006274 for atom 1 spin 1) 0.0005764 :BIG check (qbig,qrms,qtot) 0.209D-03 0.409D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37724 DISTAN 0.0001267 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002884 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9836 Expected 0.0345 Next 0.0317 All 0.9853 :INFO : Bounds 0.518D-01 0.200D+00 0.316D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.950 RED 0.984 PRED 0.035 NEXT 0.032 :INFO : DMIXM and Projections 0.518D-01 0.317D-01 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.161D-03 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.901D-03 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.915 0.000 0.000 -46.915 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.915 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.915000000 partial forces ------- FeTe.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29535 *10**21 V / m**2 V20 TOT/SRF= -0.25578 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14768 0.00000 0.00000 0.14768 0.00000 0.00000 0.00000 0.14768 0.00000 0.00000 0.14768 0.00000 0.00000 0.00000 -0.29535 0.00000 0.00000 -0.29535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52578 *10**21 V / m**2 V20 TOT/SRF= -7.38354 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26289 0.00000 0.00000 4.26289 0.00000 0.00000 0.00000 4.26289 0.00000 0.00000 4.26289 0.00000 0.00000 0.00000 -8.52578 0.00000 0.00000 -8.52578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.814 0.000 0.000 816.814 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376315E-03 :DEN : DENSITY INTEGRALS = -12809.006274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49030 -0.73371 v5,v5c,v5x 0.13042 0.64192 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300686 -3.5300686 -3.5228373 -3.5228373 -3.5215891 :EIG00006: -3.5199887 -2.2572219 -2.2571970 -2.2559813 -2.2558923 :EIG00011: -2.2557378 -2.2557378 -2.2554945 -2.2554945 -2.2543830 :EIG00016: -2.2543412 -0.4890296 -0.3859881 0.0058514 0.1514383 :EIG00021: 0.1867393 0.1867393 0.2037189 0.2758862 0.2758862 :EIG00026: 0.2846647 0.3159215 0.3699089 0.3887784 0.3887784 :EIG00031: 0.4135686 0.4578148 0.5911259 0.5911259 0.6901196 :EIG00036: 0.7930434 0.7965013 0.8606934 0.8606934 0.8678429 :EIG00041: 1.1334578 1.1476093 1.1559885 1.3368182 1.3368182 :EIG00046: 1.3718551 1.4055319 1.4337946 1.4337946 1.4612213 :EIG00051: 1.5466689 1.5466689 1.6409942 1.6983273 1.7051660 :EIG00056: 1.7051660 1.7076072 1.7302951 1.7629610 1.8656199 :EIG00061: 1.9274907 1.9274907 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155489 0.210092 2.00000000 :BAN00023: 23 0.180973 0.224958 2.00000000 :BAN00024: 24 0.209151 0.290610 2.00000000 :BAN00025: 25 0.237955 0.290610 2.00000000 :BAN00026: 26 0.238569 0.321171 2.00000000 :BAN00027: 27 0.263817 0.328730 2.00000000 :BAN00028: 28 0.272251 0.369918 1.96103446 :BAN00029: 29 0.313287 0.399862 1.89522634 :BAN00030: 30 0.314238 0.413165 1.81874358 :BAN00031: 31 0.344857 0.470856 0.21054392 :BAN00032: 32 0.345426 0.484325 0.11445171 :BAN00033: 33 0.419618 0.591126 0.00000000 :BAN00034: 34 0.419741 0.591126 0.00000000 :BAN00035: 35 0.678089 0.857372 0.00000000 :BAN00036: 36 0.679431 0.877162 0.00000000 :BAN00037: 37 0.699171 0.914425 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.378256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485204 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000006 :SUM : SUM OF EIGENVALUES = -83.109153803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422760379 Ry :2S 001: 2S -59.347230142 Ry :2PP001: 2P* -51.049350984 Ry :2P 001: 2P -50.131937129 Ry :3S 001: 3S -6.018457517 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.689 0.000 0.000 -863.689 :1S 002: 1S -2322.267669406 Ry :2S 002: 2S -355.323932961 Ry :2PP002: 2P* -332.849076768 Ry :2P 002: 2P -312.674137779 Ry :3S 002: 3S -70.068198136 Ry :3PP002: 3P* -60.830338446 Ry :3P 002: 3P -57.070031101 Ry :3DD002: 3D* -40.781897046 Ry :3D 002: 3D -39.995614796 Ry :4S 002: 4S -11.267633636 Ry :4PP002: 4P* -8.093873989 Ry :4P 002: 4P -7.380437976 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865426 0.000000 14883.109190 14888.974616 :RTO002: 2 114.709422 0.000000 226135.403636 226250.113058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005192 :DIS : CHARGE DISTANCE ( 0.0006193 for atom 1 spin 1) 0.0005692 :BIG check (qbig,qrms,qtot) 0.206D-03 0.404D-03 0.569D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37720 DISTAN 0.0001239 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002867 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9861 Expected 0.0317 Next 0.0313 All 0.9933 :INFO : Bounds 0.522D-01 0.200D+00 0.319D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 0.986 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.522D-01 0.313D-01 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.159D-03 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.839D-04 |PRATT|= 0.901D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254491 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.875 0.000 0.000 -46.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.875 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.875000000 partial forces ------- FeTe.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29556 *10**21 V / m**2 V20 TOT/SRF= -0.25596 0.00959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14778 0.00000 0.00000 0.14778 0.00000 0.00000 0.00000 0.14778 0.00000 0.00000 0.14778 0.00000 0.00000 0.00000 -0.29556 0.00000 0.00000 -0.29556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52561 *10**21 V / m**2 V20 TOT/SRF= -7.38339 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26280 0.00000 0.00000 4.26280 0.00000 0.00000 0.00000 4.26280 0.00000 0.00000 4.26280 0.00000 0.00000 0.00000 -8.52561 0.00000 0.00000 -8.52561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.893 0.000 0.000 816.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376433E-03 :DEN : DENSITY INTEGRALS = -12809.006258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49029 0.64192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49029 -0.73371 v5,v5c,v5x 0.13042 0.64192 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300688 -3.5300688 -3.5228375 -3.5228375 -3.5215879 :EIG00006: -3.5199875 -2.2572225 -2.2571975 -2.2559819 -2.2558928 :EIG00011: -2.2557383 -2.2557383 -2.2554950 -2.2554950 -2.2543836 :EIG00016: -2.2543418 -0.4890300 -0.3859886 0.0058514 0.1514382 :EIG00021: 0.1867396 0.1867396 0.2037188 0.2758862 0.2758862 :EIG00026: 0.2846653 0.3159222 0.3699087 0.3887787 0.3887787 :EIG00031: 0.4135683 0.4578144 0.5911257 0.5911257 0.6901191 :EIG00036: 0.7930424 0.7965017 0.8606933 0.8606933 0.8678430 :EIG00041: 1.1334573 1.1476092 1.1559891 1.3368183 1.3368183 :EIG00046: 1.3718555 1.4055319 1.4337945 1.4337945 1.4612214 :EIG00051: 1.5466685 1.5466685 1.6409918 1.6983271 1.7051657 :EIG00056: 1.7051657 1.7076071 1.7302951 1.7629589 1.8656198 :EIG00061: 1.9274911 1.9274911 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155489 0.210092 2.00000000 :BAN00023: 23 0.180973 0.224957 2.00000000 :BAN00024: 24 0.209151 0.290610 2.00000000 :BAN00025: 25 0.237955 0.290610 2.00000000 :BAN00026: 26 0.238570 0.321172 2.00000000 :BAN00027: 27 0.263817 0.328730 2.00000000 :BAN00028: 28 0.272251 0.369918 1.96103462 :BAN00029: 29 0.313287 0.399863 1.89523020 :BAN00030: 30 0.314238 0.413166 1.81874258 :BAN00031: 31 0.344857 0.470856 0.21054104 :BAN00032: 32 0.345427 0.484325 0.11445156 :BAN00033: 33 0.419618 0.591126 0.00000000 :BAN00034: 34 0.419741 0.591126 0.00000000 :BAN00035: 35 0.678089 0.857372 0.00000000 :BAN00036: 36 0.679430 0.877161 0.00000000 :BAN00037: 37 0.699172 0.914425 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.377866 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485176 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -83.109163544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422760244 Ry :2S 001: 2S -59.347230059 Ry :2PP001: 2P* -51.049350901 Ry :2P 001: 2P -50.131937046 Ry :3S 001: 3S -6.018457242 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.748 0.000 0.000 -863.748 :1S 002: 1S -2322.267669204 Ry :2S 002: 2S -355.323932871 Ry :2PP002: 2P* -332.849076650 Ry :2P 002: 2P -312.674137670 Ry :3S 002: 3S -70.068198320 Ry :3PP002: 3P* -60.830338618 Ry :3P 002: 3P -57.070031285 Ry :3DD002: 3D* -40.781897195 Ry :3D 002: 3D -39.995614949 Ry :4S 002: 4S -11.267634130 Ry :4PP002: 4P* -8.093874494 Ry :4P 002: 4P -7.380438491 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865420 0.000000 14883.109238 14888.974658 :RTO002: 2 114.709439 0.000000 226135.403652 226250.113091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254491 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006137 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005165 :DIS : CHARGE DISTANCE ( 0.0006137 for atom 1 spin 1) 0.0005651 :BIG check (qbig,qrms,qtot) 0.205D-03 0.401D-03 0.565D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37719 DISTAN 0.0001228 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002853 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9934 Expected 0.0313 Next 0.0301 All 0.9953 :INFO : Bounds 0.524D-01 0.200D+00 0.332D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.960 RED 0.993 PRED 0.031 NEXT 0.030 :INFO : DMIXM and Projections 0.524D-01 0.301D-01 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.159D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.901D-03 ANGLE= 150.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.855 0.000 0.000 -46.855 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.855 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.855000000 partial forces ------- FeTe.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29530 *10**21 V / m**2 V20 TOT/SRF= -0.25573 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14765 0.00000 0.00000 0.14765 0.00000 0.00000 0.00000 0.14765 0.00000 0.00000 0.14765 0.00000 0.00000 0.00000 -0.29530 0.00000 0.00000 -0.29530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52643 *10**21 V / m**2 V20 TOT/SRF= -7.38410 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26321 0.00000 0.00000 4.26321 0.00000 0.00000 0.00000 4.26321 0.00000 0.00000 4.26321 0.00000 0.00000 0.00000 -8.52643 0.00000 0.00000 -8.52643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.130 0.000 0.000 817.130 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376226E-03 :DEN : DENSITY INTEGRALS = -12809.006031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49030 -0.73371 v5,v5c,v5x 0.13042 0.64193 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300673 -3.5300673 -3.5228360 -3.5228360 -3.5215890 :EIG00006: -3.5199886 -2.2572237 -2.2571988 -2.2559831 -2.2558941 :EIG00011: -2.2557394 -2.2557394 -2.2554961 -2.2554961 -2.2543846 :EIG00016: -2.2543429 -0.4890304 -0.3859891 0.0058514 0.1514381 :EIG00021: 0.1867387 0.1867387 0.2037193 0.2758857 0.2758857 :EIG00026: 0.2846646 0.3159211 0.3699096 0.3887784 0.3887784 :EIG00031: 0.4135699 0.4578154 0.5911260 0.5911260 0.6901183 :EIG00036: 0.7930424 0.7965015 0.8606932 0.8606932 0.8678422 :EIG00041: 1.1334575 1.1476099 1.1559898 1.3368174 1.3368174 :EIG00046: 1.3718566 1.4055326 1.4337953 1.4337953 1.4612205 :EIG00051: 1.5466690 1.5466690 1.6409926 1.6983276 1.7051658 :EIG00056: 1.7051658 1.7076059 1.7302958 1.7629584 1.8656195 :EIG00061: 1.9274914 1.9274914 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155489 0.210093 2.00000000 :BAN00023: 23 0.180973 0.224957 2.00000000 :BAN00024: 24 0.209151 0.290609 2.00000000 :BAN00025: 25 0.237955 0.290609 2.00000000 :BAN00026: 26 0.238569 0.321171 2.00000000 :BAN00027: 27 0.263816 0.328730 2.00000000 :BAN00028: 28 0.272251 0.369919 1.96103476 :BAN00029: 29 0.313287 0.399862 1.89522237 :BAN00030: 30 0.314238 0.413165 1.81874428 :BAN00031: 31 0.344857 0.470857 0.21054565 :BAN00032: 32 0.345426 0.484325 0.11445295 :BAN00033: 33 0.419618 0.591126 0.00000000 :BAN00034: 34 0.419742 0.591126 0.00000000 :BAN00035: 35 0.678089 0.857372 0.00000000 :BAN00036: 36 0.679431 0.877161 0.00000000 :BAN00037: 37 0.699172 0.914425 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.378584 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485103 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109186206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422753676 Ry :2S 001: 2S -59.347225058 Ry :2PP001: 2P* -51.049345652 Ry :2P 001: 2P -50.131931820 Ry :3S 001: 3S -6.018456397 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.930 0.000 0.000 -863.930 :1S 002: 1S -2322.267676882 Ry :2S 002: 2S -355.323939366 Ry :2PP002: 2P* -332.849083405 Ry :2P 002: 2P -312.674144348 Ry :3S 002: 3S -70.068202434 Ry :3PP002: 3P* -60.830342832 Ry :3P 002: 3P -57.070035401 Ry :3DD002: 3D* -40.781901601 Ry :3D 002: 3D -39.995619320 Ry :4S 002: 4S -11.267635847 Ry :4PP002: 4P* -8.093876098 Ry :4P 002: 4P -7.380439996 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865443 0.000000 14883.109197 14888.974640 :RTO002: 2 114.709516 0.000000 226135.403904 226250.113420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005205 :DIS : CHARGE DISTANCE ( 0.0006224 for atom 1 spin 1) 0.0005714 :BIG check (qbig,qrms,qtot) 0.207D-03 0.406D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37719 DISTAN 0.0001241 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002885 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.0107 Expected 0.0301 Next 0.0290 All 1.0109 :INFO : Bounds 0.518D-01 0.200D+00 0.345D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 1.011 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.518D-01 0.290D-01 :DIRP : |BROYD|= 0.667D-04 |PRATT|= 0.159D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.333D-03 |PRATT|= 0.901D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.800 0.000 0.000 -46.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.800000000 partial forces ------- FeTe.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29533 *10**21 V / m**2 V20 TOT/SRF= -0.25577 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14767 0.00000 0.00000 0.14767 0.00000 0.00000 0.00000 0.14767 0.00000 0.00000 0.14767 0.00000 0.00000 0.00000 -0.29533 0.00000 0.00000 -0.29533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52407 *10**21 V / m**2 V20 TOT/SRF= -7.38206 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26203 0.00000 0.00000 4.26203 0.00000 0.00000 0.00000 4.26203 0.00000 0.00000 4.26203 0.00000 0.00000 0.00000 -8.52407 0.00000 0.00000 -8.52407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.293 0.000 0.000 817.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376699E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376699E-03 :DEN : DENSITY INTEGRALS = -12809.006230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49030 -0.73371 v5,v5c,v5x 0.13042 0.64192 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300677 -3.5300677 -3.5228364 -3.5228364 -3.5215845 :EIG00006: -3.5199841 -2.2572240 -2.2571990 -2.2559834 -2.2558943 :EIG00011: -2.2557401 -2.2557401 -2.2554969 -2.2554969 -2.2543856 :EIG00016: -2.2543438 -0.4890313 -0.3859902 0.0058513 0.1514376 :EIG00021: 0.1867398 0.1867398 0.2037182 0.2758861 0.2758861 :EIG00026: 0.2846670 0.3159239 0.3699091 0.3887795 0.3887795 :EIG00031: 0.4135685 0.4578149 0.5911261 0.5911261 0.6901174 :EIG00036: 0.7930412 0.7965024 0.8606928 0.8606928 0.8678427 :EIG00041: 1.1334573 1.1476097 1.1559902 1.3368173 1.3368173 :EIG00046: 1.3718562 1.4055323 1.4337949 1.4337949 1.4612202 :EIG00051: 1.5466684 1.5466684 1.6409905 1.6983276 1.7051654 :EIG00056: 1.7051654 1.7076060 1.7302951 1.7629565 1.8656194 :EIG00061: 1.9274916 1.9274916 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155489 0.210093 2.00000000 :BAN00023: 23 0.180973 0.224957 2.00000000 :BAN00024: 24 0.209151 0.290610 2.00000000 :BAN00025: 25 0.237956 0.290610 2.00000000 :BAN00026: 26 0.238570 0.321173 2.00000000 :BAN00027: 27 0.263817 0.328731 2.00000000 :BAN00028: 28 0.272252 0.369918 1.96103473 :BAN00029: 29 0.313288 0.399863 1.89523407 :BAN00030: 30 0.314239 0.413166 1.81874321 :BAN00031: 31 0.344859 0.470857 0.21053520 :BAN00032: 32 0.345428 0.484325 0.11445278 :BAN00033: 33 0.419619 0.591126 0.00000000 :BAN00034: 34 0.419743 0.591126 0.00000000 :BAN00035: 35 0.678089 0.857372 0.00000000 :BAN00036: 36 0.679430 0.877161 0.00000000 :BAN00037: 37 0.699172 0.914424 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.377234 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485098 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109176244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422756037 Ry :2S 001: 2S -59.347225724 Ry :2PP001: 2P* -51.049346535 Ry :2P 001: 2P -50.131932683 Ry :3S 001: 3S -6.018455189 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.035 0.000 0.000 -864.035 :1S 002: 1S -2322.267669649 Ry :2S 002: 2S -355.323933832 Ry :2PP002: 2P* -332.849077502 Ry :2P 002: 2P -312.674138554 Ry :3S 002: 3S -70.068200079 Ry :3PP002: 3P* -60.830340346 Ry :3P 002: 3P -57.070033035 Ry :3DD002: 3D* -40.781898868 Ry :3D 002: 3D -39.995616631 Ry :4S 002: 4S -11.267635980 Ry :4PP002: 4P* -8.093876322 Ry :4P 002: 4P -7.380440304 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865432 0.000000 14883.109156 14888.974588 :RTO002: 2 114.709566 0.000000 226135.403650 226250.113216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005102 :DIS : CHARGE DISTANCE ( 0.0006120 for atom 1 spin 1) 0.0005611 :BIG check (qbig,qrms,qtot) 0.204D-03 0.398D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37717 DISTAN 0.0001219 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002826 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.9810 Expected 0.0290 Next 0.0285 All 0.9798 :INFO : Bounds 0.529D-01 0.200D+00 0.351D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 0.981 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.529D-01 0.285D-01 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.159D-03 ANGLE= 151.3 DEGREES :DIRB : |BROYD|= 0.335D-03 |PRATT|= 0.901D-03 ANGLE= 162.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.742 0.000 0.000 -46.742 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.742 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.742000000 partial forces ------- FeTe.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29520 *10**21 V / m**2 V20 TOT/SRF= -0.25565 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14760 0.00000 0.00000 0.14760 0.00000 0.00000 0.00000 0.14760 0.00000 0.00000 0.14760 0.00000 0.00000 0.00000 -0.29520 0.00000 0.00000 -0.29520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52633 *10**21 V / m**2 V20 TOT/SRF= -7.38402 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26316 0.00000 0.00000 4.26316 0.00000 0.00000 0.00000 4.26316 0.00000 0.00000 4.26316 0.00000 0.00000 0.00000 -8.52633 0.00000 0.00000 -8.52633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.469 0.000 0.000 817.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442603E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376330E-03 :DEN : DENSITY INTEGRALS = -12809.006188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49030 -0.73371 v5,v5c,v5x 0.13043 0.64193 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300706 -3.5300706 -3.5228393 -3.5228393 -3.5215908 :EIG00006: -3.5199904 -2.2572222 -2.2571972 -2.2559816 -2.2558925 :EIG00011: -2.2557380 -2.2557380 -2.2554947 -2.2554947 -2.2543834 :EIG00016: -2.2543416 -0.4890309 -0.3859896 0.0058508 0.1514350 :EIG00021: 0.1867366 0.1867366 0.2037154 0.2758841 0.2758841 :EIG00026: 0.2846632 0.3159192 0.3699059 0.3887770 0.3887770 :EIG00031: 0.4135662 0.4578163 0.5911260 0.5911260 0.6901168 :EIG00036: 0.7930403 0.7965015 0.8606923 0.8606923 0.8678421 :EIG00041: 1.1334570 1.1476100 1.1559908 1.3368160 1.3368160 :EIG00046: 1.3718582 1.4055336 1.4337963 1.4337963 1.4612198 :EIG00051: 1.5466690 1.5466690 1.6409917 1.6983284 1.7051658 :EIG00056: 1.7051658 1.7076043 1.7302957 1.7629561 1.8656186 :EIG00061: 1.9274915 1.9274915 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155488 0.210092 2.00000000 :BAN00023: 23 0.180972 0.224956 2.00000000 :BAN00024: 24 0.209151 0.290607 2.00000000 :BAN00025: 25 0.237952 0.290607 2.00000000 :BAN00026: 26 0.238567 0.321169 2.00000000 :BAN00027: 27 0.263813 0.328729 2.00000000 :BAN00028: 28 0.272248 0.369915 1.96103149 :BAN00029: 29 0.313284 0.399861 1.89523854 :BAN00030: 30 0.314235 0.413163 1.81874524 :BAN00031: 31 0.344854 0.470856 0.21053483 :BAN00032: 32 0.345423 0.484324 0.11444990 :BAN00033: 33 0.419617 0.591126 0.00000000 :BAN00034: 34 0.419740 0.591126 0.00000000 :BAN00035: 35 0.678088 0.857372 0.00000000 :BAN00036: 36 0.679430 0.877161 0.00000000 :BAN00037: 37 0.699172 0.914423 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.378196 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485242 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109239540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422756213 Ry :2S 001: 2S -59.347227237 Ry :2PP001: 2P* -51.049347858 Ry :2P 001: 2P -50.131934024 Ry :3S 001: 3S -6.018459142 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.177 0.000 0.000 -864.177 :1S 002: 1S -2322.267670741 Ry :2S 002: 2S -355.323934199 Ry :2PP002: 2P* -332.849078030 Ry :2P 002: 2P -312.674139034 Ry :3S 002: 3S -70.068199065 Ry :3PP002: 3P* -60.830339389 Ry :3P 002: 3P -57.070032029 Ry :3DD002: 3D* -40.781898018 Ry :3D 002: 3D -39.995615763 Ry :4S 002: 4S -11.267634076 Ry :4PP002: 4P* -8.093874391 Ry :4P 002: 4P -7.380438347 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865469 0.000000 14883.109164 14888.974633 :RTO002: 2 114.709535 0.000000 226135.403757 226250.113293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005295 :DIS : CHARGE DISTANCE ( 0.0006356 for atom 1 spin 1) 0.0005825 :BIG check (qbig,qrms,qtot) 0.212D-03 0.414D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37719 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002894 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0239 Expected 0.0285 Next 0.0289 All 1.0239 :INFO : Bounds 0.517D-01 0.200D+00 0.346D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.974 RED 1.024 PRED 0.028 NEXT 0.029 :INFO : DMIXM and Projections 0.517D-01 0.289D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.160D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.395D-04 |PRATT|= 0.901D-03 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.708 0.000 0.000 -46.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.708000000 partial forces ------- FeTe.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40802E+00 :EFG001: EFG = -0.29512 *10**21 V / m**2 V20 TOT/SRF= -0.25558 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14756 0.00000 0.00000 0.14756 0.00000 0.00000 0.00000 0.14756 0.00000 0.00000 0.14756 0.00000 0.00000 0.00000 -0.29512 0.00000 0.00000 -0.29512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10700E+00 :EFG002: EFG = -8.52679 *10**21 V / m**2 V20 TOT/SRF= -7.38441 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26339 0.00000 0.00000 4.26339 0.00000 0.00000 0.00000 4.26339 0.00000 0.00000 4.26339 0.00000 0.00000 0.00000 -8.52679 0.00000 0.00000 -8.52679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.380 0.000 0.000 817.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376327E-03 :DEN : DENSITY INTEGRALS = -12809.006321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49030 0.64193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22401 -0.49030 -0.73371 v5,v5c,v5x 0.13043 0.64193 -0.51150 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01105 0.71261 -0.70156 v5,v5c,v5x 0.01105 0.71261 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300695 -3.5300695 -3.5228382 -3.5228382 -3.5215901 :EIG00006: -3.5199897 -2.2572218 -2.2571969 -2.2559813 -2.2558922 :EIG00011: -2.2557377 -2.2557377 -2.2554944 -2.2554944 -2.2543830 :EIG00016: -2.2543412 -0.4890307 -0.3859893 0.0058509 0.1514358 :EIG00021: 0.1867373 0.1867373 0.2037166 0.2758847 0.2758847 :EIG00026: 0.2846638 0.3159200 0.3699070 0.3887776 0.3887776 :EIG00031: 0.4135674 0.4578162 0.5911262 0.5911262 0.6901173 :EIG00036: 0.7930410 0.7965016 0.8606925 0.8606925 0.8678424 :EIG00041: 1.1334573 1.1476100 1.1559906 1.3368164 1.3368164 :EIG00046: 1.3718578 1.4055334 1.4337961 1.4337961 1.4612201 :EIG00051: 1.5466691 1.5466691 1.6409920 1.6983283 1.7051659 :EIG00056: 1.7051659 1.7076048 1.7302957 1.7629567 1.8656188 :EIG00061: 1.9274915 1.9274915 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155488 0.210092 2.00000000 :BAN00023: 23 0.180972 0.224957 2.00000000 :BAN00024: 24 0.209151 0.290608 2.00000000 :BAN00025: 25 0.237953 0.290608 2.00000000 :BAN00026: 26 0.238568 0.321169 2.00000000 :BAN00027: 27 0.263814 0.328730 2.00000000 :BAN00028: 28 0.272249 0.369916 1.96103237 :BAN00029: 29 0.313285 0.399861 1.89523417 :BAN00030: 30 0.314236 0.413164 1.81874502 :BAN00031: 31 0.344855 0.470856 0.21053753 :BAN00032: 32 0.345424 0.484325 0.11445091 :BAN00033: 33 0.419617 0.591126 0.00000000 :BAN00034: 34 0.419741 0.591126 0.00000000 :BAN00035: 35 0.678089 0.857372 0.00000000 :BAN00036: 36 0.679430 0.877161 0.00000000 :BAN00037: 37 0.699172 0.914424 0.00000000 Energy to separate low and high energystates: -0.04415 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4510 6.5207 6.2579 0.0328 2.1659 4.3548 0.0000 1.3580 1.1924 1.2992 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4585 0.1815 6.1980 0.3006 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.378292 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9767 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1498 -0.3968 0.0146 -0.4417 9.9222 -2.2557 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1271 0.1492 1.7415 0.1770 0.0544 0.2595 0.0149 0.2914 :VZZ002: EFG INSIDE SPHERE 2 = -8.485201 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109204550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422755947 Ry :2S 001: 2S -59.347226745 Ry :2PP001: 2P* -51.049347400 Ry :2P 001: 2P -50.131933562 Ry :3S 001: 3S -6.018458198 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.112 0.000 0.000 -864.112 :1S 002: 1S -2322.267668698 Ry :2S 002: 2S -355.323932454 Ry :2PP002: 2P* -332.849076219 Ry :2P 002: 2P -312.674137243 Ry :3S 002: 3S -70.068197932 Ry :3PP002: 3P* -60.830338229 Ry :3P 002: 3P -57.070030894 Ry :3DD002: 3D* -40.781896809 Ry :3D 002: 3D -39.995614562 Ry :4S 002: 4S -11.267633577 Ry :4PP002: 4P* -8.093873923 Ry :4P 002: 4P -7.380437905 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.865463 0.000000 14883.109153 14888.974616 :RTO002: 2 114.709517 0.000000 226135.403689 226250.113206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005265 :DIS : CHARGE DISTANCE ( 0.0006311 for atom 1 spin 1) 0.0005788 :BIG check (qbig,qrms,qtot) 0.210D-03 0.411D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37719 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002890 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9990 Expected 0.0289 Next 0.0770 All 0.9987 :INFO : Bounds 0.517D-01 0.200D+00 0.130D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.683 RED 0.999 PRED 0.029 NEXT 0.077 :INFO : DMIXM and Projections 0.517D-01 0.770D-01 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.188D-03 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.157D-01 |PRATT|= 0.906D-03 ANGLE= 18.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.732 0.000 0.000 -46.732 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.732 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.732000000 partial forces ------- FeTe.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40815E+00 :EFG001: EFG = -0.30470 *10**21 V / m**2 V20 TOT/SRF= -0.26388 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15235 0.00000 0.00000 0.15235 0.00000 0.00000 0.00000 0.15235 0.00000 0.00000 0.15235 0.00000 0.00000 0.00000 -0.30470 0.00000 0.00000 -0.30470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.41854 *10**21 V / m**2 V20 TOT/SRF= -7.29067 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20927 0.00000 0.00000 4.20927 0.00000 0.00000 0.00000 4.20927 0.00000 0.00000 4.20927 0.00000 0.00000 0.00000 -8.41854 0.00000 0.00000 -8.41854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.433 0.000 0.000 814.433 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392484E-03 :DEN : DENSITY INTEGRALS = -12808.995573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49004 0.64173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22381 -0.49004 -0.73377 v5,v5c,v5x 0.13028 0.64173 -0.51144 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300400 -3.5300400 -3.5228091 -3.5228091 -3.5214251 :EIG00006: -3.5198246 -2.2573271 -2.2573021 -2.2560867 -2.2559977 :EIG00011: -2.2558558 -2.2558558 -2.2556126 -2.2556126 -2.2545049 :EIG00016: -2.2544631 -0.4890590 -0.3860293 0.0058656 0.1514948 :EIG00021: 0.1868095 0.1868095 0.2037560 0.2759178 0.2759178 :EIG00026: 0.2847554 0.3160365 0.3699595 0.3888271 0.3888271 :EIG00031: 0.4135723 0.4577584 0.5911034 0.5911034 0.6901183 :EIG00036: 0.7930408 0.7965184 0.8607061 0.8607061 0.8678468 :EIG00041: 1.1334481 1.1475984 1.1559694 1.3368517 1.3368517 :EIG00046: 1.3717981 1.4054792 1.4337397 1.4337397 1.4612200 :EIG00051: 1.5466333 1.5466333 1.6409213 1.6982902 1.7051421 :EIG00056: 1.7051421 1.7076495 1.7302603 1.7629391 1.8656444 :EIG00061: 1.9274918 1.9274918 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155508 0.210090 2.00000000 :BAN00023: 23 0.180990 0.224945 2.00000000 :BAN00024: 24 0.209147 0.290667 2.00000000 :BAN00025: 25 0.238022 0.290667 2.00000000 :BAN00026: 26 0.238646 0.321285 2.00000000 :BAN00027: 27 0.263903 0.328773 2.00000000 :BAN00028: 28 0.272348 0.369969 1.96110436 :BAN00029: 29 0.313391 0.399906 1.89522895 :BAN00030: 30 0.314327 0.413209 1.81870854 :BAN00031: 31 0.344962 0.470870 0.21047131 :BAN00032: 32 0.345530 0.484329 0.11448683 :BAN00033: 33 0.419668 0.591103 0.00000000 :BAN00034: 34 0.419791 0.591103 0.00000000 :BAN00035: 35 0.678074 0.857351 0.00000000 :BAN00036: 36 0.679414 0.877148 0.00000000 :BAN00037: 37 0.699160 0.914441 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4509 6.5206 6.2572 0.0328 2.1659 4.3547 0.0000 1.3576 1.1925 1.2995 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3708 0.1289 0.4584 0.1816 6.1974 0.3007 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.340690 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9767 0.0152 0.6057 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1270 0.1492 1.7420 0.1770 0.0544 0.2596 0.0149 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.481063 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109597856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8663976668 = 26.174510488 sum_i Sigma_oo(i)*n(i)/2= 81.9165438487 *n/2= 81.9393563714 :EORB -0.745711240658 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422835649 Ry :2S 001: 2S -59.347265332 Ry :2PP001: 2P* -51.049392362 Ry :2P 001: 2P -50.131977934 Ry :3S 001: 3S -6.018388277 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.413 0.000 0.000 -861.413 :1S 002: 1S -2322.267796632 Ry :2S 002: 2S -355.324064067 Ry :2PP002: 2P* -332.849206926 Ry :2P 002: 2P -312.674268205 Ry :3S 002: 3S -70.068334168 Ry :3PP002: 3P* -60.830474353 Ry :3P 002: 3P -57.070166921 Ry :3DD002: 3D* -40.782032697 Ry :3D 002: 3D -39.995750459 Ry :4S 002: 4S -11.267754841 Ry :4PP002: 4P* -8.093993925 Ry :4P 002: 4P -7.380556939 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.864169 0.000000 14883.110623 14888.974792 :RTO002: 2 114.711707 0.000000 226135.404633 226250.116340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4028221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DIS : CHARGE DISTANCE ( 0.0000925 for atom 1 spin 1) 0.0000785 :BIG check (qbig,qrms,qtot) 0.308D-04 0.564D-04 0.785D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0000294 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000185 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.1728 Expected 0.0770 Next 0.9680 All 0.0764 :INFO : Bounds 0.103D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.173 PRED 0.077 NEXT 0.968 :INFO : DMIXM and Projections 0.103D+00 0.968D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.780D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.138D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.980 0.000 0.000 -46.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.980000000 partial forces ------- FeTe.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40814E+00 :EFG001: EFG = -0.30738 *10**21 V / m**2 V20 TOT/SRF= -0.26620 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15369 0.00000 0.00000 0.15369 0.00000 0.00000 0.00000 0.15369 0.00000 0.00000 0.15369 0.00000 0.00000 0.00000 -0.30738 0.00000 0.00000 -0.30738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.42007 *10**21 V / m**2 V20 TOT/SRF= -7.29200 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21004 0.00000 0.00000 4.21004 0.00000 0.00000 0.00000 4.21004 0.00000 0.00000 4.21004 0.00000 0.00000 0.00000 -8.42007 0.00000 0.00000 -8.42007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.113 0.000 0.000 814.113 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391987E-03 :DEN : DENSITY INTEGRALS = -12808.996131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49004 0.64173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22382 -0.49004 -0.73377 v5,v5c,v5x 0.13028 0.64173 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300499 -3.5300499 -3.5228191 -3.5228191 -3.5214343 :EIG00006: -3.5198338 -2.2573191 -2.2572941 -2.2560786 -2.2559896 :EIG00011: -2.2558474 -2.2558474 -2.2556041 -2.2556041 -2.2544962 :EIG00016: -2.2544544 -0.4890562 -0.3860257 0.0058654 0.1514903 :EIG00021: 0.1868053 0.1868053 0.2037485 0.2759157 0.2759157 :EIG00026: 0.2847494 0.3160295 0.3699505 0.3888229 0.3888229 :EIG00031: 0.4135631 0.4577595 0.5911028 0.5911028 0.6901207 :EIG00036: 0.7930415 0.7965165 0.8607056 0.8607056 0.8678470 :EIG00041: 1.1334488 1.1475979 1.1559674 1.3368514 1.3368514 :EIG00046: 1.3717988 1.4054793 1.4337405 1.4337405 1.4612209 :EIG00051: 1.5466343 1.5466343 1.6409272 1.6982908 1.7051431 :EIG00056: 1.7051431 1.7076501 1.7302593 1.7629452 1.8656453 :EIG00061: 1.9274898 1.9274898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155507 0.210088 2.00000000 :BAN00023: 23 0.180989 0.224945 2.00000000 :BAN00024: 24 0.209146 0.290664 2.00000000 :BAN00025: 25 0.238015 0.290664 2.00000000 :BAN00026: 26 0.238640 0.321277 2.00000000 :BAN00027: 27 0.263896 0.328768 2.00000000 :BAN00028: 28 0.272341 0.369960 1.96109686 :BAN00029: 29 0.313384 0.399903 1.89525757 :BAN00030: 30 0.314319 0.413206 1.81871028 :BAN00031: 31 0.344954 0.470867 0.21045871 :BAN00032: 32 0.345522 0.484327 0.11447658 :BAN00033: 33 0.419661 0.591103 0.00000000 :BAN00034: 34 0.419784 0.591103 0.00000000 :BAN00035: 35 0.678074 0.857351 0.00000000 :BAN00036: 36 0.679414 0.877148 0.00000000 :BAN00037: 37 0.699157 0.914441 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2609 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2010 0.3006 0.0265 0.2234 :VZZ001: EFG INSIDE SPHERE 1 = -0.341191 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1491 1.7406 0.1767 0.0544 0.2596 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.488967 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.112011291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422845845 Ry :2S 001: 2S -59.347277286 Ry :2PP001: 2P* -51.049404163 Ry :2P 001: 2P -50.131989748 Ry :3S 001: 3S -6.018398294 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.188 0.000 0.000 -861.188 :1S 002: 1S -2322.267784139 Ry :2S 002: 2S -355.324051384 Ry :2PP002: 2P* -332.849194280 Ry :2P 002: 2P -312.674255549 Ry :3S 002: 3S -70.068321814 Ry :3PP002: 3P* -60.830461976 Ry :3P 002: 3P -57.070154593 Ry :3DD002: 3D* -40.782020266 Ry :3D 002: 3D -39.995738040 Ry :4S 002: 4S -11.267745315 Ry :4PP002: 4P* -8.093984621 Ry :4P 002: 4P -7.380547808 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863024 0.000000 14883.110651 14888.973675 :RTO002: 2 114.697166 0.000000 226135.404333 226250.101499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013429 :DIS : CHARGE DISTANCE ( 0.0023725 for atom 1 spin 1) 0.0018577 :BIG check (qbig,qrms,qtot) 0.791D-03 0.136D-02 0.186D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37648 DISTAN 0.0001916 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005070 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 19.9111 Expected 0.9680 Next 0.0372 All 22.8260 :INFO : Bounds 0.517D-01 0.200D+00 0.269D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.149 RED 19.911 PRED 0.968 NEXT 0.037 :INFO : DMIXM and Projections 0.517D-01 0.372D-01 :DIRP : |BROYD|= 0.934D-04 |PRATT|= 0.255D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.157D-02 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.075 0.000 0.000 -47.075 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.075 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.075000000 partial forces ------- FeTe.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40815E+00 :EFG001: EFG = -0.30603 *10**21 V / m**2 V20 TOT/SRF= -0.26503 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15302 0.00000 0.00000 0.15302 0.00000 0.00000 0.00000 0.15302 0.00000 0.00000 0.15302 0.00000 0.00000 0.00000 -0.30603 0.00000 0.00000 -0.30603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.41967 *10**21 V / m**2 V20 TOT/SRF= -7.29164 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20983 0.00000 0.00000 4.20983 0.00000 0.00000 0.00000 4.20983 0.00000 0.00000 4.20983 0.00000 0.00000 0.00000 -8.41967 0.00000 0.00000 -8.41967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.373 0.000 0.000 814.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392269E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392269E-03 :DEN : DENSITY INTEGRALS = -12808.995966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49004 0.64173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22381 -0.49004 -0.73377 v5,v5c,v5x 0.13028 0.64173 -0.51144 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300396 -3.5300396 -3.5228086 -3.5228086 -3.5214243 :EIG00006: -3.5198238 -2.2573249 -2.2572999 -2.2560844 -2.2559954 :EIG00011: -2.2558533 -2.2558533 -2.2556101 -2.2556101 -2.2545022 :EIG00016: -2.2544605 -0.4890582 -0.3860282 0.0058660 0.1514952 :EIG00021: 0.1868101 0.1868101 0.2037563 0.2759184 0.2759184 :EIG00026: 0.2847558 0.3160370 0.3699598 0.3888276 0.3888276 :EIG00031: 0.4135727 0.4577589 0.5911040 0.5911040 0.6901192 :EIG00036: 0.7930418 0.7965185 0.8607064 0.8607064 0.8678470 :EIG00041: 1.1334488 1.1475986 1.1559692 1.3368520 1.3368520 :EIG00046: 1.3717983 1.4054793 1.4337399 1.4337399 1.4612203 :EIG00051: 1.5466339 1.5466339 1.6409227 1.6982905 1.7051424 :EIG00056: 1.7051424 1.7076501 1.7302606 1.7629408 1.8656450 :EIG00061: 1.9274917 1.9274917 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155508 0.210091 2.00000000 :BAN00023: 23 0.180991 0.224946 2.00000000 :BAN00024: 24 0.209148 0.290668 2.00000000 :BAN00025: 25 0.238022 0.290668 2.00000000 :BAN00026: 26 0.238647 0.321285 2.00000000 :BAN00027: 27 0.263903 0.328773 2.00000000 :BAN00028: 28 0.272348 0.369969 1.96110436 :BAN00029: 29 0.313392 0.399906 1.89523041 :BAN00030: 30 0.314327 0.413209 1.81870789 :BAN00031: 31 0.344963 0.470871 0.21047057 :BAN00032: 32 0.345531 0.484330 0.11448677 :BAN00033: 33 0.419669 0.591104 0.00000000 :BAN00034: 34 0.419792 0.591104 0.00000000 :BAN00035: 35 0.678075 0.857351 0.00000000 :BAN00036: 36 0.679415 0.877148 0.00000000 :BAN00037: 37 0.699160 0.914442 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2608 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2010 0.3006 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.341131 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1491 1.7406 0.1767 0.0544 0.2596 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.488552 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.111906880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422831816 Ry :2S 001: 2S -59.347262952 Ry :2PP001: 2P* -51.049389796 Ry :2P 001: 2P -50.131975384 Ry :3S 001: 3S -6.018387665 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.379 0.000 0.000 -861.379 :1S 002: 1S -2322.267792999 Ry :2S 002: 2S -355.324060184 Ry :2PP002: 2P* -332.849203091 Ry :2P 002: 2P -312.674264356 Ry :3S 002: 3S -70.068330199 Ry :3PP002: 3P* -60.830470384 Ry :3P 002: 3P -57.070162965 Ry :3DD002: 3D* -40.782028719 Ry :3D 002: 3D -39.995746483 Ry :4S 002: 4S -11.267751959 Ry :4PP002: 4P* -8.093991130 Ry :4P 002: 4P -7.380554211 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863000 0.000000 14883.110607 14888.973607 :RTO002: 2 114.697404 0.000000 226135.404551 226250.101955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013117 :DIS : CHARGE DISTANCE ( 0.0023120 for atom 1 spin 1) 0.0018119 :BIG check (qbig,qrms,qtot) 0.771D-03 0.133D-02 0.181D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37644 DISTAN 0.0001886 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004973 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9826 Expected 0.0372 Next 0.0378 All 0.9809 :INFO : Bounds 0.527D-01 0.200D+00 0.265D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 0.983 PRED 0.037 NEXT 0.038 :INFO : DMIXM and Projections 0.527D-01 0.378D-01 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.258D-03 ANGLE= 107.1 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.157D-02 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.006 0.000 0.000 -47.006 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.006 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.006000000 partial forces ------- FeTe.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40815E+00 :EFG001: EFG = -0.30637 *10**21 V / m**2 V20 TOT/SRF= -0.26532 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15318 0.00000 0.00000 0.15318 0.00000 0.00000 0.00000 0.15318 0.00000 0.00000 0.15318 0.00000 0.00000 0.00000 -0.30637 0.00000 0.00000 -0.30637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.41959 *10**21 V / m**2 V20 TOT/SRF= -7.29158 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20979 0.00000 0.00000 4.20979 0.00000 0.00000 0.00000 4.20979 0.00000 0.00000 4.20979 0.00000 0.00000 0.00000 -8.41959 0.00000 0.00000 -8.41959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.328 0.000 0.000 814.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392235E-03 :DEN : DENSITY INTEGRALS = -12808.995992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49004 0.64173 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22381 -0.49004 -0.73377 v5,v5c,v5x 0.13028 0.64173 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300417 -3.5300417 -3.5228108 -3.5228108 -3.5214261 :EIG00006: -3.5198256 -2.2573238 -2.2572988 -2.2560833 -2.2559943 :EIG00011: -2.2558522 -2.2558522 -2.2556090 -2.2556090 -2.2545011 :EIG00016: -2.2544594 -0.4890578 -0.3860278 0.0058659 0.1514942 :EIG00021: 0.1868092 0.1868092 0.2037547 0.2759179 0.2759179 :EIG00026: 0.2847546 0.3160356 0.3699579 0.3888267 0.3888267 :EIG00031: 0.4135707 0.4577590 0.5911038 0.5911038 0.6901195 :EIG00036: 0.7930417 0.7965182 0.8607062 0.8607062 0.8678470 :EIG00041: 1.1334488 1.1475984 1.1559688 1.3368519 1.3368519 :EIG00046: 1.3717984 1.4054793 1.4337400 1.4337400 1.4612204 :EIG00051: 1.5466340 1.5466340 1.6409235 1.6982905 1.7051425 :EIG00056: 1.7051425 1.7076501 1.7302603 1.7629416 1.8656451 :EIG00061: 1.9274913 1.9274913 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155508 0.210090 2.00000000 :BAN00023: 23 0.180990 0.224946 2.00000000 :BAN00024: 24 0.209147 0.290667 2.00000000 :BAN00025: 25 0.238020 0.290667 2.00000000 :BAN00026: 26 0.238645 0.321284 2.00000000 :BAN00027: 27 0.263902 0.328772 2.00000000 :BAN00028: 28 0.272347 0.369967 1.96110285 :BAN00029: 29 0.313390 0.399906 1.89523630 :BAN00030: 30 0.314326 0.413209 1.81870842 :BAN00031: 31 0.344961 0.470870 0.21046776 :BAN00032: 32 0.345529 0.484329 0.11448467 :BAN00033: 33 0.419667 0.591104 0.00000000 :BAN00034: 34 0.419790 0.591104 0.00000000 :BAN00035: 35 0.678074 0.857351 0.00000000 :BAN00036: 36 0.679415 0.877148 0.00000000 :BAN00037: 37 0.699159 0.914442 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2608 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2010 0.3006 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.341074 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1491 1.7406 0.1767 0.0544 0.2596 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.488629 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.111929417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422834455 Ry :2S 001: 2S -59.347265725 Ry :2PP001: 2P* -51.049392566 Ry :2P 001: 2P -50.131978154 Ry :3S 001: 3S -6.018389765 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.346 0.000 0.000 -861.346 :1S 002: 1S -2322.267791355 Ry :2S 002: 2S -355.324058545 Ry :2PP002: 2P* -332.849201452 Ry :2P 002: 2P -312.674262717 Ry :3S 002: 3S -70.068328630 Ry :3PP002: 3P* -60.830468810 Ry :3P 002: 3P -57.070161398 Ry :3DD002: 3D* -40.782027138 Ry :3D 002: 3D -39.995744904 Ry :4S 002: 4S -11.267750725 Ry :4PP002: 4P* -8.093989922 Ry :4P 002: 4P -7.380553023 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863004 0.000000 14883.110616 14888.973620 :RTO002: 2 114.697359 0.000000 226135.404510 226250.101869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013176 :DIS : CHARGE DISTANCE ( 0.0023238 for atom 1 spin 1) 0.0018207 :BIG check (qbig,qrms,qtot) 0.775D-03 0.134D-02 0.182D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37645 DISTAN 0.0001892 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004993 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0035 Expected 0.0378 Next 0.0273 All 1.0040 :INFO : Bounds 0.524D-01 0.200D+00 0.367D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.197 RED 1.004 PRED 0.038 NEXT 0.027 :INFO : DMIXM and Projections 0.524D-01 0.273D-01 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.259D-03 ANGLE= 129.8 DEGREES :DIRB : |BROYD|= 0.723D-03 |PRATT|= 0.157D-02 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.018 0.000 0.000 -47.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.018000000 partial forces ------- FeTe.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40813E+00 :EFG001: EFG = -0.31253 *10**21 V / m**2 V20 TOT/SRF= -0.27066 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15627 0.00000 0.00000 0.15627 0.00000 0.00000 0.00000 0.15627 0.00000 0.00000 0.15627 0.00000 0.00000 0.00000 -0.31253 0.00000 0.00000 -0.31253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10694E+00 :EFG002: EFG = -8.42095 *10**21 V / m**2 V20 TOT/SRF= -7.29276 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21048 0.00000 0.00000 4.21048 0.00000 0.00000 0.00000 4.21048 0.00000 0.00000 4.21048 0.00000 0.00000 0.00000 -8.42095 0.00000 0.00000 -8.42095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.210 0.000 0.000 815.210 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391654E-03 :DEN : DENSITY INTEGRALS = -12808.997081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64175 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22384 -0.49006 -0.73378 v5,v5c,v5x 0.13030 0.64175 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300592 -3.5300592 -3.5228284 -3.5228284 -3.5214395 :EIG00006: -3.5198390 -2.2573111 -2.2572861 -2.2560703 -2.2559813 :EIG00011: -2.2558391 -2.2558391 -2.2555958 -2.2555958 -2.2544878 :EIG00016: -2.2544460 -0.4890563 -0.3860252 0.0058654 0.1514815 :EIG00021: 0.1867970 0.1867970 0.2037353 0.2759105 0.2759105 :EIG00026: 0.2847444 0.3160217 0.3699396 0.3888179 0.3888179 :EIG00031: 0.4135517 0.4577647 0.5911040 0.5911040 0.6901171 :EIG00036: 0.7930378 0.7965168 0.8607031 0.8607031 0.8678443 :EIG00041: 1.1334495 1.1476004 1.1559714 1.3368457 1.3368457 :EIG00046: 1.3718074 1.4054829 1.4337453 1.4337453 1.4612170 :EIG00051: 1.5466366 1.5466366 1.6409278 1.6982945 1.7051435 :EIG00056: 1.7051435 1.7076457 1.7302601 1.7629414 1.8656459 :EIG00061: 1.9274901 1.9274901 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155506 0.210088 2.00000000 :BAN00023: 23 0.180985 0.224943 2.00000000 :BAN00024: 24 0.209146 0.290656 2.00000000 :BAN00025: 25 0.238002 0.290656 2.00000000 :BAN00026: 26 0.238631 0.321269 2.00000000 :BAN00027: 27 0.263885 0.328766 2.00000000 :BAN00028: 28 0.272332 0.369949 1.96108537 :BAN00029: 29 0.313374 0.399897 1.89529784 :BAN00030: 30 0.314309 0.413200 1.81872102 :BAN00031: 31 0.344944 0.470865 0.21042984 :BAN00032: 32 0.345513 0.484326 0.11446593 :BAN00033: 33 0.419656 0.591104 0.00000000 :BAN00034: 34 0.419779 0.591104 0.00000000 :BAN00035: 35 0.678073 0.857353 0.00000000 :BAN00036: 36 0.679414 0.877149 0.00000000 :BAN00037: 37 0.699157 0.914437 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86431 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2609 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2011 0.3006 0.0265 0.2234 :VZZ001: EFG INSIDE SPHERE 1 = -0.340250 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1491 1.7405 0.1767 0.0544 0.2595 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.489097 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.112091874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422815111 Ry :2S 001: 2S -59.347260599 Ry :2PP001: 2P* -51.049385466 Ry :2P 001: 2P -50.131971233 Ry :3S 001: 3S -6.018405483 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.003 0.000 0.000 -862.003 :1S 002: 1S -2322.267778237 Ry :2S 002: 2S -355.324043960 Ry :2PP002: 2P* -332.849187194 Ry :2P 002: 2P -312.674248365 Ry :3S 002: 3S -70.068312041 Ry :3PP002: 3P* -60.830452291 Ry :3P 002: 3P -57.070144856 Ry :3DD002: 3D* -40.782010740 Ry :3D 002: 3D -39.995728489 Ry :4S 002: 4S -11.267736298 Ry :4PP002: 4P* -8.093975730 Ry :4P 002: 4P -7.380539006 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863174 0.000000 14883.110417 14888.973591 :RTO002: 2 114.697127 0.000000 226135.404572 226250.101699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024250 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013934 :DIS : CHARGE DISTANCE ( 0.0024250 for atom 1 spin 1) 0.0019092 :BIG check (qbig,qrms,qtot) 0.808D-03 0.140D-02 0.191D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001999 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005174 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0466 Expected 0.0273 Next 0.0246 All 1.0368 :INFO : Bounds 0.506D-01 0.200D+00 0.407D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.216 RED 1.047 PRED 0.027 NEXT 0.025 :INFO : DMIXM and Projections 0.506D-01 0.246D-01 :DIRP : |BROYD|= 0.910D-04 |PRATT|= 0.265D-03 ANGLE= 132.1 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.157D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.793 0.000 0.000 -46.793 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.793 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.793000000 partial forces ------- FeTe.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40812E+00 :EFG001: EFG = -0.31471 *10**21 V / m**2 V20 TOT/SRF= -0.27255 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15736 0.00000 0.00000 0.15736 0.00000 0.00000 0.00000 0.15736 0.00000 0.00000 0.15736 0.00000 0.00000 0.00000 -0.31471 0.00000 0.00000 -0.31471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10694E+00 :EFG002: EFG = -8.42170 *10**21 V / m**2 V20 TOT/SRF= -7.29341 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21085 0.00000 0.00000 4.21085 0.00000 0.00000 0.00000 4.21085 0.00000 0.00000 4.21085 0.00000 0.00000 0.00000 -8.42170 0.00000 0.00000 -8.42170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.352 0.000 0.000 815.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391368E-03 :DEN : DENSITY INTEGRALS = -12808.997438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64176 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22385 -0.49006 -0.73378 v5,v5c,v5x 0.13031 0.64176 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300651 -3.5300651 -3.5228343 -3.5228343 -3.5214449 :EIG00006: -3.5198444 -2.2573066 -2.2572816 -2.2560657 -2.2559767 :EIG00011: -2.2558344 -2.2558344 -2.2555911 -2.2555911 -2.2544830 :EIG00016: -2.2544412 -0.4890554 -0.3860240 0.0058653 0.1514777 :EIG00021: 0.1867929 0.1867929 0.2037293 0.2759082 0.2759082 :EIG00026: 0.2847405 0.3160167 0.3699337 0.3888148 0.3888148 :EIG00031: 0.4135456 0.4577664 0.5911039 0.5911039 0.6901170 :EIG00036: 0.7930372 0.7965162 0.8607022 0.8607022 0.8678435 :EIG00041: 1.1334498 1.1476009 1.1559717 1.3368441 1.3368441 :EIG00046: 1.3718099 1.4054839 1.4337468 1.4337468 1.4612162 :EIG00051: 1.5466376 1.5466376 1.6409301 1.6982957 1.7051439 :EIG00056: 1.7051439 1.7076447 1.7302599 1.7629426 1.8656464 :EIG00061: 1.9274895 1.9274895 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155505 0.210088 2.00000000 :BAN00023: 23 0.180983 0.224942 2.00000000 :BAN00024: 24 0.209146 0.290653 2.00000000 :BAN00025: 25 0.237997 0.290653 2.00000000 :BAN00026: 26 0.238626 0.321264 2.00000000 :BAN00027: 27 0.263880 0.328764 2.00000000 :BAN00028: 28 0.272327 0.369943 1.96107977 :BAN00029: 29 0.313368 0.399895 1.89531508 :BAN00030: 30 0.314303 0.413198 1.81872535 :BAN00031: 31 0.344939 0.470864 0.21042036 :BAN00032: 32 0.345507 0.484325 0.11445961 :BAN00033: 33 0.419652 0.591104 0.00000000 :BAN00034: 34 0.419775 0.591104 0.00000000 :BAN00035: 35 0.678073 0.857354 0.00000000 :BAN00036: 36 0.679414 0.877149 0.00000000 :BAN00037: 37 0.699156 0.914436 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2610 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4160 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2011 0.3006 0.0265 0.2234 :VZZ001: EFG INSIDE SPHERE 1 = -0.340231 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6052 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1491 1.7405 0.1767 0.0544 0.2595 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.489290 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.112142515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422809321 Ry :2S 001: 2S -59.347259769 Ry :2PP001: 2P* -51.049383964 Ry :2P 001: 2P -50.131969792 Ry :3S 001: 3S -6.018411154 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.110 0.000 0.000 -862.110 :1S 002: 1S -2322.267773988 Ry :2S 002: 2S -355.324039126 Ry :2PP002: 2P* -332.849182492 Ry :2P 002: 2P -312.674243625 Ry :3S 002: 3S -70.068306358 Ry :3PP002: 3P* -60.830446639 Ry :3P 002: 3P -57.070139190 Ry :3DD002: 3D* -40.782005142 Ry :3D 002: 3D -39.995722883 Ry :4S 002: 4S -11.267731239 Ry :4PP002: 4P* -8.093970748 Ry :4P 002: 4P -7.380534081 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863225 0.000000 14883.110357 14888.973582 :RTO002: 2 114.697019 0.000000 226135.404591 226250.101610 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3994594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2736066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014196 :DIS : CHARGE DISTANCE ( 0.0024628 for atom 1 spin 1) 0.0019412 :BIG check (qbig,qrms,qtot) 0.821D-03 0.142D-02 0.194D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0002040 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005245 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0171 Expected 0.0246 Next 0.0114 All 1.0140 :INFO : Bounds 0.499D-01 0.200D+00 0.874D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.234 RED 1.017 PRED 0.025 NEXT 0.011 :INFO : DMIXM and Projections 0.499D-01 0.114D-01 :DIRP : |BROYD|= 0.465D-03 |PRATT|= 0.268D-03 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.157D-02 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4086052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.758 0.000 0.000 -46.758 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.758 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.758000000 partial forces ------- FeTe.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40813E+00 :EFG001: EFG = -0.32184 *10**21 V / m**2 V20 TOT/SRF= -0.27872 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16092 0.00000 0.00000 0.16092 0.00000 0.00000 0.00000 0.16092 0.00000 0.00000 0.16092 0.00000 0.00000 0.00000 -0.32184 0.00000 0.00000 -0.32184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10695E+00 :EFG002: EFG = -8.42551 *10**21 V / m**2 V20 TOT/SRF= -7.29670 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21275 0.00000 0.00000 4.21275 0.00000 0.00000 0.00000 4.21275 0.00000 0.00000 4.21275 0.00000 0.00000 0.00000 -8.42551 0.00000 0.00000 -8.42551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.116 0.000 0.000 814.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389788E-03 :DEN : DENSITY INTEGRALS = -12808.998014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64177 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22386 -0.49006 -0.73380 v5,v5c,v5x 0.13030 0.64177 -0.51147 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71260 -0.70156 v5,v5c,v5x 0.01104 0.71260 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300868 -3.5300868 -3.5228561 -3.5228561 -3.5214734 :EIG00006: -3.5198730 -2.2572924 -2.2572674 -2.2560510 -2.2559620 :EIG00011: -2.2558193 -2.2558193 -2.2555760 -2.2555760 -2.2544673 :EIG00016: -2.2544255 -0.4890490 -0.3860158 0.0058656 0.1514699 :EIG00021: 0.1867797 0.1867797 0.2037136 0.2759012 0.2759012 :EIG00026: 0.2847228 0.3159959 0.3699155 0.3888022 0.3888022 :EIG00031: 0.4135265 0.4577681 0.5911008 0.5911008 0.6901230 :EIG00036: 0.7930412 0.7965111 0.8607016 0.8607016 0.8678414 :EIG00041: 1.1334519 1.1476006 1.1559672 1.3368431 1.3368431 :EIG00046: 1.3718118 1.4054835 1.4337485 1.4337485 1.4612165 :EIG00051: 1.5466400 1.5466400 1.6409456 1.6982968 1.7051457 :EIG00056: 1.7051457 1.7076466 1.7302575 1.7629592 1.8656507 :EIG00061: 1.9274846 1.9274846 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155504 0.210083 2.00000000 :BAN00023: 23 0.180978 0.224942 2.00000000 :BAN00024: 24 0.209141 0.290642 2.00000000 :BAN00025: 25 0.237981 0.290642 2.00000000 :BAN00026: 26 0.238609 0.321243 2.00000000 :BAN00027: 27 0.263866 0.328751 2.00000000 :BAN00028: 28 0.272310 0.369925 1.96106368 :BAN00029: 29 0.313349 0.399884 1.89533971 :BAN00030: 30 0.314285 0.413189 1.81873901 :BAN00031: 31 0.344915 0.470855 0.21042057 :BAN00032: 32 0.345484 0.484318 0.11443703 :BAN00033: 33 0.419635 0.591101 0.00000000 :BAN00034: 34 0.419758 0.591101 0.00000000 :BAN00035: 35 0.678072 0.857354 0.00000000 :BAN00036: 36 0.679413 0.877151 0.00000000 :BAN00037: 37 0.699150 0.914436 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86429 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4509 6.5202 6.2611 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2013 0.3006 0.0265 0.2234 :VZZ001: EFG INSIDE SPHERE 1 = -0.342588 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7550 9.9766 0.0152 0.6052 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1491 1.7404 0.1767 0.0544 0.2595 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.490363 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.112353822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422810953 Ry :2S 001: 2S -59.347275631 Ry :2PP001: 2P* -51.049398094 Ry :2P 001: 2P -50.131984076 Ry :3S 001: 3S -6.018435832 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.204 0.000 0.000 -861.204 :1S 002: 1S -2322.267763363 Ry :2S 002: 2S -355.324026209 Ry :2PP002: 2P* -332.849170104 Ry :2P 002: 2P -312.674231086 Ry :3S 002: 3S -70.068289673 Ry :3PP002: 3P* -60.830430094 Ry :3P 002: 3P -57.070122556 Ry :3DD002: 3D* -40.781988860 Ry :3D 002: 3D -39.995706558 Ry :4S 002: 4S -11.267715208 Ry :4PP002: 4P* -8.093954897 Ry :4P 002: 4P -7.380518351 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863315 0.000000 14883.110298 14888.973613 :RTO002: 2 114.696387 0.000000 226135.404579 226250.100967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4086052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015084 :DIS : CHARGE DISTANCE ( 0.0026269 for atom 1 spin 1) 0.0020676 :BIG check (qbig,qrms,qtot) 0.876D-03 0.151D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0002208 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005593 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0743 Expected 0.0114 Next 0.0104 All 1.0668 :INFO : Bounds 0.468D-01 0.200D+00 0.964D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 1.074 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.468D-01 0.104D-01 :DIRP : |BROYD|= 0.837D-04 |PRATT|= 0.273D-03 ANGLE= 138.5 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.157D-02 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4086148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.088 0.000 0.000 -47.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.088000000 partial forces ------- FeTe.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40812E+00 :EFG001: EFG = -0.32273 *10**21 V / m**2 V20 TOT/SRF= -0.27949 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16136 0.00000 0.00000 0.16136 0.00000 0.00000 0.00000 0.16136 0.00000 0.00000 0.16136 0.00000 0.00000 0.00000 -0.32273 0.00000 0.00000 -0.32273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10695E+00 :EFG002: EFG = -8.42607 *10**21 V / m**2 V20 TOT/SRF= -7.29719 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21304 0.00000 0.00000 4.21304 0.00000 0.00000 0.00000 4.21304 0.00000 0.00000 4.21304 0.00000 0.00000 0.00000 -8.42607 0.00000 0.00000 -8.42607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.047 0.000 0.000 814.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443390E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389553E-03 :DEN : DENSITY INTEGRALS = -12808.997899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49007 0.64178 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22387 -0.49007 -0.73380 v5,v5c,v5x 0.13031 0.64178 -0.51147 :VZERY:v0,v0c,v0x -0.68543 0.00000 -0.68543 v5,v5c,v5x -0.68543 0.00000 -0.68543 :VZERX:v0,v0c,v0x 0.01104 0.71260 -0.70157 v5,v5c,v5x 0.01104 0.71260 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300929 -3.5300929 -3.5228622 -3.5228622 -3.5214810 :EIG00006: -3.5198806 -2.2572904 -2.2572654 -2.2560490 -2.2559600 :EIG00011: -2.2558173 -2.2558173 -2.2555740 -2.2555740 -2.2544652 :EIG00016: -2.2544234 -0.4890483 -0.3860149 0.0058653 0.1514668 :EIG00021: 0.1867754 0.1867754 0.2037086 0.2758986 0.2758986 :EIG00026: 0.2847180 0.3159901 0.3699100 0.3887985 0.3887985 :EIG00031: 0.4135210 0.4577687 0.5910997 0.5910997 0.6901231 :EIG00036: 0.7930407 0.7965100 0.8607010 0.8607010 0.8678407 :EIG00041: 1.1334519 1.1476007 1.1559669 1.3368421 1.3368421 :EIG00046: 1.3718129 1.4054838 1.4337493 1.4337493 1.4612159 :EIG00051: 1.5466403 1.5466403 1.6409480 1.6982974 1.7051459 :EIG00056: 1.7051459 1.7076458 1.7302568 1.7629609 1.8656510 :EIG00061: 1.9274836 1.9274836 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155503 0.210082 2.00000000 :BAN00023: 23 0.180976 0.224942 2.00000000 :BAN00024: 24 0.209139 0.290638 2.00000000 :BAN00025: 25 0.237976 0.290638 2.00000000 :BAN00026: 26 0.238605 0.321237 2.00000000 :BAN00027: 27 0.263861 0.328747 2.00000000 :BAN00028: 28 0.272305 0.369919 1.96105893 :BAN00029: 29 0.313343 0.399881 1.89534885 :BAN00030: 30 0.314279 0.413186 1.81874310 :BAN00031: 31 0.344908 0.470853 0.21041798 :BAN00032: 32 0.345477 0.484316 0.11443114 :BAN00033: 33 0.419630 0.591100 0.00000000 :BAN00034: 34 0.419754 0.591100 0.00000000 :BAN00035: 35 0.678072 0.857354 0.00000000 :BAN00036: 36 0.679413 0.877151 0.00000000 :BAN00037: 37 0.699149 0.914435 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4509 6.5202 6.2612 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0802 -0.4409 6.0622 -3.4886 0.0599 -0.4567 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2013 0.3006 0.0265 0.2234 :VZZ001: EFG INSIDE SPHERE 1 = -0.343148 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7550 9.9766 0.0152 0.6051 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2557 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1491 1.7404 0.1767 0.0544 0.2595 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.490661 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.112470062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422813033 Ry :2S 001: 2S -59.347280344 Ry :2PP001: 2P* -51.049402477 Ry :2P 001: 2P -50.131988488 Ry :3S 001: 3S -6.018442553 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.149 0.000 0.000 -861.149 :1S 002: 1S -2322.267762902 Ry :2S 002: 2S -355.324025435 Ry :2PP002: 2P* -332.849169411 Ry :2P 002: 2P -312.674230369 Ry :3S 002: 3S -70.068288169 Ry :3PP002: 3P* -60.830428619 Ry :3P 002: 3P -57.070121056 Ry :3DD002: 3D* -40.781987445 Ry :3D 002: 3D -39.995705134 Ry :4S 002: 4S -11.267713214 Ry :4PP002: 4P* -8.093952888 Ry :4P 002: 4P -7.380516328 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863346 0.000000 14883.110283 14888.973629 :RTO002: 2 114.696323 0.000000 226135.404633 226250.100956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4086148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026671 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015302 :DIS : CHARGE DISTANCE ( 0.0026671 for atom 1 spin 1) 0.0020986 :BIG check (qbig,qrms,qtot) 0.889D-03 0.154D-02 0.210D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37670 DISTAN 0.0002246 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005680 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0164 Expected 0.0104 Next 0.0111 All 1.0156 :INFO : Bounds 0.460D-01 0.200D+00 0.904D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 1.016 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.460D-01 0.111D-01 :DIRP : |BROYD|= 0.582D-03 |PRATT|= 0.275D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.257D-02 |PRATT|= 0.157D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.102 0.000 0.000 -47.102 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.102 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.102000000 partial forces ------- FeTe.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40816E+00 :EFG001: EFG = -0.31858 *10**21 V / m**2 V20 TOT/SRF= -0.27589 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15929 0.00000 0.00000 0.15929 0.00000 0.00000 0.00000 0.15929 0.00000 0.00000 0.15929 0.00000 0.00000 0.00000 -0.31858 0.00000 0.00000 -0.31858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10694E+00 :EFG002: EFG = -8.42409 *10**21 V / m**2 V20 TOT/SRF= -7.29548 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21205 0.00000 0.00000 4.21205 0.00000 0.00000 0.00000 4.21205 0.00000 0.00000 4.21205 0.00000 0.00000 0.00000 -8.42409 0.00000 0.00000 -8.42409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.092 0.000 0.000 813.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390620E-03 :DEN : DENSITY INTEGRALS = -12808.999685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49004 0.64172 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22381 -0.49004 -0.73378 v5,v5c,v5x 0.13026 0.64172 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70156 v5,v5c,v5x 0.01104 0.71259 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300334 -3.5300334 -3.5228025 -3.5228025 -3.5214131 :EIG00006: -3.5198126 -2.2573037 -2.2572787 -2.2560626 -2.2559736 :EIG00011: -2.2558296 -2.2558296 -2.2555864 -2.2555864 -2.2544779 :EIG00016: -2.2544361 -0.4890494 -0.3860175 0.0058704 0.1515027 :EIG00021: 0.1868183 0.1868183 0.2037621 0.2759265 0.2759265 :EIG00026: 0.2847612 0.3160433 0.3699656 0.3888334 0.3888334 :EIG00031: 0.4135776 0.4577615 0.5911100 0.5911100 0.6901300 :EIG00036: 0.7930540 0.7965193 0.8607095 0.8607095 0.8678483 :EIG00041: 1.1334550 1.1475991 1.1559641 1.3368560 1.3368560 :EIG00046: 1.3717977 1.4054786 1.4337399 1.4337399 1.4612246 :EIG00051: 1.5466391 1.5466391 1.6409365 1.6982909 1.7051449 :EIG00056: 1.7051449 1.7076594 1.7302632 1.7629603 1.8656525 :EIG00061: 1.9274903 1.9274903 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155515 0.210096 2.00000000 :BAN00023: 23 0.180996 0.224951 2.00000000 :BAN00024: 24 0.209152 0.290677 2.00000000 :BAN00025: 25 0.238028 0.290677 2.00000000 :BAN00026: 26 0.238653 0.321293 2.00000000 :BAN00027: 27 0.263910 0.328777 2.00000000 :BAN00028: 28 0.272355 0.369975 1.96110747 :BAN00029: 29 0.313399 0.399913 1.89523007 :BAN00030: 30 0.314335 0.413216 1.81870377 :BAN00031: 31 0.344971 0.470876 0.21047137 :BAN00032: 32 0.345539 0.484335 0.11448732 :BAN00033: 33 0.419674 0.591110 0.00000000 :BAN00034: 34 0.419797 0.591110 0.00000000 :BAN00035: 35 0.678081 0.857355 0.00000000 :BAN00036: 36 0.679422 0.877154 0.00000000 :BAN00037: 37 0.699159 0.914449 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86433 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2608 0.0328 2.1656 4.3546 0.0000 1.3540 1.1915 1.2994 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4886 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2009 0.3006 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.339673 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1491 1.7406 0.1767 0.0544 0.2596 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.487901 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.111160733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422788337 Ry :2S 001: 2S -59.347236310 Ry :2PP001: 2P* -51.049360974 Ry :2P 001: 2P -50.131946758 Ry :3S 001: 3S -6.018379592 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.506 0.000 0.000 -860.506 :1S 002: 1S -2322.267764164 Ry :2S 002: 2S -355.324027737 Ry :2PP002: 2P* -332.849171370 Ry :2P 002: 2P -312.674232424 Ry :3S 002: 3S -70.068294637 Ry :3PP002: 3P* -60.830434914 Ry :3P 002: 3P -57.070127530 Ry :3DD002: 3D* -40.781993345 Ry :3D 002: 3D -39.995711099 Ry :4S 002: 4S -11.267724965 Ry :4PP002: 4P* -8.093964923 Ry :4P 002: 4P -7.380528603 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.863010 0.000000 14883.110454 14888.973464 :RTO002: 2 114.696485 0.000000 226135.404060 226250.100545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013325 :DIS : CHARGE DISTANCE ( 0.0023130 for atom 1 spin 1) 0.0018227 :BIG check (qbig,qrms,qtot) 0.771D-03 0.133D-02 0.182D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37659 DISTAN 0.0001940 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004929 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.8658 Expected 0.0111 Next 0.0137 All 0.8676 :INFO : Bounds 0.531D-01 0.200D+00 0.732D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 0.866 PRED 0.011 NEXT 0.014 :INFO : DMIXM and Projections 0.531D-01 0.137D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.275D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.826D-03 |PRATT|= 0.157D-02 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.414 0.000 0.000 -47.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.414000000 partial forces ------- FeTe.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.31794 *10**21 V / m**2 V20 TOT/SRF= -0.27535 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15897 0.00000 0.00000 0.15897 0.00000 0.00000 0.00000 0.15897 0.00000 0.00000 0.15897 0.00000 0.00000 0.00000 -0.31794 0.00000 0.00000 -0.31794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10693E+00 :EFG002: EFG = -8.42363 *10**21 V / m**2 V20 TOT/SRF= -7.29508 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21182 0.00000 0.00000 4.21182 0.00000 0.00000 0.00000 4.21182 0.00000 0.00000 4.21182 0.00000 0.00000 0.00000 -8.42363 0.00000 0.00000 -8.42363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.748 0.000 0.000 812.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390881E-03 :DEN : DENSITY INTEGRALS = -12809.000092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49002 0.64170 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22379 -0.49002 -0.73377 v5,v5c,v5x 0.13025 0.64170 -0.51145 :VZERY:v0,v0c,v0x -0.68542 0.00000 -0.68542 v5,v5c,v5x -0.68542 0.00000 -0.68542 :VZERX:v0,v0c,v0x 0.01104 0.71259 -0.70155 v5,v5c,v5x 0.01104 0.71259 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5300141 -3.5300141 -3.5227831 -3.5227831 -3.5213913 :EIG00006: -3.5197907 -2.2573089 -2.2572839 -2.2560679 -2.2559789 :EIG00011: -2.2558345 -2.2558345 -2.2555912 -2.2555912 -2.2544828 :EIG00016: -2.2544410 -0.4890497 -0.3860183 0.0058721 0.1515147 :EIG00021: 0.1868322 0.1868322 0.2037798 0.2759355 0.2759355 :EIG00026: 0.2847751 0.3160605 0.3699838 0.3888447 0.3888447 :EIG00031: 0.4135960 0.4577590 0.5911131 0.5911131 0.6901327 :EIG00036: 0.7930589 0.7965221 0.8607124 0.8607124 0.8678507 :EIG00041: 1.1334563 1.1475986 1.1559627 1.3368608 1.3368608 :EIG00046: 1.3717923 1.4054765 1.4337365 1.4337365 1.4612274 :EIG00051: 1.5466387 1.5466387 1.6409339 1.6982885 1.7051445 :EIG00056: 1.7051445 1.7076642 1.7302651 1.7629615 1.8656533 :EIG00061: 1.9274923 1.9274923 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155518 0.210100 2.00000000 :BAN00023: 23 0.181003 0.224954 2.00000000 :BAN00024: 24 0.209156 0.290690 2.00000000 :BAN00025: 25 0.238045 0.290690 2.00000000 :BAN00026: 26 0.238669 0.321311 2.00000000 :BAN00027: 27 0.263926 0.328786 2.00000000 :BAN00028: 28 0.272371 0.369993 1.96112346 :BAN00029: 29 0.313418 0.399923 1.89518967 :BAN00030: 30 0.314353 0.413226 1.81869107 :BAN00031: 31 0.344991 0.470883 0.21049030 :BAN00032: 32 0.345560 0.484341 0.11450550 :BAN00033: 33 0.419687 0.591113 0.00000000 :BAN00034: 34 0.419810 0.591113 0.00000000 :BAN00035: 35 0.678085 0.857356 0.00000000 :BAN00036: 36 0.679425 0.877155 0.00000000 :BAN00037: 37 0.699162 0.914453 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4508 6.5202 6.2607 0.0328 2.1656 4.3546 0.0000 1.3539 1.1915 1.2994 2.4159 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4885 0.0599 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3707 0.1293 0.4580 0.1814 6.2008 0.3006 0.0265 0.2235 :VZZ001: EFG INSIDE SPHERE 1 = -0.338604 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7553 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1491 1.7407 0.1767 0.0544 0.2596 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.486957 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.110752987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422780694 Ry :2S 001: 2S -59.347222591 Ry :2PP001: 2P* -51.049348069 Ry :2P 001: 2P -50.131933781 Ry :3S 001: 3S -6.018359311 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.277 0.000 0.000 -860.277 :1S 002: 1S -2322.267767962 Ry :2S 002: 2S -355.324031313 Ry :2PP002: 2P* -332.849174954 Ry :2P 002: 2P -312.674236004 Ry :3S 002: 3S -70.068298568 Ry :3PP002: 3P* -60.830438830 Ry :3P 002: 3P -57.070131468 Ry :3DD002: 3D* -40.781997209 Ry :3D 002: 3D -39.995714969 Ry :4S 002: 4S -11.267729821 Ry :4PP002: 4P* -8.093969836 Ry :4P 002: 4P -7.380533562 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.862895 0.000000 14883.110536 14888.973431 :RTO002: 2 114.696551 0.000000 226135.403983 226250.100534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012673 :DIS : CHARGE DISTANCE ( 0.0021991 for atom 1 spin 1) 0.0017332 :BIG check (qbig,qrms,qtot) 0.733D-03 0.127D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0001843 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004687 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9505 Expected 0.0137 Next 0.0485 All 0.9509 :INFO : Bounds 0.558D-01 0.200D+00 0.206D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.958 RED 0.951 PRED 0.014 NEXT 0.048 :INFO : DMIXM and Projections 0.558D-01 0.485D-01 :DIRP : |BROYD|= 0.409D-02 |PRATT|= 0.317D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.158D-02 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.529 0.000 0.000 -47.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.529000000 partial forces ------- FeTe.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.29577 *10**21 V / m**2 V20 TOT/SRF= -0.25615 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14789 0.00000 0.00000 0.14789 0.00000 0.00000 0.00000 0.14789 0.00000 0.00000 0.14789 0.00000 0.00000 0.00000 -0.29577 0.00000 0.00000 -0.29577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.41144 *10**21 V / m**2 V20 TOT/SRF= -7.28452 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20572 0.00000 0.00000 4.20572 0.00000 0.00000 0.00000 4.20572 0.00000 0.00000 4.20572 0.00000 0.00000 0.00000 -8.41144 0.00000 0.00000 -8.41144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.005 0.000 0.000 809.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397516E-03 :DEN : DENSITY INTEGRALS = -12809.005044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48984 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22345 -0.48984 -0.73361 v5,v5c,v5x 0.13001 0.64138 -0.51137 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01104 0.71253 -0.70150 v5,v5c,v5x 0.01104 0.71253 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296530 -3.5296530 -3.5224202 -3.5224202 -3.5209816 :EIG00006: -3.5193805 -2.2574257 -2.2574003 -2.2561866 -2.2560974 :EIG00011: -2.2559450 -2.2559450 -2.2557005 -2.2557005 -2.2545960 :EIG00016: -2.2545540 -0.4890667 -0.3860379 0.0059056 0.1517342 :EIG00021: 0.1870868 0.1870868 0.2041049 0.2760979 0.2760979 :EIG00026: 0.2850352 0.3163803 0.3703186 0.3890505 0.3890505 :EIG00031: 0.4139323 0.4577105 0.5911432 0.5911432 0.6901629 :EIG00036: 0.7930542 0.7965290 0.8607623 0.8607623 0.8678911 :EIG00041: 1.1333167 1.1475189 1.1559297 1.3369328 1.3369328 :EIG00046: 1.3716950 1.4052905 1.4336063 1.4336063 1.4612719 :EIG00051: 1.5464207 1.5464207 1.6408461 1.6982402 1.7050432 :EIG00056: 1.7050432 1.7075547 1.7297975 1.7628783 1.8655047 :EIG00061: 1.9272022 1.9272022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155587 0.210180 2.00000000 :BAN00023: 23 0.181122 0.225004 2.00000000 :BAN00024: 24 0.209230 0.290924 2.00000000 :BAN00025: 25 0.238353 0.290924 2.00000000 :BAN00026: 26 0.238961 0.321647 2.00000000 :BAN00027: 27 0.264223 0.328963 2.00000000 :BAN00028: 28 0.272671 0.370328 1.96142179 :BAN00029: 29 0.313755 0.400109 1.89446105 :BAN00030: 30 0.314689 0.413401 1.81846070 :BAN00031: 31 0.345369 0.471009 0.21082032 :BAN00032: 32 0.345935 0.484440 0.11485105 :BAN00033: 33 0.419942 0.591143 0.00000000 :BAN00034: 34 0.420063 0.591143 0.00000000 :BAN00035: 35 0.678109 0.857319 0.00000000 :BAN00036: 36 0.679447 0.877127 0.00000000 :BAN00037: 37 0.699195 0.914475 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86464 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46538 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5201 6.2585 0.0328 2.1656 4.3545 0.0000 1.3536 1.1912 1.2993 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4580 0.1816 6.1987 0.3009 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.316454 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1493 1.7418 0.1768 0.0544 0.2599 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.469895 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103595200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8968703449 = 26.1773483883 sum_i Sigma_oo(i)*n(i)/2= 81.9347133951 *n/2= 82.0330509246 :EORB -0.755004685704 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422649191 Ry :2S 001: 2S -59.346965830 Ry :2PP001: 2P* -51.049107832 Ry :2P 001: 2P -50.131692065 Ry :3S 001: 3S -6.017978024 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.930 0.000 0.000 -857.930 :1S 002: 1S -2322.267865165 Ry :2S 002: 2S -355.324127107 Ry :2PP002: 2P* -332.849270348 Ry :2P 002: 2P -312.674331478 Ry :3S 002: 3S -70.068403330 Ry :3PP002: 3P* -60.830543237 Ry :3P 002: 3P -57.070236238 Ry :3DD002: 3D* -40.782100570 Ry :3D 002: 3D -39.995818470 Ry :4S 002: 4S -11.267844713 Ry :4PP002: 4P* -8.094085115 Ry :4P 002: 4P -7.380649206 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860763 0.000000 14883.112078 14888.972841 :RTO002: 2 114.697525 0.000000 226135.403184 226250.100709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000882 :DIS : CHARGE DISTANCE ( 0.0001585 for atom 1 spin 1) 0.0001234 :BIG check (qbig,qrms,qtot) 0.528D-04 0.907D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37587 DISTAN 0.0000239 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000251 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.0993 Expected 0.0485 Next 0.9192 All 0.0579 :INFO : Bounds 0.112D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.595 RED 0.099 PRED 0.048 NEXT 0.919 :INFO : DMIXM and Projections 0.109D+00 0.919D+00 :DIRP : |BROYD|= 0.820D-04 |PRATT|= 0.744D-04 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.278D-03 |PRATT|= 0.178D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.280902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.925 0.000 0.000 -48.925 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.925 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.925000000 partial forces ------- FeTe.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.29440 *10**21 V / m**2 V20 TOT/SRF= -0.25496 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14720 0.00000 0.00000 0.14720 0.00000 0.00000 0.00000 0.14720 0.00000 0.00000 0.14720 0.00000 0.00000 0.00000 -0.29440 0.00000 0.00000 -0.29440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.41215 *10**21 V / m**2 V20 TOT/SRF= -7.28513 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20607 0.00000 0.00000 4.20607 0.00000 0.00000 0.00000 4.20607 0.00000 0.00000 4.20607 0.00000 0.00000 0.00000 -8.41215 0.00000 0.00000 -8.41215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.509 0.000 0.000 809.509 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397451E-03 :DEN : DENSITY INTEGRALS = -12809.002589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48983 -0.73361 v5,v5c,v5x 0.13001 0.64138 -0.51137 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01104 0.71253 -0.70150 v5,v5c,v5x 0.01104 0.71253 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296602 -3.5296602 -3.5224275 -3.5224275 -3.5209940 :EIG00006: -3.5193929 -2.2574380 -2.2574126 -2.2561990 -2.2561097 :EIG00011: -2.2559577 -2.2559577 -2.2557132 -2.2557132 -2.2546088 :EIG00016: -2.2545668 -0.4890709 -0.3860430 0.0059030 0.1517298 :EIG00021: 0.1870802 0.1870802 0.2041004 0.2760920 0.2760920 :EIG00026: 0.2850279 0.3163719 0.3703127 0.3890445 0.3890445 :EIG00031: 0.4139268 0.4577086 0.5911378 0.5911378 0.6901594 :EIG00036: 0.7930507 0.7965255 0.8607605 0.8607605 0.8678884 :EIG00041: 1.1333143 1.1475179 1.1559280 1.3369304 1.3369304 :EIG00046: 1.3716922 1.4052881 1.4336041 1.4336041 1.4612685 :EIG00051: 1.5464178 1.5464178 1.6408477 1.6982382 1.7050415 :EIG00056: 1.7050415 1.7075506 1.7297944 1.7628777 1.8655018 :EIG00061: 1.9272001 1.9272001 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155583 0.210176 2.00000000 :BAN00023: 23 0.181117 0.225000 2.00000000 :BAN00024: 24 0.209226 0.290917 2.00000000 :BAN00025: 25 0.238347 0.290917 2.00000000 :BAN00026: 26 0.238955 0.321639 2.00000000 :BAN00027: 27 0.264218 0.328957 2.00000000 :BAN00028: 28 0.272664 0.370322 1.96141755 :BAN00029: 29 0.313748 0.400103 1.89445259 :BAN00030: 30 0.314682 0.413395 1.81846069 :BAN00031: 31 0.345360 0.471004 0.21082354 :BAN00032: 32 0.345927 0.484435 0.11484563 :BAN00033: 33 0.419935 0.591138 0.00000000 :BAN00034: 34 0.420056 0.591138 0.00000000 :BAN00035: 35 0.678107 0.857317 0.00000000 :BAN00036: 36 0.679444 0.877124 0.00000000 :BAN00037: 37 0.699192 0.914472 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2574 0.0328 2.1657 4.3546 0.0000 1.3551 1.1913 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1976 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.223475 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.540040 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103000576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422674648 Ry :2S 001: 2S -59.346986192 Ry :2PP001: 2P* -51.049128980 Ry :2P 001: 2P -50.131713141 Ry :3S 001: 3S -6.017987473 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.311 0.000 0.000 -858.311 :1S 002: 1S -2322.267890319 Ry :2S 002: 2S -355.324151136 Ry :2PP002: 2P* -332.849294630 Ry :2P 002: 2P -312.674355685 Ry :3S 002: 3S -70.068424316 Ry :3PP002: 3P* -60.830564359 Ry :3P 002: 3P -57.070257196 Ry :3DD002: 3D* -40.782121966 Ry :3D 002: 3D -39.995839813 Ry :4S 002: 4S -11.267859517 Ry :4PP002: 4P* -8.094099494 Ry :4P 002: 4P -7.380663245 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859822 0.000000 14883.112344 14888.972166 :RTO002: 2 114.709052 0.000000 226135.403733 226250.112786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004926 :DIS : CHARGE DISTANCE ( 0.0006638 for atom 1 spin 1) 0.0005782 :BIG check (qbig,qrms,qtot) 0.221D-03 0.413D-03 0.578D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37587 DISTAN 0.0001388 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002351 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 7.7919 Expected 0.9192 Next 0.1066 All 8.8727 :INFO : Bounds 0.544D-01 0.200D+00 0.938D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.480 RED 7.792 PRED 0.919 NEXT 0.107 :INFO : DMIXM and Projections 0.544D-01 0.107D+00 :DIRP : |BROYD|= 0.382D-04 |PRATT|= 0.210D-03 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.787D-03 ANGLE= 86.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.802 0.000 0.000 -48.802 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.802 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.802000000 partial forces ------- FeTe.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.29477 *10**21 V / m**2 V20 TOT/SRF= -0.25528 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14739 0.00000 0.00000 0.14739 0.00000 0.00000 0.00000 0.14739 0.00000 0.00000 0.14739 0.00000 0.00000 0.00000 -0.29477 0.00000 0.00000 -0.29477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.41181 *10**21 V / m**2 V20 TOT/SRF= -7.28484 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20590 0.00000 0.00000 4.20590 0.00000 0.00000 0.00000 4.20590 0.00000 0.00000 4.20590 0.00000 0.00000 0.00000 -8.41181 0.00000 0.00000 -8.41181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.232 0.000 0.000 809.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397477E-03 :DEN : DENSITY INTEGRALS = -12809.003724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22345 -0.48983 -0.73361 v5,v5c,v5x 0.13001 0.64138 -0.51137 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01104 0.71253 -0.70150 v5,v5c,v5x 0.01104 0.71253 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296577 -3.5296577 -3.5224249 -3.5224249 -3.5209897 :EIG00006: -3.5193886 -2.2574319 -2.2574065 -2.2561928 -2.2561036 :EIG00011: -2.2559515 -2.2559515 -2.2557070 -2.2557070 -2.2546025 :EIG00016: -2.2545605 -0.4890688 -0.3860405 0.0059041 0.1517315 :EIG00021: 0.1870825 0.1870825 0.2041019 0.2760943 0.2760943 :EIG00026: 0.2850305 0.3163748 0.3703148 0.3890467 0.3890467 :EIG00031: 0.4139287 0.4577095 0.5911401 0.5911401 0.6901610 :EIG00036: 0.7930522 0.7965270 0.8607613 0.8607613 0.8678896 :EIG00041: 1.1333153 1.1475183 1.1559288 1.3369314 1.3369314 :EIG00046: 1.3716937 1.4052893 1.4336053 1.4336053 1.4612700 :EIG00051: 1.5464192 1.5464192 1.6408470 1.6982392 1.7050423 :EIG00056: 1.7050423 1.7075523 1.7297958 1.7628779 1.8655031 :EIG00061: 1.9272010 1.9272010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155585 0.210178 2.00000000 :BAN00023: 23 0.181119 0.225002 2.00000000 :BAN00024: 24 0.209228 0.290919 2.00000000 :BAN00025: 25 0.238349 0.290919 2.00000000 :BAN00026: 26 0.238957 0.321642 2.00000000 :BAN00027: 27 0.264220 0.328959 2.00000000 :BAN00028: 28 0.272666 0.370324 1.96141839 :BAN00029: 29 0.313751 0.400105 1.89445339 :BAN00030: 30 0.314684 0.413397 1.81846021 :BAN00031: 31 0.345363 0.471006 0.21082137 :BAN00032: 32 0.345930 0.484437 0.11484664 :BAN00033: 33 0.419937 0.591140 0.00000000 :BAN00034: 34 0.420058 0.591140 0.00000000 :BAN00035: 35 0.678108 0.857318 0.00000000 :BAN00036: 36 0.679445 0.877126 0.00000000 :BAN00037: 37 0.699193 0.914473 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270432 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2574 0.0328 2.1657 4.3546 0.0000 1.3551 1.1913 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.222977 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.540051 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.102782705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422663472 Ry :2S 001: 2S -59.346977636 Ry :2PP001: 2P* -51.049120025 Ry :2P 001: 2P -50.131704222 Ry :3S 001: 3S -6.017984162 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.098 0.000 0.000 -858.098 :1S 002: 1S -2322.267877885 Ry :2S 002: 2S -355.324139396 Ry :2PP002: 2P* -332.849282740 Ry :2P 002: 2P -312.674343840 Ry :3S 002: 3S -70.068414204 Ry :3PP002: 3P* -60.830554176 Ry :3P 002: 3P -57.070247095 Ry :3DD002: 3D* -40.782111642 Ry :3D 002: 3D -39.995829516 Ry :4S 002: 4S -11.267852304 Ry :4PP002: 4P* -8.094092475 Ry :4P 002: 4P -7.380656382 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859832 0.000000 14883.112207 14888.972040 :RTO002: 2 114.708851 0.000000 226135.403458 226250.112309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699151 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004883 :DIS : CHARGE DISTANCE ( 0.0006679 for atom 1 spin 1) 0.0005781 :BIG check (qbig,qrms,qtot) 0.223D-03 0.414D-03 0.578D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37587 DISTAN 0.0001383 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002359 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0000 Expected 0.1066 Next 0.0806 All 1.0028 :INFO : Bounds 0.542D-01 0.200D+00 0.124D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 1.000 PRED 0.107 NEXT 0.081 :INFO : DMIXM and Projections 0.542D-01 0.806D-01 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.204D-03 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.724D-03 |PRATT|= 0.786D-03 ANGLE= 111.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.866 0.000 0.000 -48.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.866000000 partial forces ------- FeTe.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.29601 *10**21 V / m**2 V20 TOT/SRF= -0.25636 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14801 0.00000 0.00000 0.14801 0.00000 0.00000 0.00000 0.14801 0.00000 0.00000 0.14801 0.00000 0.00000 0.00000 -0.29601 0.00000 0.00000 -0.29601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.41394 *10**21 V / m**2 V20 TOT/SRF= -7.28669 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20697 0.00000 0.00000 4.20697 0.00000 0.00000 0.00000 4.20697 0.00000 0.00000 4.20697 0.00000 0.00000 0.00000 -8.41394 0.00000 0.00000 -8.41394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.141 0.000 0.000 810.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397109E-03 :DEN : DENSITY INTEGRALS = -12809.000001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22343 -0.48983 -0.73361 v5,v5c,v5x 0.13000 0.64138 -0.51138 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71253 -0.70150 v5,v5c,v5x 0.01103 0.71253 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296598 -3.5296598 -3.5224271 -3.5224271 -3.5209964 :EIG00006: -3.5193953 -2.2574547 -2.2574294 -2.2562156 -2.2561263 :EIG00011: -2.2559741 -2.2559741 -2.2557296 -2.2557296 -2.2546252 :EIG00016: -2.2545832 -0.4890762 -0.3860495 0.0059008 0.1517299 :EIG00021: 0.1870790 0.1870790 0.2041025 0.2760896 0.2760896 :EIG00026: 0.2850262 0.3163706 0.3703137 0.3890430 0.3890430 :EIG00031: 0.4139282 0.4577058 0.5911333 0.5911333 0.6901569 :EIG00036: 0.7930500 0.7965222 0.8607594 0.8607594 0.8678859 :EIG00041: 1.1333130 1.1475167 1.1559241 1.3369292 1.3369292 :EIG00046: 1.3716860 1.4052837 1.4335996 1.4335996 1.4612650 :EIG00051: 1.5464146 1.5464146 1.6408521 1.6982346 1.7050392 :EIG00056: 1.7050392 1.7075482 1.7297914 1.7628808 1.8654993 :EIG00061: 1.9271979 1.9271979 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155581 0.210174 2.00000000 :BAN00023: 23 0.181115 0.224996 2.00000000 :BAN00024: 24 0.209224 0.290915 2.00000000 :BAN00025: 25 0.238347 0.290915 2.00000000 :BAN00026: 26 0.238955 0.321638 2.00000000 :BAN00027: 27 0.264219 0.328955 2.00000000 :BAN00028: 28 0.272664 0.370323 1.96142089 :BAN00029: 29 0.313748 0.400101 1.89443809 :BAN00030: 30 0.314682 0.413393 1.81845739 :BAN00031: 31 0.345360 0.471001 0.21083453 :BAN00032: 32 0.345927 0.484433 0.11484911 :BAN00033: 33 0.419933 0.591133 0.00000000 :BAN00034: 34 0.420054 0.591133 0.00000000 :BAN00035: 35 0.678106 0.857314 0.00000000 :BAN00036: 36 0.679444 0.877122 0.00000000 :BAN00037: 37 0.699190 0.914471 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2574 0.0328 2.1657 4.3546 0.0000 1.3551 1.1912 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.224164 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.539509 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103387207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422693655 Ry :2S 001: 2S -59.346999461 Ry :2PP001: 2P* -51.049143163 Ry :2P 001: 2P -50.131727240 Ry :3S 001: 3S -6.017988469 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.825 0.000 0.000 -858.825 :1S 002: 1S -2322.267924949 Ry :2S 002: 2S -355.324182755 Ry :2PP002: 2P* -332.849326877 Ry :2P 002: 2P -312.674387744 Ry :3S 002: 3S -70.068450266 Ry :3PP002: 3P* -60.830590551 Ry :3P 002: 3P -57.070283142 Ry :3DD002: 3D* -40.782148604 Ry :3D 002: 3D -39.995866365 Ry :4S 002: 4S -11.267878417 Ry :4PP002: 4P* -8.094117957 Ry :4P 002: 4P -7.380681352 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859764 0.000000 14883.112745 14888.972509 :RTO002: 2 114.709552 0.000000 226135.404494 226250.114046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005247 :DIS : CHARGE DISTANCE ( 0.0006921 for atom 1 spin 1) 0.0006084 :BIG check (qbig,qrms,qtot) 0.231D-03 0.434D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0001417 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002413 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0237 Expected 0.0806 Next 0.0660 All 1.0230 :INFO : Bounds 0.530D-01 0.200D+00 0.151D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 1.024 PRED 0.081 NEXT 0.066 :INFO : DMIXM and Projections 0.530D-01 0.660D-01 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.200D-03 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.578D-03 |PRATT|= 0.784D-03 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263423 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.684 0.000 0.000 -48.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.684000000 partial forces ------- FeTe.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.30522 *10**21 V / m**2 V20 TOT/SRF= -0.26433 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15261 0.00000 0.00000 0.15261 0.00000 0.00000 0.00000 0.15261 0.00000 0.00000 0.15261 0.00000 0.00000 0.00000 -0.30522 0.00000 0.00000 -0.30522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.41739 *10**21 V / m**2 V20 TOT/SRF= -7.28968 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20870 0.00000 0.00000 4.20870 0.00000 0.00000 0.00000 4.20870 0.00000 0.00000 4.20870 0.00000 0.00000 0.00000 -8.41739 0.00000 0.00000 -8.41739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.685 0.000 0.000 810.685 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395983E-03 :DEN : DENSITY INTEGRALS = -12808.999683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22343 -0.48983 -0.73361 v5,v5c,v5x 0.13000 0.64139 -0.51139 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71254 -0.70151 v5,v5c,v5x 0.01103 0.71254 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296592 -3.5296592 -3.5224264 -3.5224264 -3.5209928 :EIG00006: -3.5193917 -2.2574584 -2.2574330 -2.2562188 -2.2561296 :EIG00011: -2.2559765 -2.2559765 -2.2557320 -2.2557320 -2.2546274 :EIG00016: -2.2545854 -0.4890776 -0.3860510 0.0059005 0.1517296 :EIG00021: 0.1870791 0.1870791 0.2041021 0.2760893 0.2760893 :EIG00026: 0.2850268 0.3163711 0.3703136 0.3890432 0.3890432 :EIG00031: 0.4139280 0.4577064 0.5911328 0.5911328 0.6901575 :EIG00036: 0.7930534 0.7965202 0.8607584 0.8607584 0.8678835 :EIG00041: 1.1333152 1.1475169 1.1559200 1.3369273 1.3369273 :EIG00046: 1.3716831 1.4052809 1.4335974 1.4335974 1.4612617 :EIG00051: 1.5464149 1.5464149 1.6408632 1.6982332 1.7050384 :EIG00056: 1.7050384 1.7075481 1.7297900 1.7628907 1.8655002 :EIG00061: 1.9271954 1.9271954 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155581 0.210174 2.00000000 :BAN00023: 23 0.181114 0.224995 2.00000000 :BAN00024: 24 0.209224 0.290915 2.00000000 :BAN00025: 25 0.238347 0.290915 2.00000000 :BAN00026: 26 0.238956 0.321639 2.00000000 :BAN00027: 27 0.264219 0.328955 2.00000000 :BAN00028: 28 0.272665 0.370323 1.96142133 :BAN00029: 29 0.313748 0.400101 1.89444344 :BAN00030: 30 0.314682 0.413393 1.81845588 :BAN00031: 31 0.345362 0.471001 0.21082964 :BAN00032: 32 0.345929 0.484433 0.11484971 :BAN00033: 33 0.419934 0.591133 0.00000000 :BAN00034: 34 0.420055 0.591133 0.00000000 :BAN00035: 35 0.678109 0.857314 0.00000000 :BAN00036: 36 0.679447 0.877122 0.00000000 :BAN00037: 37 0.699188 0.914471 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3551 1.1912 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.223272 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538834 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103429445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422676290 Ry :2S 001: 2S -59.346989785 Ry :2PP001: 2P* -51.049132541 Ry :2P 001: 2P -50.131716704 Ry :3S 001: 3S -6.017986701 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.303 0.000 0.000 -859.303 :1S 002: 1S -2322.267941196 Ry :2S 002: 2S -355.324194602 Ry :2PP002: 2P* -332.849339637 Ry :2P 002: 2P -312.674400235 Ry :3S 002: 3S -70.068455471 Ry :3PP002: 3P* -60.830596019 Ry :3P 002: 3P -57.070288407 Ry :3DD002: 3D* -40.782154527 Ry :3D 002: 3D -39.995872205 Ry :4S 002: 4S -11.267881423 Ry :4PP002: 4P* -8.094120944 Ry :4P 002: 4P -7.380684303 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859772 0.000000 14883.112926 14888.972698 :RTO002: 2 114.709639 0.000000 226135.405007 226250.114645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005279 :DIS : CHARGE DISTANCE ( 0.0006917 for atom 1 spin 1) 0.0006098 :BIG check (qbig,qrms,qtot) 0.231D-03 0.435D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37599 DISTAN 0.0001392 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002470 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0033 Expected 0.0660 Next 0.0649 All 1.0213 :INFO : Bounds 0.519D-01 0.200D+00 0.154D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 1.003 PRED 0.066 NEXT 0.065 :INFO : DMIXM and Projections 0.519D-01 0.649D-01 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.189D-03 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.766D-04 |PRATT|= 0.783D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.618 0.000 0.000 -48.618 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.618 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.618000000 partial forces ------- FeTe.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.30618 *10**21 V / m**2 V20 TOT/SRF= -0.26516 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15309 0.00000 0.00000 0.15309 0.00000 0.00000 0.00000 0.15309 0.00000 0.00000 0.15309 0.00000 0.00000 0.00000 -0.30618 0.00000 0.00000 -0.30618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.41762 *10**21 V / m**2 V20 TOT/SRF= -7.28988 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20881 0.00000 0.00000 4.20881 0.00000 0.00000 0.00000 4.20881 0.00000 0.00000 4.20881 0.00000 0.00000 0.00000 -8.41762 0.00000 0.00000 -8.41762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.864 0.000 0.000 810.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395909E-03 :DEN : DENSITY INTEGRALS = -12808.999493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22343 -0.48983 -0.73361 v5,v5c,v5x 0.13000 0.64139 -0.51139 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71254 -0.70151 v5,v5c,v5x 0.01103 0.71254 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296587 -3.5296587 -3.5224259 -3.5224259 -3.5209915 :EIG00006: -3.5193905 -2.2574602 -2.2574348 -2.2562205 -2.2561313 :EIG00011: -2.2559782 -2.2559782 -2.2557337 -2.2557337 -2.2546292 :EIG00016: -2.2545872 -0.4890784 -0.3860519 0.0059003 0.1517295 :EIG00021: 0.1870793 0.1870793 0.2041023 0.2760892 0.2760892 :EIG00026: 0.2850273 0.3163717 0.3703139 0.3890434 0.3890434 :EIG00031: 0.4139283 0.4577064 0.5911327 0.5911327 0.6901570 :EIG00036: 0.7930533 0.7965201 0.8607582 0.8607582 0.8678831 :EIG00041: 1.1333154 1.1475169 1.1559197 1.3369268 1.3369268 :EIG00046: 1.3716826 1.4052805 1.4335970 1.4335970 1.4612610 :EIG00051: 1.5464147 1.5464147 1.6408640 1.6982330 1.7050382 :EIG00056: 1.7050382 1.7075477 1.7297898 1.7628912 1.8655000 :EIG00061: 1.9271952 1.9271952 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155581 0.210174 2.00000000 :BAN00023: 23 0.181113 0.224994 2.00000000 :BAN00024: 24 0.209224 0.290915 2.00000000 :BAN00025: 25 0.238348 0.290915 2.00000000 :BAN00026: 26 0.238956 0.321639 2.00000000 :BAN00027: 27 0.264219 0.328956 2.00000000 :BAN00028: 28 0.272665 0.370323 1.96142173 :BAN00029: 29 0.313749 0.400101 1.89444416 :BAN00030: 30 0.314683 0.413393 1.81845537 :BAN00031: 31 0.345363 0.471002 0.21082831 :BAN00032: 32 0.345929 0.484433 0.11485043 :BAN00033: 33 0.419934 0.591133 0.00000000 :BAN00034: 34 0.420055 0.591133 0.00000000 :BAN00035: 35 0.678109 0.857313 0.00000000 :BAN00036: 36 0.679447 0.877122 0.00000000 :BAN00037: 37 0.699188 0.914471 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3551 1.1912 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.223055 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538715 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103456300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422674222 Ry :2S 001: 2S -59.346988195 Ry :2PP001: 2P* -51.049130892 Ry :2P 001: 2P -50.131715059 Ry :3S 001: 3S -6.017985894 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.444 0.000 0.000 -859.444 :1S 002: 1S -2322.267945160 Ry :2S 002: 2S -355.324198070 Ry :2PP002: 2P* -332.849343207 Ry :2P 002: 2P -312.674403775 Ry :3S 002: 3S -70.068458107 Ry :3PP002: 3P* -60.830598689 Ry :3P 002: 3P -57.070291046 Ry :3DD002: 3D* -40.782157258 Ry :3D 002: 3D -39.995874924 Ry :4S 002: 4S -11.267883378 Ry :4PP002: 4P* -8.094122860 Ry :4P 002: 4P -7.380686188 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859772 0.000000 14883.112957 14888.972729 :RTO002: 2 114.709709 0.000000 226135.405109 226250.114818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005323 :DIS : CHARGE DISTANCE ( 0.0006977 for atom 1 spin 1) 0.0006150 :BIG check (qbig,qrms,qtot) 0.233D-03 0.439D-03 0.615D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37600 DISTAN 0.0001394 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002486 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.0039 Expected 0.0649 Next 0.0346 All 1.0060 :INFO : Bounds 0.516D-01 0.200D+00 0.289D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.004 PRED 0.065 NEXT 0.035 :INFO : DMIXM and Projections 0.516D-01 0.346D-01 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.185D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.574D-03 |PRATT|= 0.783D-03 ANGLE= 87.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.580 0.000 0.000 -48.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.580000000 partial forces ------- FeTe.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.31020 *10**21 V / m**2 V20 TOT/SRF= -0.26864 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15510 0.00000 0.00000 0.15510 0.00000 0.00000 0.00000 0.15510 0.00000 0.00000 0.15510 0.00000 0.00000 0.00000 -0.31020 0.00000 0.00000 -0.31020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.41661 *10**21 V / m**2 V20 TOT/SRF= -7.28900 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20831 0.00000 0.00000 4.20831 0.00000 0.00000 0.00000 4.20831 0.00000 0.00000 4.20831 0.00000 0.00000 0.00000 -8.41661 0.00000 0.00000 -8.41661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.807 0.000 0.000 813.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396118E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396118E-03 :DEN : DENSITY INTEGRALS = -12808.995546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48983 -0.73361 v5,v5c,v5x 0.13002 0.64141 -0.51140 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71254 -0.70151 v5,v5c,v5x 0.01102 0.71254 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296678 -3.5296678 -3.5224350 -3.5224350 -3.5209939 :EIG00006: -3.5193928 -2.2574867 -2.2574613 -2.2562469 -2.2561576 :EIG00011: -2.2560061 -2.2560061 -2.2557616 -2.2557616 -2.2546576 :EIG00016: -2.2546156 -0.4890912 -0.3860668 0.0058946 0.1517166 :EIG00021: 0.1870685 0.1870685 0.2040890 0.2760785 0.2760785 :EIG00026: 0.2850236 0.3163662 0.3703026 0.3890367 0.3890367 :EIG00031: 0.4139175 0.4577062 0.5911267 0.5911267 0.6901436 :EIG00036: 0.7930428 0.7965179 0.8607514 0.8607514 0.8678775 :EIG00041: 1.1333125 1.1475178 1.1559211 1.3369168 1.3369168 :EIG00046: 1.3716821 1.4052785 1.4335955 1.4335955 1.4612492 :EIG00051: 1.5464098 1.5464098 1.6408647 1.6982324 1.7050342 :EIG00056: 1.7050342 1.7075356 1.7297849 1.7628818 1.8654934 :EIG00061: 1.9271934 1.9271934 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155573 0.210169 2.00000000 :BAN00023: 23 0.181105 0.224984 2.00000000 :BAN00024: 24 0.209220 0.290904 2.00000000 :BAN00025: 25 0.238339 0.290904 2.00000000 :BAN00026: 26 0.238947 0.321633 2.00000000 :BAN00027: 27 0.264208 0.328953 2.00000000 :BAN00028: 28 0.272657 0.370312 1.96141447 :BAN00029: 29 0.313740 0.400093 1.89448416 :BAN00030: 30 0.314673 0.413383 1.81845953 :BAN00031: 31 0.345355 0.470996 0.21079485 :BAN00032: 32 0.345922 0.484428 0.11484699 :BAN00033: 33 0.419930 0.591127 0.00000000 :BAN00034: 34 0.420051 0.591127 0.00000000 :BAN00035: 35 0.678107 0.857310 0.00000000 :BAN00036: 36 0.679444 0.877116 0.00000000 :BAN00037: 37 0.699185 0.914462 0.00000000 Energy to separate low and high energystates: -0.04411 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86462 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3550 1.1913 1.3021 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.221319 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538474 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.104357183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422672265 Ry :2S 001: 2S -59.346987935 Ry :2PP001: 2P* -51.049130364 Ry :2P 001: 2P -50.131714556 Ry :3S 001: 3S -6.017992343 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.646 0.000 0.000 -861.646 :1S 002: 1S -2322.267995828 Ry :2S 002: 2S -355.324246636 Ry :2PP002: 2P* -332.849392243 Ry :2P 002: 2P -312.674452671 Ry :3S 002: 3S -70.068501115 Ry :3PP002: 3P* -60.830641946 Ry :3P 002: 3P -57.070334008 Ry :3DD002: 3D* -40.782201014 Ry :3D 002: 3D -39.995918583 Ry :4S 002: 4S -11.267915164 Ry :4PP002: 4P* -8.094153819 Ry :4P 002: 4P -7.380716493 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859847 0.000000 14883.113244 14888.973091 :RTO002: 2 114.710935 0.000000 226135.406390 226250.117326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005545 :DIS : CHARGE DISTANCE ( 0.0007031 for atom 1 spin 1) 0.0006288 :BIG check (qbig,qrms,qtot) 0.234D-03 0.448D-03 0.629D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37599 DISTAN 0.0001392 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002493 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 1.0006 Expected 0.0346 Next 0.0373 All 1.0028 :INFO : Bounds 0.515D-01 0.200D+00 0.268D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 1.001 PRED 0.035 NEXT 0.037 :INFO : DMIXM and Projections 0.515D-01 0.373D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.181D-03 ANGLE= 128.1 DEGREES :DIRB : |BROYD|= 0.619D-04 |PRATT|= 0.782D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708878 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.839 0.000 0.000 -47.839 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.839 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.839000000 partial forces ------- FeTe.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.30997 *10**21 V / m**2 V20 TOT/SRF= -0.26845 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15499 0.00000 0.00000 0.15499 0.00000 0.00000 0.00000 0.15499 0.00000 0.00000 0.15499 0.00000 0.00000 0.00000 -0.30997 0.00000 0.00000 -0.30997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.41664 *10**21 V / m**2 V20 TOT/SRF= -7.28902 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20832 0.00000 0.00000 4.20832 0.00000 0.00000 0.00000 4.20832 0.00000 0.00000 4.20832 0.00000 0.00000 0.00000 -8.41664 0.00000 0.00000 -8.41664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.645 0.000 0.000 813.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396120E-03 :DEN : DENSITY INTEGRALS = -12808.995494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48983 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48983 -0.73361 v5,v5c,v5x 0.13001 0.64141 -0.51140 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71254 -0.70151 v5,v5c,v5x 0.01102 0.71254 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296652 -3.5296652 -3.5224325 -3.5224325 -3.5209922 :EIG00006: -3.5193911 -2.2574880 -2.2574626 -2.2562482 -2.2561589 :EIG00011: -2.2560074 -2.2560074 -2.2557628 -2.2557628 -2.2546589 :EIG00016: -2.2546169 -0.4890912 -0.3860670 0.0058948 0.1517187 :EIG00021: 0.1870703 0.1870703 0.2040919 0.2760796 0.2760796 :EIG00026: 0.2850249 0.3163680 0.3703054 0.3890379 0.3890379 :EIG00031: 0.4139203 0.4577054 0.5911266 0.5911266 0.6901442 :EIG00036: 0.7930437 0.7965179 0.8607519 0.8607519 0.8678777 :EIG00041: 1.1333125 1.1475174 1.1559205 1.3369177 1.3369177 :EIG00046: 1.3716808 1.4052777 1.4335945 1.4335945 1.4612497 :EIG00051: 1.5464095 1.5464095 1.6408645 1.6982317 1.7050340 :EIG00056: 1.7050340 1.7075365 1.7297849 1.7628825 1.8654936 :EIG00061: 1.9271935 1.9271935 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155574 0.210170 2.00000000 :BAN00023: 23 0.181105 0.224984 2.00000000 :BAN00024: 24 0.209220 0.290906 2.00000000 :BAN00025: 25 0.238341 0.290906 2.00000000 :BAN00026: 26 0.238950 0.321635 2.00000000 :BAN00027: 27 0.264210 0.328954 2.00000000 :BAN00028: 28 0.272659 0.370315 1.96141713 :BAN00029: 29 0.313742 0.400095 1.89447383 :BAN00030: 30 0.314675 0.413384 1.81845787 :BAN00031: 31 0.345358 0.470997 0.21080159 :BAN00032: 32 0.345924 0.484428 0.11484958 :BAN00033: 33 0.419931 0.591127 0.00000000 :BAN00034: 34 0.420052 0.591127 0.00000000 :BAN00035: 35 0.678107 0.857310 0.00000000 :BAN00036: 36 0.679444 0.877116 0.00000000 :BAN00037: 37 0.699185 0.914463 0.00000000 Energy to separate low and high energystates: -0.04411 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3550 1.1913 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.221481 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7424 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538380 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.104320216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422673323 Ry :2S 001: 2S -59.346987962 Ry :2PP001: 2P* -51.049130551 Ry :2P 001: 2P -50.131714728 Ry :3S 001: 3S -6.017990157 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.531 0.000 0.000 -861.531 :1S 002: 1S -2322.267996851 Ry :2S 002: 2S -355.324247717 Ry :2PP002: 2P* -332.849393308 Ry :2P 002: 2P -312.674453740 Ry :3S 002: 3S -70.068502354 Ry :3PP002: 3P* -60.830643180 Ry :3P 002: 3P -57.070335247 Ry :3DD002: 3D* -40.782202234 Ry :3D 002: 3D -39.995919805 Ry :4S 002: 4S -11.267916461 Ry :4PP002: 4P* -8.094155114 Ry :4P 002: 4P -7.380717786 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859822 0.000000 14883.113293 14888.973115 :RTO002: 2 114.710939 0.000000 226135.406374 226250.117312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708878 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005648 :DIS : CHARGE DISTANCE ( 0.0007170 for atom 1 spin 1) 0.0006409 :BIG check (qbig,qrms,qtot) 0.239D-03 0.456D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37599 DISTAN 0.0001399 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002508 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 1.0058 Expected 0.0373 Next 0.0125 All 1.0059 :INFO : Bounds 0.512D-01 0.200D+00 0.798D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 1.006 PRED 0.037 NEXT 0.013 :INFO : DMIXM and Projections 0.512D-01 0.125D-01 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.178D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.367D-03 |PRATT|= 0.781D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.886 0.000 0.000 -47.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.886000000 partial forces ------- FeTe.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.31185 *10**21 V / m**2 V20 TOT/SRF= -0.27007 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15593 0.00000 0.00000 0.15593 0.00000 0.00000 0.00000 0.15593 0.00000 0.00000 0.15593 0.00000 0.00000 0.00000 -0.31185 0.00000 0.00000 -0.31185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.41796 *10**21 V / m**2 V20 TOT/SRF= -7.29017 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20898 0.00000 0.00000 4.20898 0.00000 0.00000 0.00000 4.20898 0.00000 0.00000 4.20898 0.00000 0.00000 0.00000 -8.41796 0.00000 0.00000 -8.41796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.456 0.000 0.000 812.456 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395573E-03 :DEN : DENSITY INTEGRALS = -12808.996073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48981 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48981 -0.73361 v5,v5c,v5x 0.13000 0.64140 -0.51140 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71254 -0.70152 v5,v5c,v5x 0.01102 0.71254 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296623 -3.5296623 -3.5224296 -3.5224296 -3.5209945 :EIG00006: -3.5193934 -2.2574851 -2.2574597 -2.2562451 -2.2561559 :EIG00011: -2.2560040 -2.2560040 -2.2557595 -2.2557595 -2.2546553 :EIG00016: -2.2546133 -0.4890884 -0.3860638 0.0058960 0.1517251 :EIG00021: 0.1870734 0.1870734 0.2040988 0.2760821 0.2760821 :EIG00026: 0.2850242 0.3163684 0.3703106 0.3890387 0.3890387 :EIG00031: 0.4139251 0.4577023 0.5911256 0.5911256 0.6901495 :EIG00036: 0.7930492 0.7965166 0.8607540 0.8607540 0.8678778 :EIG00041: 1.1333132 1.1475158 1.1559161 1.3369215 1.3369215 :EIG00046: 1.3716762 1.4052747 1.4335915 1.4335915 1.4612523 :EIG00051: 1.5464091 1.5464091 1.6408680 1.6982291 1.7050337 :EIG00056: 1.7050337 1.7075414 1.7297841 1.7628911 1.8654962 :EIG00061: 1.9271918 1.9271918 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155576 0.210170 2.00000000 :BAN00023: 23 0.181107 0.224987 2.00000000 :BAN00024: 24 0.209219 0.290909 2.00000000 :BAN00025: 25 0.238344 0.290909 2.00000000 :BAN00026: 26 0.238953 0.321636 2.00000000 :BAN00027: 27 0.264216 0.328952 2.00000000 :BAN00028: 28 0.272662 0.370320 1.96142260 :BAN00029: 29 0.313746 0.400096 1.89443937 :BAN00030: 30 0.314679 0.413387 1.81845582 :BAN00031: 31 0.345359 0.470997 0.21082990 :BAN00032: 32 0.345926 0.484428 0.11485231 :BAN00033: 33 0.419931 0.591126 0.00000000 :BAN00034: 34 0.420052 0.591126 0.00000000 :BAN00035: 35 0.678107 0.857309 0.00000000 :BAN00036: 36 0.679445 0.877117 0.00000000 :BAN00037: 37 0.699184 0.914466 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3550 1.1912 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.222915 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7425 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538449 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.104164625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422675284 Ry :2S 001: 2S -59.346992016 Ry :2PP001: 2P* -51.049134481 Ry :2P 001: 2P -50.131718667 Ry :3S 001: 3S -6.017989581 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.671 0.000 0.000 -860.671 :1S 002: 1S -2322.267988322 Ry :2S 002: 2S -355.324239404 Ry :2PP002: 2P* -332.849384943 Ry :2P 002: 2P -312.674445392 Ry :3S 002: 3S -70.068495097 Ry :3PP002: 3P* -60.830635872 Ry :3P 002: 3P -57.070328010 Ry :3DD002: 3D* -40.782194817 Ry :3D 002: 3D -39.995912409 Ry :4S 002: 4S -11.267912194 Ry :4PP002: 4P* -8.094151049 Ry :4P 002: 4P -7.380713882 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859752 0.000000 14883.113517 14888.973269 :RTO002: 2 114.710616 0.000000 226135.406071 226250.116687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005734 :DIS : CHARGE DISTANCE ( 0.0007188 for atom 1 spin 1) 0.0006461 :BIG check (qbig,qrms,qtot) 0.240D-03 0.460D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0001370 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002466 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.9812 Expected 0.0125 Next 0.0127 All 0.9832 :INFO : Bounds 0.520D-01 0.200D+00 0.788D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 0.981 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.520D-01 0.127D-01 :DIRP : |BROYD|= 0.188D-04 |PRATT|= 0.175D-03 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.781D-03 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.215 0.000 0.000 -48.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.215000000 partial forces ------- FeTe.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.31209 *10**21 V / m**2 V20 TOT/SRF= -0.27027 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15604 0.00000 0.00000 0.15604 0.00000 0.00000 0.00000 0.15604 0.00000 0.00000 0.15604 0.00000 0.00000 0.00000 -0.31209 0.00000 0.00000 -0.31209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.41778 *10**21 V / m**2 V20 TOT/SRF= -7.29001 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20889 0.00000 0.00000 4.20889 0.00000 0.00000 0.00000 4.20889 0.00000 0.00000 4.20889 0.00000 0.00000 0.00000 -8.41778 0.00000 0.00000 -8.41778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.551 0.000 0.000 812.551 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395603E-03 :DEN : DENSITY INTEGRALS = -12808.995910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48981 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48981 -0.73361 v5,v5c,v5x 0.12999 0.64140 -0.51140 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71254 -0.70152 v5,v5c,v5x 0.01102 0.71254 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296633 -3.5296633 -3.5224306 -3.5224306 -3.5209953 :EIG00006: -3.5193942 -2.2574861 -2.2574607 -2.2562461 -2.2561569 :EIG00011: -2.2560051 -2.2560051 -2.2557606 -2.2557606 -2.2546565 :EIG00016: -2.2546145 -0.4890890 -0.3860645 0.0058956 0.1517245 :EIG00021: 0.1870729 0.1870729 0.2040982 0.2760816 0.2760816 :EIG00026: 0.2850237 0.3163678 0.3703098 0.3890381 0.3890381 :EIG00031: 0.4139243 0.4577018 0.5911249 0.5911249 0.6901490 :EIG00036: 0.7930486 0.7965162 0.8607537 0.8607537 0.8678776 :EIG00041: 1.1333128 1.1475155 1.1559157 1.3369213 1.3369213 :EIG00046: 1.3716756 1.4052741 1.4335909 1.4335909 1.4612520 :EIG00051: 1.5464085 1.5464085 1.6408678 1.6982286 1.7050333 :EIG00056: 1.7050333 1.7075410 1.7297836 1.7628909 1.8654957 :EIG00061: 1.9271915 1.9271915 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155576 0.210169 2.00000000 :BAN00023: 23 0.181107 0.224986 2.00000000 :BAN00024: 24 0.209219 0.290908 2.00000000 :BAN00025: 25 0.238344 0.290908 2.00000000 :BAN00026: 26 0.238952 0.321635 2.00000000 :BAN00027: 27 0.264215 0.328952 2.00000000 :BAN00028: 28 0.272662 0.370319 1.96142238 :BAN00029: 29 0.313745 0.400095 1.89444137 :BAN00030: 30 0.314679 0.413386 1.81845541 :BAN00031: 31 0.345358 0.470996 0.21082900 :BAN00032: 32 0.345925 0.484427 0.11485184 :BAN00033: 33 0.419931 0.591125 0.00000000 :BAN00034: 34 0.420052 0.591125 0.00000000 :BAN00035: 35 0.678107 0.857309 0.00000000 :BAN00036: 36 0.679444 0.877116 0.00000000 :BAN00037: 37 0.699184 0.914466 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2573 0.0328 2.1657 4.3546 0.0000 1.3550 1.1912 1.3020 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1975 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.222853 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7425 0.1771 0.0544 0.2598 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.538480 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.104213424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422678519 Ry :2S 001: 2S -59.346994692 Ry :2PP001: 2P* -51.049137255 Ry :2P 001: 2P -50.131721432 Ry :3S 001: 3S -6.017990587 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.745 0.000 0.000 -860.745 :1S 002: 1S -2322.267988420 Ry :2S 002: 2S -355.324239774 Ry :2PP002: 2P* -332.849385254 Ry :2P 002: 2P -312.674445720 Ry :3S 002: 3S -70.068495951 Ry :3PP002: 3P* -60.830636707 Ry :3P 002: 3P -57.070328862 Ry :3DD002: 3D* -40.782195615 Ry :3D 002: 3D -39.995913214 Ry :4S 002: 4S -11.267913326 Ry :4PP002: 4P* -8.094152181 Ry :4P 002: 4P -7.380715016 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859746 0.000000 14883.113609 14888.973355 :RTO002: 2 114.710646 0.000000 226135.406048 226250.116694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005759 :DIS : CHARGE DISTANCE ( 0.0007192 for atom 1 spin 1) 0.0006476 :BIG check (qbig,qrms,qtot) 0.240D-03 0.461D-03 0.648D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002468 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 1.0006 Expected 0.0127 Next 0.3560 All 1.0005 :INFO : Bounds 0.520D-01 0.200D+00 0.281D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 1.001 PRED 0.013 NEXT 0.356 :INFO : DMIXM and Projections 0.520D-01 0.356D+00 :DIRP : |BROYD|= 0.274D-02 |PRATT|= 0.182D-03 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.782D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4085726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.194 0.000 0.000 -48.194 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.194 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.194000000 partial forces ------- FeTe.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.28227 *10**21 V / m**2 V20 TOT/SRF= -0.24445 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14113 0.00000 0.00000 0.14113 0.00000 0.00000 0.00000 0.14113 0.00000 0.00000 0.14113 0.00000 0.00000 0.00000 -0.28227 0.00000 0.00000 -0.28227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.45290 *10**21 V / m**2 V20 TOT/SRF= -7.32043 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22645 0.00000 0.00000 4.22645 0.00000 0.00000 0.00000 4.22645 0.00000 0.00000 4.22645 0.00000 0.00000 0.00000 -8.45290 0.00000 0.00000 -8.45290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.423 0.000 0.000 799.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387323E-03 :DEN : DENSITY INTEGRALS = -12808.993367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48980 0.64150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22350 -0.48980 -0.73370 v5,v5c,v5x 0.13005 0.64150 -0.51145 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5297258 -3.5297258 -3.5224937 -3.5224937 -3.5212041 :EIG00006: -3.5196034 -2.2574297 -2.2574043 -2.2561902 -2.2561011 :EIG00011: -2.2559404 -2.2559404 -2.2556959 -2.2556959 -2.2545844 :EIG00016: -2.2545423 -0.4890409 -0.3860077 0.0059135 0.1517199 :EIG00021: 0.1869962 0.1869962 0.2040665 0.2760473 0.2760473 :EIG00026: 0.2849142 0.3162354 0.3702692 0.3889670 0.3889670 :EIG00031: 0.4138888 0.4577264 0.5911134 0.5911134 0.6901904 :EIG00036: 0.7930847 0.7964941 0.8607729 0.8607729 0.8678648 :EIG00041: 1.1333267 1.1475294 1.1559203 1.3369311 1.3369311 :EIG00046: 1.3717072 1.4052941 1.4336220 1.4336220 1.4612601 :EIG00051: 1.5464406 1.5464406 1.6409355 1.6982481 1.7050572 :EIG00056: 1.7050572 1.7075515 1.7297956 1.7629604 1.8655266 :EIG00061: 1.9271835 1.9271835 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155591 0.210164 2.00000000 :BAN00023: 23 0.181083 0.225004 2.00000000 :BAN00024: 24 0.209202 0.290846 2.00000000 :BAN00025: 25 0.238268 0.290846 2.00000000 :BAN00026: 26 0.238876 0.321503 2.00000000 :BAN00027: 27 0.264158 0.328880 2.00000000 :BAN00028: 28 0.272570 0.370278 1.96136215 :BAN00029: 29 0.313653 0.400037 1.89413312 :BAN00030: 30 0.314605 0.413339 1.81859485 :BAN00031: 31 0.345218 0.470959 0.21113464 :BAN00032: 32 0.345785 0.484398 0.11477525 :BAN00033: 33 0.419854 0.591113 0.00000000 :BAN00034: 34 0.419975 0.591113 0.00000000 :BAN00035: 35 0.678106 0.857326 0.00000000 :BAN00036: 36 0.679444 0.877137 0.00000000 :BAN00037: 37 0.699187 0.914475 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5203 6.2582 0.0328 2.1657 4.3546 0.0000 1.3554 1.1910 1.3019 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1817 6.1983 0.3009 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.265945 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6058 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1493 1.7421 0.1770 0.0544 0.2598 0.0149 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.544299 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.105142764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8572893481 = 26.1728017379 sum_i Sigma_oo(i)*n(i)/2= 81.9057024935 *n/2= 81.8820578733 :EORB -0.738627414334 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422677200 Ry :2S 001: 2S -59.347048734 Ry :2PP001: 2P* -51.049183666 Ry :2P 001: 2P -50.131768547 Ry :3S 001: 3S -6.018103112 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 850.644 0.000 0.000 -850.644 :1S 002: 1S -2322.268068314 Ry :2S 002: 2S -355.324295575 Ry :2PP002: 2P* -332.849446686 Ry :2P 002: 2P -312.674505514 Ry :3S 002: 3S -70.068498328 Ry :3PP002: 3P* -60.830641298 Ry :3P 002: 3P -57.070331255 Ry :3DD002: 3D* -40.782204615 Ry :3D 002: 3D -39.995921424 Ry :4S 002: 4S -11.267860581 Ry :4PP002: 4P* -8.094097192 Ry :4P 002: 4P -7.380658013 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860339 0.000000 14883.108211 14888.968550 :RTO002: 2 114.708056 0.000000 226135.409792 226250.117848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4085726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001321 :DIS : CHARGE DISTANCE ( 0.0003132 for atom 1 spin 1) 0.0002226 :BIG check (qbig,qrms,qtot) 0.104D-03 0.170D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0000942 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000770 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.5334 Expected 0.3560 Next 0.9839 All 0.3399 :INFO : Bounds 0.104D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 0.533 PRED 0.356 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.339D-03 |PRATT|= 0.230D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.705D-03 |PRATT|= 0.518D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4084831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.221 0.000 0.000 -51.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.221000000 partial forces ------- FeTe.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.28345 *10**21 V / m**2 V20 TOT/SRF= -0.24548 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14173 0.00000 0.00000 0.14173 0.00000 0.00000 0.00000 0.14173 0.00000 0.00000 0.14173 0.00000 0.00000 0.00000 -0.28345 0.00000 0.00000 -0.28345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.45602 *10**21 V / m**2 V20 TOT/SRF= -7.32312 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22801 0.00000 0.00000 4.22801 0.00000 0.00000 0.00000 4.22801 0.00000 0.00000 4.22801 0.00000 0.00000 0.00000 -8.45602 0.00000 0.00000 -8.45602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.949 0.000 0.000 803.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387619E-03 :DEN : DENSITY INTEGRALS = -12808.994251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48981 0.64154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48981 -0.73369 v5,v5c,v5x 0.13008 0.64154 -0.51146 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5297336 -3.5297336 -3.5225014 -3.5225014 -3.5212204 :EIG00006: -3.5196196 -2.2574268 -2.2574014 -2.2561870 -2.2560978 :EIG00011: -2.2559386 -2.2559386 -2.2556940 -2.2556940 -2.2545833 :EIG00016: -2.2545413 -0.4890515 -0.3860194 0.0059082 0.1517053 :EIG00021: 0.1869798 0.1869798 0.2040524 0.2760338 0.2760338 :EIG00026: 0.2849029 0.3162196 0.3702588 0.3889574 0.3889574 :EIG00031: 0.4138804 0.4577336 0.5911104 0.5911104 0.6901746 :EIG00036: 0.7930713 0.7964901 0.8607658 0.8607658 0.8678563 :EIG00041: 1.1333227 1.1475308 1.1559245 1.3369162 1.3369162 :EIG00046: 1.3717161 1.4052969 1.4336253 1.4336253 1.4612476 :EIG00051: 1.5464389 1.5464389 1.6409328 1.6982497 1.7050531 :EIG00056: 1.7050531 1.7075349 1.7297943 1.7629453 1.8655180 :EIG00061: 1.9271822 1.9271822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155583 0.210162 2.00000000 :BAN00023: 23 0.181072 0.224994 2.00000000 :BAN00024: 24 0.209201 0.290830 2.00000000 :BAN00025: 25 0.238254 0.290830 2.00000000 :BAN00026: 26 0.238862 0.321487 2.00000000 :BAN00027: 27 0.264142 0.328875 2.00000000 :BAN00028: 28 0.272555 0.370268 1.96135080 :BAN00029: 29 0.313637 0.400026 1.89414110 :BAN00030: 30 0.314590 0.413326 1.81861258 :BAN00031: 31 0.345203 0.470955 0.21112309 :BAN00032: 32 0.345771 0.484395 0.11477244 :BAN00033: 33 0.419846 0.591110 0.00000000 :BAN00034: 34 0.419967 0.591110 0.00000000 :BAN00035: 35 0.678101 0.857325 0.00000000 :BAN00036: 36 0.679439 0.877133 0.00000000 :BAN00037: 37 0.699186 0.914464 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2631 0.0328 2.1654 4.3544 0.0000 1.3586 1.1952 1.2965 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4577 0.1814 6.2032 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.398655 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7544 9.9766 0.0152 0.6049 1.1495 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7399 0.1767 0.0544 0.2593 0.0150 0.2915 :VZZ002: EFG INSIDE SPHERE 2 = -8.487844 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.110335361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422681353 Ry :2S 001: 2S -59.347051398 Ry :2PP001: 2P* -51.049186428 Ry :2P 001: 2P -50.131771299 Ry :3S 001: 3S -6.018112947 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.022 0.000 0.000 -854.022 :1S 002: 1S -2322.268032002 Ry :2S 002: 2S -355.324265656 Ry :2PP002: 2P* -332.849415405 Ry :2P 002: 2P -312.674474636 Ry :3S 002: 3S -70.068480582 Ry :3PP002: 3P* -60.830623040 Ry :3P 002: 3P -57.070313506 Ry :3DD002: 3D* -40.782185398 Ry :3D 002: 3D -39.995902388 Ry :4S 002: 4S -11.267855625 Ry :4PP002: 4P* -8.094092780 Ry :4P 002: 4P -7.380654080 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859351 0.000000 14883.108913 14888.968264 :RTO002: 2 114.691404 0.000000 226135.408666 226250.100070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0230638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4084831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020205 :DIS : CHARGE DISTANCE ( 0.0031937 for atom 1 spin 1) 0.0026071 :BIG check (qbig,qrms,qtot) 0.106D-02 0.189D-02 0.261D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37634 DISTAN 0.0002715 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0006061 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 5.9259 Expected 0.9839 Next 0.1316 All 7.1508 :INFO : Bounds 0.508D-01 0.200D+00 0.760D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 5.926 PRED 0.984 NEXT 0.132 :INFO : DMIXM and Projections 0.508D-01 0.132D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.336D-03 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.927D-03 |PRATT|= 0.186D-02 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4084542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.073 0.000 0.000 -50.073 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.073000000 partial forces ------- FeTe.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.28855 *10**21 V / m**2 V20 TOT/SRF= -0.24990 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14428 0.00000 0.00000 0.14428 0.00000 0.00000 0.00000 0.14428 0.00000 0.00000 0.14428 0.00000 0.00000 0.00000 -0.28855 0.00000 0.00000 -0.28855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.45109 *10**21 V / m**2 V20 TOT/SRF= -7.31886 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22555 0.00000 0.00000 4.22555 0.00000 0.00000 0.00000 4.22555 0.00000 0.00000 4.22555 0.00000 0.00000 0.00000 -8.45109 0.00000 0.00000 -8.45109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.916 0.000 0.000 803.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388250E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388250E-03 :DEN : DENSITY INTEGRALS = -12808.992583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22348 -0.48979 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5297149 -3.5297149 -3.5224827 -3.5224827 -3.5211818 :EIG00006: -3.5195810 -2.2574495 -2.2574240 -2.2562096 -2.2561205 :EIG00011: -2.2559619 -2.2559619 -2.2557174 -2.2557174 -2.2546072 :EIG00016: -2.2545652 -0.4890569 -0.3860265 0.0059078 0.1517161 :EIG00021: 0.1869984 0.1869984 0.2040688 0.2760441 0.2760441 :EIG00026: 0.2849250 0.3162473 0.3702756 0.3889721 0.3889721 :EIG00031: 0.4138960 0.4577254 0.5911114 0.5911114 0.6901746 :EIG00036: 0.7930743 0.7964945 0.8607664 0.8607664 0.8678597 :EIG00041: 1.1333233 1.1475288 1.1559208 1.3369210 1.3369210 :EIG00046: 1.3717042 1.4052903 1.4336171 1.4336171 1.4612485 :EIG00051: 1.5464340 1.5464340 1.6409284 1.6982448 1.7050503 :EIG00056: 1.7050503 1.7075401 1.7297922 1.7629452 1.8655177 :EIG00061: 1.9271833 1.9271833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155585 0.210164 2.00000000 :BAN00023: 23 0.181079 0.224994 2.00000000 :BAN00024: 24 0.209203 0.290846 2.00000000 :BAN00025: 25 0.238275 0.290846 2.00000000 :BAN00026: 26 0.238882 0.321515 2.00000000 :BAN00027: 27 0.264161 0.328888 2.00000000 :BAN00028: 28 0.272577 0.370285 1.96137030 :BAN00029: 29 0.313661 0.400039 1.89414146 :BAN00030: 30 0.314612 0.413338 1.81858696 :BAN00031: 31 0.345232 0.470962 0.21110890 :BAN00032: 32 0.345799 0.484400 0.11479238 :BAN00033: 33 0.419864 0.591111 0.00000000 :BAN00034: 34 0.419985 0.591111 0.00000000 :BAN00035: 35 0.678104 0.857322 0.00000000 :BAN00036: 36 0.679442 0.877131 0.00000000 :BAN00037: 37 0.699187 0.914467 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2629 0.0328 2.1654 4.3544 0.0000 1.3586 1.1953 1.2965 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4577 0.1814 6.2031 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.392635 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7545 9.9766 0.0152 0.6050 1.1496 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7400 0.1768 0.0544 0.2594 0.0150 0.2916 :VZZ002: EFG INSIDE SPHERE 2 = -8.486720 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.110209128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422666395 Ry :2S 001: 2S -59.347032652 Ry :2PP001: 2P* -51.049168271 Ry :2P 001: 2P -50.131753088 Ry :3S 001: 3S -6.018087686 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.050 0.000 0.000 -854.050 :1S 002: 1S -2322.268067633 Ry :2S 002: 2S -355.324299471 Ry :2PP002: 2P* -332.849449556 Ry :2P 002: 2P -312.674508684 Ry :3S 002: 3S -70.068511340 Ry :3PP002: 3P* -60.830653936 Ry :3P 002: 3P -57.070344248 Ry :3DD002: 3D* -40.782216529 Ry :3D 002: 3D -39.995933468 Ry :4S 002: 4S -11.267881061 Ry :4PP002: 4P* -8.094117824 Ry :4P 002: 4P -7.380678816 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859165 0.000000 14883.109319 14888.968484 :RTO002: 2 114.691981 0.000000 226135.409388 226250.101369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3981481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0231696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4084542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019047 :DIS : CHARGE DISTANCE ( 0.0030275 for atom 1 spin 1) 0.0024661 :BIG check (qbig,qrms,qtot) 0.101D-02 0.179D-02 0.247D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0002577 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005768 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9505 Expected 0.1316 Next 0.1381 All 0.9517 :INFO : Bounds 0.534D-01 0.200D+00 0.724D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.950 PRED 0.132 NEXT 0.138 :INFO : DMIXM and Projections 0.534D-01 0.138D+00 :DIRP : |BROYD|= 0.498D-04 |PRATT|= 0.339D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.186D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4084615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.134 0.000 0.000 -50.134 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.134 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.134000000 partial forces ------- FeTe.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.28986 *10**21 V / m**2 V20 TOT/SRF= -0.25103 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14493 0.00000 0.00000 0.14493 0.00000 0.00000 0.00000 0.14493 0.00000 0.00000 0.14493 0.00000 0.00000 0.00000 -0.28986 0.00000 0.00000 -0.28986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.44976 *10**21 V / m**2 V20 TOT/SRF= -7.31771 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22488 0.00000 0.00000 4.22488 0.00000 0.00000 0.00000 4.22488 0.00000 0.00000 4.22488 0.00000 0.00000 0.00000 -8.44976 0.00000 0.00000 -8.44976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.309 0.000 0.000 803.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388286E-03 :DEN : DENSITY INTEGRALS = -12808.991585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48978 0.64150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22347 -0.48978 -0.73369 v5,v5c,v5x 0.13004 0.64150 -0.51145 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5297072 -3.5297072 -3.5224749 -3.5224749 -3.5211695 :EIG00006: -3.5195687 -2.2574594 -2.2574340 -2.2562196 -2.2561305 :EIG00011: -2.2559719 -2.2559719 -2.2557274 -2.2557274 -2.2546172 :EIG00016: -2.2545752 -0.4890578 -0.3860279 0.0059085 0.1517221 :EIG00021: 0.1870055 0.1870055 0.2040768 0.2760484 0.2760484 :EIG00026: 0.2849326 0.3162571 0.3702835 0.3889773 0.3889773 :EIG00031: 0.4139033 0.4577219 0.5911114 0.5911114 0.6901765 :EIG00036: 0.7930775 0.7964960 0.8607676 0.8607676 0.8678610 :EIG00041: 1.1333241 1.1475282 1.1559190 1.3369243 1.3369243 :EIG00046: 1.3716989 1.4052875 1.4336138 1.4336138 1.4612494 :EIG00051: 1.5464327 1.5464327 1.6409286 1.6982428 1.7050497 :EIG00056: 1.7050497 1.7075436 1.7297915 1.7629481 1.8655189 :EIG00061: 1.9271835 1.9271835 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155586 0.210165 2.00000000 :BAN00023: 23 0.181082 0.224995 2.00000000 :BAN00024: 24 0.209204 0.290852 2.00000000 :BAN00025: 25 0.238283 0.290852 2.00000000 :BAN00026: 26 0.238891 0.321525 2.00000000 :BAN00027: 27 0.264169 0.328892 2.00000000 :BAN00028: 28 0.272586 0.370293 1.96137871 :BAN00029: 29 0.313671 0.400044 1.89412702 :BAN00030: 30 0.314621 0.413343 1.81857882 :BAN00031: 31 0.345242 0.470965 0.21113917 :BAN00032: 32 0.345809 0.484402 0.11477628 :BAN00033: 33 0.419871 0.591111 0.00000000 :BAN00034: 34 0.419992 0.591111 0.00000000 :BAN00035: 35 0.678106 0.857321 0.00000000 :BAN00036: 36 0.679444 0.877131 0.00000000 :BAN00037: 37 0.699187 0.914470 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2628 0.0328 2.1654 4.3544 0.0000 1.3586 1.1953 1.2965 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4577 0.1814 6.2030 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.391235 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7546 9.9766 0.0152 0.6050 1.1496 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7400 0.1768 0.0544 0.2594 0.0150 0.2916 :VZZ002: EFG INSIDE SPHERE 2 = -8.486335 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.110172789 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422659354 Ry :2S 001: 2S -59.347025430 Ry :2PP001: 2P* -51.049161116 Ry :2P 001: 2P -50.131745926 Ry :3S 001: 3S -6.018078514 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.612 0.000 0.000 -853.612 :1S 002: 1S -2322.268089501 Ry :2S 002: 2S -355.324319551 Ry :2PP002: 2P* -332.849470009 Ry :2P 002: 2P -312.674529025 Ry :3S 002: 3S -70.068527894 Ry :3PP002: 3P* -60.830670643 Ry :3P 002: 3P -57.070360794 Ry :3DD002: 3D* -40.782233520 Ry :3D 002: 3D -39.995950404 Ry :4S 002: 4S -11.267892677 Ry :4PP002: 4P* -8.094129143 Ry :4P 002: 4P -7.380689892 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859084 0.000000 14883.109321 14888.968404 :RTO002: 2 114.692182 0.000000 226135.409892 226250.102074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4084615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018640 :DIS : CHARGE DISTANCE ( 0.0029739 for atom 1 spin 1) 0.0024190 :BIG check (qbig,qrms,qtot) 0.991D-03 0.175D-02 0.242D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37627 DISTAN 0.0002536 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005670 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9836 Expected 0.1381 Next 0.1406 All 0.9829 :INFO : Bounds 0.543D-01 0.200D+00 0.711D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 0.984 PRED 0.138 NEXT 0.141 :INFO : DMIXM and Projections 0.543D-01 0.141D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.343D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.186D-02 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4084505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.303 0.000 0.000 -50.303 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.303 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.303000000 partial forces ------- FeTe.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.28809 *10**21 V / m**2 V20 TOT/SRF= -0.24949 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14404 0.00000 0.00000 0.14404 0.00000 0.00000 0.00000 0.14404 0.00000 0.00000 0.14404 0.00000 0.00000 0.00000 -0.28809 0.00000 0.00000 -0.28809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.44523 *10**21 V / m**2 V20 TOT/SRF= -7.31378 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22261 0.00000 0.00000 4.22261 0.00000 0.00000 0.00000 4.22261 0.00000 0.00000 4.22261 0.00000 0.00000 0.00000 -8.44523 0.00000 0.00000 -8.44523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.309 0.000 0.000 802.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389253E-03 :DEN : DENSITY INTEGRALS = -12808.991619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48976 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22345 -0.48976 -0.73369 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296923 -3.5296923 -3.5224600 -3.5224600 -3.5211443 :EIG00006: -3.5195435 -2.2574663 -2.2574409 -2.2562268 -2.2561377 :EIG00011: -2.2559792 -2.2559792 -2.2557347 -2.2557347 -2.2546247 :EIG00016: -2.2545827 -0.4890573 -0.3860280 0.0059109 0.1517341 :EIG00021: 0.1870208 0.1870208 0.2040921 0.2760583 0.2760583 :EIG00026: 0.2849490 0.3162778 0.3702987 0.3889887 0.3889887 :EIG00031: 0.4139171 0.4577168 0.5911136 0.5911136 0.6901804 :EIG00036: 0.7930818 0.7965007 0.8607710 0.8607710 0.8678658 :EIG00041: 1.1333253 1.1475272 1.1559182 1.3369316 1.3369316 :EIG00046: 1.3716923 1.4052842 1.4336095 1.4336095 1.4612539 :EIG00051: 1.5464311 1.5464311 1.6409226 1.6982407 1.7050494 :EIG00056: 1.7050494 1.7075511 1.7297917 1.7629484 1.8655213 :EIG00061: 1.9271857 1.9271857 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155591 0.210168 2.00000000 :BAN00023: 23 0.181090 0.224999 2.00000000 :BAN00024: 24 0.209207 0.290866 2.00000000 :BAN00025: 25 0.238300 0.290866 2.00000000 :BAN00026: 26 0.238907 0.321546 2.00000000 :BAN00027: 27 0.264186 0.328902 2.00000000 :BAN00028: 28 0.272604 0.370308 1.96139350 :BAN00029: 29 0.313690 0.400055 1.89410745 :BAN00030: 30 0.314639 0.413354 1.81856389 :BAN00031: 31 0.345263 0.470971 0.21112421 :BAN00032: 32 0.345830 0.484407 0.11481095 :BAN00033: 33 0.419884 0.591114 0.00000000 :BAN00034: 34 0.420005 0.591114 0.00000000 :BAN00035: 35 0.678108 0.857321 0.00000000 :BAN00036: 36 0.679445 0.877132 0.00000000 :BAN00037: 37 0.699190 0.914476 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86460 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2627 0.0328 2.1654 4.3544 0.0000 1.3585 1.1953 1.2966 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4576 0.1814 6.2029 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.388149 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7547 9.9766 0.0152 0.6050 1.1496 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7401 0.1768 0.0544 0.2594 0.0150 0.2916 :VZZ002: EFG INSIDE SPHERE 2 = -8.485742 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109820642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422661998 Ry :2S 001: 2S -59.347020063 Ry :2PP001: 2P* -51.049156872 Ry :2P 001: 2P -50.131741581 Ry :3S 001: 3S -6.018060485 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.862 0.000 0.000 -852.862 :1S 002: 1S -2322.268091956 Ry :2S 002: 2S -355.324323417 Ry :2PP002: 2P* -332.849473539 Ry :2P 002: 2P -312.674532652 Ry :3S 002: 3S -70.068534529 Ry :3PP002: 3P* -60.830677170 Ry :3P 002: 3P -57.070367404 Ry :3DD002: 3D* -40.782239833 Ry :3D 002: 3D -39.995956751 Ry :4S 002: 4S -11.267900146 Ry :4PP002: 4P* -8.094136600 Ry :4P 002: 4P -7.380697349 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858924 0.000000 14883.109372 14888.968296 :RTO002: 2 114.692242 0.000000 226135.409647 226250.101889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3983501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4084505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017905 :DIS : CHARGE DISTANCE ( 0.0028690 for atom 1 spin 1) 0.0023298 :BIG check (qbig,qrms,qtot) 0.956D-03 0.169D-02 0.233D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37620 DISTAN 0.0002440 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005474 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9637 Expected 0.1406 Next 0.1479 All 0.9654 :INFO : Bounds 0.563D-01 0.200D+00 0.676D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.048 RED 0.964 PRED 0.141 NEXT 0.148 :INFO : DMIXM and Projections 0.563D-01 0.148D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.346D-03 ANGLE= 90.0 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.186D-02 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4084553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.553 0.000 0.000 -50.553 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.553 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.553000000 partial forces ------- FeTe.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.28509 *10**21 V / m**2 V20 TOT/SRF= -0.24690 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14255 0.00000 0.00000 0.14255 0.00000 0.00000 0.00000 0.14255 0.00000 0.00000 0.14255 0.00000 0.00000 0.00000 -0.28509 0.00000 0.00000 -0.28509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.44392 *10**21 V / m**2 V20 TOT/SRF= -7.31265 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22196 0.00000 0.00000 4.22196 0.00000 0.00000 0.00000 4.22196 0.00000 0.00000 4.22196 0.00000 0.00000 0.00000 -8.44392 0.00000 0.00000 -8.44392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.972 0.000 0.000 800.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389606E-03 :DEN : DENSITY INTEGRALS = -12808.993140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48976 0.64145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22345 -0.48976 -0.73369 v5,v5c,v5x 0.13001 0.64145 -0.51144 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01103 0.71256 -0.70153 v5,v5c,v5x 0.01103 0.71256 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296861 -3.5296861 -3.5224538 -3.5224538 -3.5211367 :EIG00006: -3.5195359 -2.2574570 -2.2574316 -2.2562178 -2.2561286 :EIG00011: -2.2559696 -2.2559696 -2.2557251 -2.2557251 -2.2546149 :EIG00016: -2.2545728 -0.4890519 -0.3860219 0.0059140 0.1517411 :EIG00021: 0.1870284 0.1870284 0.2040995 0.2760648 0.2760648 :EIG00026: 0.2849549 0.3162852 0.3703056 0.3889941 0.3889941 :EIG00031: 0.4139232 0.4577164 0.5911170 0.5911170 0.6901863 :EIG00036: 0.7930862 0.7965034 0.8607745 0.8607745 0.8678696 :EIG00041: 1.1333268 1.1475272 1.1559186 1.3369371 1.3369371 :EIG00046: 1.3716922 1.4052851 1.4336101 1.4336101 1.4612596 :EIG00051: 1.5464331 1.5464331 1.6409200 1.6982413 1.7050513 :EIG00056: 1.7050513 1.7075574 1.7297940 1.7629506 1.8655245 :EIG00061: 1.9271875 1.9271875 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155595 0.210171 2.00000000 :BAN00023: 23 0.181095 0.225004 2.00000000 :BAN00024: 24 0.209210 0.290874 2.00000000 :BAN00025: 25 0.238307 0.290874 2.00000000 :BAN00026: 26 0.238914 0.321554 2.00000000 :BAN00027: 27 0.264194 0.328906 2.00000000 :BAN00028: 28 0.272611 0.370315 1.96139958 :BAN00029: 29 0.313698 0.400060 1.89410143 :BAN00030: 30 0.314647 0.413360 1.81856241 :BAN00031: 31 0.345270 0.470975 0.21113585 :BAN00032: 32 0.345837 0.484411 0.11481596 :BAN00033: 33 0.419889 0.591117 0.00000000 :BAN00034: 34 0.420010 0.591117 0.00000000 :BAN00035: 35 0.678109 0.857323 0.00000000 :BAN00036: 36 0.679447 0.877134 0.00000000 :BAN00037: 37 0.699192 0.914480 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86461 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2627 0.0328 2.1654 4.3544 0.0000 1.3585 1.1953 1.2966 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4883 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4576 0.1814 6.2029 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.387696 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7547 9.9766 0.0152 0.6050 1.1497 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7401 0.1768 0.0544 0.2594 0.0150 0.2916 :VZZ002: EFG INSIDE SPHERE 2 = -8.485704 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109383999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422664842 Ry :2S 001: 2S -59.347019288 Ry :2PP001: 2P* -51.049156576 Ry :2P 001: 2P -50.131741242 Ry :3S 001: 3S -6.018053963 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.849 0.000 0.000 -851.849 :1S 002: 1S -2322.268073359 Ry :2S 002: 2S -355.324305922 Ry :2PP002: 2P* -332.849455794 Ry :2P 002: 2P -312.674514981 Ry :3S 002: 3S -70.068519621 Ry :3PP002: 3P* -60.830662150 Ry :3P 002: 3P -57.070352503 Ry :3DD002: 3D* -40.782224592 Ry :3D 002: 3D -39.995941552 Ry :4S 002: 4S -11.267889169 Ry :4PP002: 4P* -8.094125910 Ry :4P 002: 4P -7.380686888 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858867 0.000000 14883.109162 14888.968029 :RTO002: 2 114.691792 0.000000 226135.409117 226250.100909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4084553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017856 :DIS : CHARGE DISTANCE ( 0.0028527 for atom 1 spin 1) 0.0023192 :BIG check (qbig,qrms,qtot) 0.951D-03 0.168D-02 0.232D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37617 DISTAN 0.0002434 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005447 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9962 Expected 0.1479 Next 0.1330 All 0.9951 :INFO : Bounds 0.566D-01 0.200D+00 0.752D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.092 RED 0.996 PRED 0.148 NEXT 0.133 :INFO : DMIXM and Projections 0.566D-01 0.133D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.350D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.322D-02 |PRATT|= 0.186D-02 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4082520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.877 0.000 0.000 -50.877 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.877 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.877000000 partial forces ------- FeTe.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.28995 *10**21 V / m**2 V20 TOT/SRF= -0.25110 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14497 0.00000 0.00000 0.14497 0.00000 0.00000 0.00000 0.14497 0.00000 0.00000 0.14497 0.00000 0.00000 0.00000 -0.28995 0.00000 0.00000 -0.28995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.42729 *10**21 V / m**2 V20 TOT/SRF= -7.29824 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21364 0.00000 0.00000 4.21364 0.00000 0.00000 0.00000 4.21364 0.00000 0.00000 4.21364 0.00000 0.00000 0.00000 -8.42729 0.00000 0.00000 -8.42729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.048 0.000 0.000 809.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449891E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394206E-03 :DEN : DENSITY INTEGRALS = -12808.986023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48968 0.64144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22339 -0.48968 -0.73370 v5,v5c,v5x 0.13001 0.64144 -0.51143 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71255 -0.70153 v5,v5c,v5x 0.01102 0.71255 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296566 -3.5296566 -3.5224240 -3.5224240 -3.5210658 :EIG00006: -3.5194648 -2.2575404 -2.2575150 -2.2563014 -2.2562122 :EIG00011: -2.2560599 -2.2560599 -2.2558154 -2.2558154 -2.2547084 :EIG00016: -2.2546664 -0.4890931 -0.3860719 0.0059029 0.1517444 :EIG00021: 0.1870455 0.1870455 0.2041171 0.2760631 0.2760631 :EIG00026: 0.2849959 0.3163345 0.3703305 0.3890120 0.3890120 :EIG00031: 0.4139455 0.4577000 0.5911056 0.5911056 0.6901524 :EIG00036: 0.7930632 0.7965102 0.8607638 0.8607638 0.8678643 :EIG00041: 1.1333179 1.1475238 1.1559195 1.3369258 1.3369258 :EIG00046: 1.3716711 1.4052673 1.4335895 1.4335895 1.4612358 :EIG00051: 1.5464105 1.5464105 1.6408926 1.6982296 1.7050334 :EIG00056: 1.7050334 1.7075403 1.7297796 1.7629135 1.8655075 :EIG00061: 1.9271884 1.9271884 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155584 0.210167 2.00000000 :BAN00023: 23 0.181091 0.224983 2.00000000 :BAN00024: 24 0.209208 0.290884 2.00000000 :BAN00025: 25 0.238338 0.290884 2.00000000 :BAN00026: 26 0.238945 0.321601 2.00000000 :BAN00027: 27 0.264216 0.328932 2.00000000 :BAN00028: 28 0.272644 0.370340 1.96143171 :BAN00029: 29 0.313737 0.400072 1.89409324 :BAN00030: 30 0.314680 0.413365 1.81852733 :BAN00031: 31 0.345317 0.470982 0.21108397 :BAN00032: 32 0.345884 0.484414 0.11486375 :BAN00033: 33 0.419922 0.591106 0.00000000 :BAN00034: 34 0.420043 0.591106 0.00000000 :BAN00035: 35 0.678102 0.857310 0.00000000 :BAN00036: 36 0.679439 0.877118 0.00000000 :BAN00037: 37 0.699191 0.914468 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2623 0.0328 2.1654 4.3544 0.0000 1.3584 1.1953 1.2966 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4576 0.1814 6.2025 0.3006 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.375488 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7549 9.9766 0.0152 0.6051 1.1498 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7403 0.1768 0.0544 0.2594 0.0150 0.2916 :VZZ002: EFG INSIDE SPHERE 2 = -8.483155 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.110529864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422687884 Ry :2S 001: 2S -59.347011377 Ry :2PP001: 2P* -51.049152988 Ry :2P 001: 2P -50.131737256 Ry :3S 001: 3S -6.018010573 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.904 0.000 0.000 -857.904 :1S 002: 1S -2322.268129734 Ry :2S 002: 2S -355.324375395 Ry :2PP002: 2P* -332.849522377 Ry :2P 002: 2P -312.674582405 Ry :3S 002: 3S -70.068610978 Ry :3PP002: 3P* -60.830752661 Ry :3P 002: 3P -57.070443653 Ry :3DD002: 3D* -40.782313528 Ry :3D 002: 3D -39.996030753 Ry :4S 002: 4S -11.267982759 Ry :4PP002: 4P* -8.094218622 Ry :4P 002: 4P -7.380779041 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858549 0.000000 14883.111521 14888.970071 :RTO002: 2 114.695299 0.000000 226135.408786 226250.104084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3986802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4082520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014485 :DIS : CHARGE DISTANCE ( 0.0024197 for atom 1 spin 1) 0.0019341 :BIG check (qbig,qrms,qtot) 0.807D-03 0.141D-02 0.193D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37608 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004598 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.8228 Expected 0.1330 Next 0.1376 All 0.8427 :INFO : Bounds 0.671D-01 0.200D+00 0.727D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 0.823 PRED 0.133 NEXT 0.138 :INFO : DMIXM and Projections 0.671D-01 0.138D+00 :DIRP : |BROYD|= 0.688D-03 |PRATT|= 0.337D-03 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.186D-02 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4080900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.856 0.000 0.000 -48.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.856000000 partial forces ------- FeTe.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.28442 *10**21 V / m**2 V20 TOT/SRF= -0.24631 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14221 0.00000 0.00000 0.14221 0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.14221 0.00000 0.00000 0.00000 -0.28442 0.00000 0.00000 -0.28442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.41574 *10**21 V / m**2 V20 TOT/SRF= -7.28824 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20787 0.00000 0.00000 4.20787 0.00000 0.00000 0.00000 4.20787 0.00000 0.00000 4.20787 0.00000 0.00000 0.00000 -8.41574 0.00000 0.00000 -8.41574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.199 0.000 0.000 811.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398124E-03 :DEN : DENSITY INTEGRALS = -12808.987189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48962 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48962 -0.73371 v5,v5c,v5x 0.12998 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68541 0.00000 -0.68541 v5,v5c,v5x -0.68541 0.00000 -0.68541 :VZERX:v0,v0c,v0x 0.01102 0.71254 -0.70152 v5,v5c,v5x 0.01102 0.71254 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5296046 -3.5296046 -3.5223717 -3.5223717 -3.5209911 :EIG00006: -3.5193901 -2.2575650 -2.2575396 -2.2563267 -2.2562374 :EIG00011: -2.2560876 -2.2560876 -2.2558431 -2.2558431 -2.2547374 :EIG00016: -2.2546954 -0.4891055 -0.3860882 0.0059058 0.1517734 :EIG00021: 0.1870823 0.1870823 0.2041606 0.2760830 0.2760830 :EIG00026: 0.2850442 0.3163928 0.3703800 0.3890435 0.3890435 :EIG00031: 0.4139923 0.4576907 0.5911105 0.5911105 0.6901459 :EIG00036: 0.7930630 0.7965235 0.8607679 0.8607679 0.8678699 :EIG00041: 1.1333174 1.1475226 1.1559231 1.3369332 1.3369332 :EIG00046: 1.3716590 1.4052591 1.4335782 1.4335782 1.4612348 :EIG00051: 1.5464029 1.5464029 1.6408658 1.6982240 1.7050265 :EIG00056: 1.7050265 1.7075464 1.7297796 1.7628938 1.8655058 :EIG00061: 1.9271957 1.9271957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155592 0.210177 2.00000000 :BAN00023: 23 0.181106 0.224984 2.00000000 :BAN00024: 24 0.209218 0.290915 2.00000000 :BAN00025: 25 0.238386 0.290915 2.00000000 :BAN00026: 26 0.238992 0.321659 2.00000000 :BAN00027: 27 0.264260 0.328965 2.00000000 :BAN00028: 28 0.272691 0.370389 1.96147647 :BAN00029: 29 0.313793 0.400099 1.89399756 :BAN00030: 30 0.314733 0.413390 1.81849801 :BAN00031: 31 0.345377 0.471003 0.21111036 :BAN00032: 32 0.345944 0.484430 0.11491759 :BAN00033: 33 0.419967 0.591110 0.00000000 :BAN00034: 34 0.420087 0.591110 0.00000000 :BAN00035: 35 0.678104 0.857308 0.00000000 :BAN00036: 36 0.679441 0.877117 0.00000000 :BAN00037: 37 0.699201 0.914474 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2619 0.0328 2.1654 4.3544 0.0000 1.3583 1.1953 1.2966 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4882 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4576 0.1815 6.2021 0.3007 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.368425 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6051 1.1499 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7405 0.1768 0.0544 0.2595 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.480694 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.109694518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422685416 Ry :2S 001: 2S -59.346981307 Ry :2PP001: 2P* -51.049126607 Ry :2P 001: 2P -50.131710539 Ry :3S 001: 3S -6.017950769 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.483 0.000 0.000 -859.483 :1S 002: 1S -2322.268101804 Ry :2S 002: 2S -355.324359960 Ry :2PP002: 2P* -332.849504173 Ry :2P 002: 2P -312.674565012 Ry :3S 002: 3S -70.068619125 Ry :3PP002: 3P* -60.830759851 Ry :3P 002: 3P -57.070451705 Ry :3DD002: 3D* -40.782318892 Ry :3D 002: 3D -39.996036442 Ry :4S 002: 4S -11.268007505 Ry :4PP002: 4P* -8.094243865 Ry :4P 002: 4P -7.380804773 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858202 0.000000 14883.112478 14888.970680 :RTO002: 2 114.696316 0.000000 226135.406799 226250.103115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3990903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4080900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011931 :DIS : CHARGE DISTANCE ( 0.0020277 for atom 1 spin 1) 0.0016104 :BIG check (qbig,qrms,qtot) 0.676D-03 0.118D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0001617 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003862 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.8348 Expected 0.1376 Next 0.0810 All 0.8395 :INFO : Bounds 0.799D-01 0.200D+00 0.123D+01 0.799D-01 :DIRM : MEMORY 8/8 RESCALE 4.204 RED 0.835 PRED 0.138 NEXT 0.081 :INFO : DMIXM and Projections 0.799D-01 0.810D-01 :DIRP : |BROYD|= 0.421D-03 |PRATT|= 0.338D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.186D-02 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4079095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.284 0.000 0.000 -48.284 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.284 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.284000000 partial forces ------- FeTe.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.27074 *10**21 V / m**2 V20 TOT/SRF= -0.23447 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13537 0.00000 0.00000 0.13537 0.00000 0.00000 0.00000 0.13537 0.00000 0.00000 0.13537 0.00000 0.00000 0.00000 -0.27074 0.00000 0.00000 -0.27074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.42624 *10**21 V / m**2 V20 TOT/SRF= -7.29734 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21312 0.00000 0.00000 4.21312 0.00000 0.00000 0.00000 4.21312 0.00000 0.00000 4.21312 0.00000 0.00000 0.00000 -8.42624 0.00000 0.00000 -8.42624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.579 0.000 0.000 811.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399205E-03 :DEN : DENSITY INTEGRALS = -12808.999011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48959 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22329 -0.48959 -0.73371 v5,v5c,v5x 0.12999 0.64138 -0.51139 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01103 0.71253 -0.70151 v5,v5c,v5x 0.01103 0.71253 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5295525 -3.5295525 -3.5223192 -3.5223192 -3.5209756 :EIG00006: -3.5193745 -2.2575036 -2.2574782 -2.2562653 -2.2561761 :EIG00011: -2.2560235 -2.2560235 -2.2557790 -2.2557790 -2.2546724 :EIG00016: -2.2546304 -0.4890923 -0.3860726 0.0059181 0.1518044 :EIG00021: 0.1871011 0.1871011 0.2042024 0.2761000 0.2761000 :EIG00026: 0.2850606 0.3164091 0.3704301 0.3890625 0.3890625 :EIG00031: 0.4140448 0.4577063 0.5911286 0.5911286 0.6901527 :EIG00036: 0.7930740 0.7965323 0.8607792 0.8607792 0.8678709 :EIG00041: 1.1333220 1.1475281 1.1559360 1.3369378 1.3369378 :EIG00046: 1.3716786 1.4052708 1.4335892 1.4335892 1.4612419 :EIG00051: 1.5464160 1.5464160 1.6408486 1.6982311 1.7050295 :EIG00056: 1.7050295 1.7075531 1.7297975 1.7628827 1.8655122 :EIG00061: 1.9272061 1.9272061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155610 0.210199 2.00000000 :BAN00023: 23 0.181120 0.224998 2.00000000 :BAN00024: 24 0.209236 0.290935 2.00000000 :BAN00025: 25 0.238412 0.290935 2.00000000 :BAN00026: 26 0.239018 0.321679 2.00000000 :BAN00027: 27 0.264288 0.328983 2.00000000 :BAN00028: 28 0.272713 0.370439 1.96150342 :BAN00029: 29 0.313823 0.400117 1.89377778 :BAN00030: 30 0.314769 0.413406 1.81852054 :BAN00031: 31 0.345403 0.471024 0.21123906 :BAN00032: 32 0.345969 0.484450 0.11495919 :BAN00033: 33 0.419997 0.591129 0.00000000 :BAN00034: 34 0.420117 0.591129 0.00000000 :BAN00035: 35 0.678109 0.857321 0.00000000 :BAN00036: 36 0.679445 0.877129 0.00000000 :BAN00037: 37 0.699219 0.914483 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86471 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2618 0.0328 2.1654 4.3544 0.0000 1.3583 1.1951 1.2965 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4881 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4577 0.1815 6.2020 0.3007 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.378303 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6051 1.1500 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7405 0.1768 0.0544 0.2595 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.479123 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107349932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422636889 Ry :2S 001: 2S -59.346927130 Ry :2PP001: 2P* -51.049072761 Ry :2P 001: 2P -50.131656667 Ry :3S 001: 3S -6.017908901 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.673 0.000 0.000 -859.673 :1S 002: 1S -2322.267949393 Ry :2S 002: 2S -355.324219237 Ry :2PP002: 2P* -332.849360940 Ry :2P 002: 2P -312.674422526 Ry :3S 002: 3S -70.068503582 Ry :3PP002: 3P* -60.830643213 Ry :3P 002: 3P -57.070336262 Ry :3DD002: 3D* -40.782200155 Ry :3D 002: 3D -39.995918111 Ry :4S 002: 4S -11.267930987 Ry :4PP002: 4P* -8.094169855 Ry :4P 002: 4P -7.380732792 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858267 0.000000 14883.112180 14888.970447 :RTO002: 2 114.694590 0.000000 226135.402953 226250.097544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2736921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4079095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011998 :DIS : CHARGE DISTANCE ( 0.0018910 for atom 1 spin 1) 0.0015454 :BIG check (qbig,qrms,qtot) 0.630D-03 0.112D-02 0.155D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37612 DISTAN 0.0001624 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003653 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9756 Expected 0.0810 Next 0.0754 All 0.9480 :INFO : Bounds 0.843D-01 0.200D+00 0.133D+01 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.976 PRED 0.081 NEXT 0.075 :INFO : DMIXM and Projections 0.843D-01 0.754D-01 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.362D-03 ANGLE= 115.5 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.186D-02 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4079038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.094 0.000 0.000 -48.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.094 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.094000000 partial forces ------- FeTe.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.27446 *10**21 V / m**2 V20 TOT/SRF= -0.23769 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13723 0.00000 0.00000 0.13723 0.00000 0.00000 0.00000 0.13723 0.00000 0.00000 0.13723 0.00000 0.00000 0.00000 -0.27446 0.00000 0.00000 -0.27446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43581 *10**21 V / m**2 V20 TOT/SRF= -7.30563 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21791 0.00000 0.00000 4.21791 0.00000 0.00000 0.00000 4.21791 0.00000 0.00000 4.21791 0.00000 0.00000 0.00000 -8.43581 0.00000 0.00000 -8.43581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.472 0.000 0.000 811.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397665E-03 :DEN : DENSITY INTEGRALS = -12808.998966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48959 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22330 -0.48959 -0.73371 v5,v5c,v5x 0.13000 0.64140 -0.51140 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01103 0.71254 -0.70151 v5,v5c,v5x 0.01103 0.71254 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5295536 -3.5295536 -3.5223203 -3.5223203 -3.5209931 :EIG00006: -3.5193920 -2.2574986 -2.2574733 -2.2562599 -2.2561707 :EIG00011: -2.2560166 -2.2560166 -2.2557721 -2.2557721 -2.2546649 :EIG00016: -2.2546229 -0.4890902 -0.3860700 0.0059186 0.1518041 :EIG00021: 0.1870942 0.1870942 0.2042019 0.2760962 0.2760962 :EIG00026: 0.2850501 0.3163961 0.3704295 0.3890568 0.3890568 :EIG00031: 0.4140460 0.4577097 0.5911277 0.5911277 0.6901537 :EIG00036: 0.7930764 0.7965288 0.8607795 0.8607795 0.8678666 :EIG00041: 1.1333223 1.1475291 1.1559356 1.3369355 1.3369355 :EIG00046: 1.3716822 1.4052719 1.4335912 1.4335912 1.4612400 :EIG00051: 1.5464184 1.5464184 1.6408549 1.6982317 1.7050297 :EIG00056: 1.7050297 1.7075510 1.7297993 1.7628876 1.8655131 :EIG00061: 1.9272050 1.9272050 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155611 0.210200 2.00000000 :BAN00023: 23 0.181117 0.224998 2.00000000 :BAN00024: 24 0.209235 0.290929 2.00000000 :BAN00025: 25 0.238406 0.290929 2.00000000 :BAN00026: 26 0.239012 0.321667 2.00000000 :BAN00027: 27 0.264284 0.328977 2.00000000 :BAN00028: 28 0.272705 0.370439 1.96150080 :BAN00029: 29 0.313815 0.400112 1.89373777 :BAN00030: 30 0.314763 0.413402 1.81853163 :BAN00031: 31 0.345393 0.471021 0.21127237 :BAN00032: 32 0.345959 0.484448 0.11495742 :BAN00033: 33 0.419991 0.591128 0.00000000 :BAN00034: 34 0.420111 0.591128 0.00000000 :BAN00035: 35 0.678109 0.857322 0.00000000 :BAN00036: 36 0.679445 0.877130 0.00000000 :BAN00037: 37 0.699219 0.914482 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86471 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2618 0.0328 2.1654 4.3544 0.0000 1.3583 1.1951 1.2965 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4881 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4577 0.1815 6.2020 0.3007 0.0265 0.2236 :VZZ001: EFG INSIDE SPHERE 1 = -0.382995 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6051 1.1499 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7405 0.1768 0.0544 0.2595 0.0150 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.478953 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.107385748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422620702 Ry :2S 001: 2S -59.346921207 Ry :2PP001: 2P* -51.049065475 Ry :2P 001: 2P -50.131649503 Ry :3S 001: 3S -6.017915254 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.609 0.000 0.000 -859.609 :1S 002: 1S -2322.267965615 Ry :2S 002: 2S -355.324229741 Ry :2PP002: 2P* -332.849372709 Ry :2P 002: 2P -312.674433925 Ry :3S 002: 3S -70.068503623 Ry :3PP002: 3P* -60.830643675 Ry :3P 002: 3P -57.070336363 Ry :3DD002: 3D* -40.782201415 Ry :3D 002: 3D -39.995919231 Ry :4S 002: 4S -11.267925120 Ry :4PP002: 4P* -8.094163866 Ry :4P 002: 4P -7.380726664 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858353 0.000000 14883.112179 14888.970532 :RTO002: 2 114.694376 0.000000 226135.403985 226250.098360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4079038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012476 :DIS : CHARGE DISTANCE ( 0.0019388 for atom 1 spin 1) 0.0015932 :BIG check (qbig,qrms,qtot) 0.646D-03 0.115D-02 0.159D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0001703 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003775 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 1.0411 Expected 0.0754 Next 0.2013 All 1.0340 :INFO : Bounds 0.816D-01 0.200D+00 0.497D+00 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 4.646 RED 1.041 PRED 0.075 NEXT 0.201 :INFO : DMIXM and Projections 0.816D-01 0.201D+00 :DIRP : |BROYD|= 0.342D-02 |PRATT|= 0.402D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.187D-02 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.137 0.000 0.000 -48.137 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.137 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.137000000 partial forces ------- FeTe.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40862E+00 :EFG001: EFG = -0.26134 *10**21 V / m**2 V20 TOT/SRF= -0.22633 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13067 0.00000 0.00000 0.13067 0.00000 0.00000 0.00000 0.13067 0.00000 0.00000 0.13067 0.00000 0.00000 0.00000 -0.26134 0.00000 0.00000 -0.26134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.36142 *10**21 V / m**2 V20 TOT/SRF= -7.24120 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18071 0.00000 0.00000 4.18071 0.00000 0.00000 0.00000 4.18071 0.00000 0.00000 4.18071 0.00000 0.00000 0.00000 -8.36142 0.00000 0.00000 -8.36142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.808 0.000 0.000 808.808 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415434E-03 :DEN : DENSITY INTEGRALS = -12808.993787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22295 -0.48923 -0.73372 v5,v5c,v5x 0.12973 0.64103 -0.51129 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01103 0.71247 -0.70145 v5,v5c,v5x 0.01103 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293093 -3.5293093 -3.5220843 -3.5220843 -3.5205717 :EIG00006: -3.5189722 -2.2576739 -2.2576485 -2.2564391 -2.2563499 :EIG00011: -2.2562047 -2.2562047 -2.2559602 -2.2559602 -2.2548581 :EIG00016: -2.2548161 -0.4891301 -0.3861278 0.0059402 0.1519708 :EIG00021: 0.1873195 0.1873195 0.2044308 0.2762275 0.2762275 :EIG00026: 0.2853194 0.3167306 0.3706700 0.3892344 0.3892344 :EIG00031: 0.4142637 0.4576293 0.5911484 0.5911484 0.6901662 :EIG00036: 0.7931096 0.7965999 0.8608130 0.8608130 0.8679207 :EIG00041: 1.1333298 1.1475140 1.1559271 1.3370151 1.3370151 :EIG00046: 1.3715762 1.4052101 1.4335129 1.4335129 1.4612684 :EIG00051: 1.5463752 1.5463752 1.6407477 1.6981908 1.7050044 :EIG00056: 1.7050044 1.7076294 1.7297888 1.7628504 1.8655264 :EIG00061: 1.9272353 1.9272353 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210242 2.00000000 :BAN00023: 23 0.181214 0.225024 2.00000000 :BAN00024: 24 0.209278 0.291128 2.00000000 :BAN00025: 25 0.238668 0.291128 2.00000000 :BAN00026: 26 0.239273 0.322001 2.00000000 :BAN00027: 27 0.264535 0.329145 2.00000000 :BAN00028: 28 0.272981 0.370679 1.96173975 :BAN00029: 29 0.314125 0.400272 1.89344309 :BAN00030: 30 0.315050 0.413554 1.81830218 :BAN00031: 31 0.345726 0.471124 0.21131263 :BAN00032: 32 0.346291 0.484526 0.11520235 :BAN00033: 33 0.420217 0.591148 0.00000000 :BAN00034: 34 0.420335 0.591148 0.00000000 :BAN00035: 35 0.678129 0.857307 0.00000000 :BAN00036: 36 0.679463 0.877125 0.00000000 :BAN00037: 37 0.699253 0.914542 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2598 0.0328 2.1654 4.3543 0.0000 1.3577 1.1951 1.2967 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1295 0.4576 0.1816 6.2000 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.328853 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7417 0.1769 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.466932 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.103584671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9124720247 = 26.1780088571 sum_i Sigma_oo(i)*n(i)/2= 81.9388892077 *n/2= 81.9299679153 :EORB -0.737558356666 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422649894 Ry :2S 001: 2S -59.346815051 Ry :2PP001: 2P* -51.048978233 Ry :2P 001: 2P -50.131560542 Ry :3S 001: 3S -6.017614493 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.646 0.000 0.000 -857.646 :1S 002: 1S -2322.268044102 Ry :2S 002: 2S -355.324339998 Ry :2PP002: 2P* -332.849475591 Ry :2P 002: 2P -312.674538940 Ry :3S 002: 3S -70.068674264 Ry :3PP002: 3P* -60.830811953 Ry :3P 002: 3P -57.070506530 Ry :3DD002: 3D* -40.782365069 Ry :3D 002: 3D -39.996083653 Ry :4S 002: 4S -11.268115791 Ry :4PP002: 4P* -8.094353926 Ry :4P 002: 4P -7.380916526 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855944 0.000000 14883.115711 14888.971655 :RTO002: 2 114.698939 0.000000 226135.400176 226250.099115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001429 :DIS : CHARGE DISTANCE ( 0.0017526 for atom 1 spin 1) 0.0009478 :BIG check (qbig,qrms,qtot) 0.584D-03 0.879D-03 0.948D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37534 DISTAN 0.0000907 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003141 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.6985 Expected 0.2013 Next 0.2671 All 0.8203 :INFO : Bounds 0.994D-01 0.200D+00 0.374D+00 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 0.699 PRED 0.201 NEXT 0.267 :INFO : DMIXM and Projections 0.994D-01 0.267D+00 :DIRP : |BROYD|= 0.895D-03 |PRATT|= 0.266D-03 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.187D-02 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.838 0.000 0.000 -48.838 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.838 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.838000000 partial forces ------- FeTe.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.26468 *10**21 V / m**2 V20 TOT/SRF= -0.22922 0.01004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13234 0.00000 0.00000 0.13234 0.00000 0.00000 0.00000 0.13234 0.00000 0.00000 0.13234 0.00000 0.00000 0.00000 -0.26468 0.00000 0.00000 -0.26468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.36953 *10**21 V / m**2 V20 TOT/SRF= -7.24823 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18477 0.00000 0.00000 4.18477 0.00000 0.00000 0.00000 4.18477 0.00000 0.00000 4.18477 0.00000 0.00000 0.00000 -8.36953 0.00000 0.00000 -8.36953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.924 0.000 0.000 815.924 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415946E-03 :DEN : DENSITY INTEGRALS = -12808.994904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48920 0.64107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22294 -0.48920 -0.73373 v5,v5c,v5x 0.12977 0.64107 -0.51130 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70145 v5,v5c,v5x 0.01102 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292846 -3.5292846 -3.5220593 -3.5220593 -3.5205674 :EIG00006: -3.5189677 -2.2576877 -2.2576623 -2.2564522 -2.2563629 :EIG00011: -2.2562198 -2.2562198 -2.2559754 -2.2559754 -2.2548743 :EIG00016: -2.2548323 -0.4891514 -0.3861523 0.0059345 0.1519690 :EIG00021: 0.1873104 0.1873104 0.2044395 0.2762160 0.2762160 :EIG00026: 0.2853217 0.3167297 0.3706889 0.3892336 0.3892336 :EIG00031: 0.4142864 0.4576370 0.5911465 0.5911465 0.6901409 :EIG00036: 0.7930967 0.7965985 0.8608050 0.8608050 0.8679057 :EIG00041: 1.1333259 1.1475172 1.1559340 1.3369951 1.3369951 :EIG00046: 1.3715838 1.4052102 1.4335129 1.4335129 1.4612458 :EIG00051: 1.5463711 1.5463711 1.6407394 1.6981901 1.7049947 :EIG00056: 1.7049947 1.7076068 1.7297892 1.7628262 1.8655149 :EIG00061: 1.9272362 1.9272362 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155652 0.210246 2.00000000 :BAN00023: 23 0.181204 0.225010 2.00000000 :BAN00024: 24 0.209280 0.291118 2.00000000 :BAN00025: 25 0.238674 0.291118 2.00000000 :BAN00026: 26 0.239276 0.322001 2.00000000 :BAN00027: 27 0.264534 0.329152 2.00000000 :BAN00028: 28 0.272980 0.370698 1.96175166 :BAN00029: 29 0.314130 0.400268 1.89332247 :BAN00030: 30 0.315058 0.413545 1.81832559 :BAN00031: 31 0.345731 0.471127 0.21136575 :BAN00032: 32 0.346296 0.484529 0.11523452 :BAN00033: 33 0.420230 0.591146 0.00000000 :BAN00034: 34 0.420348 0.591146 0.00000000 :BAN00035: 35 0.678126 0.857306 0.00000000 :BAN00036: 36 0.679460 0.877120 0.00000000 :BAN00037: 37 0.699258 0.914528 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271010 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5196 6.2589 0.0329 2.1655 4.3541 0.0000 1.3583 1.1939 1.2997 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4576 0.1817 6.1991 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.277202 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7427 0.1771 0.0543 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.404559 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100403945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422587307 Ry :2S 001: 2S -59.346763196 Ry :2PP001: 2P* -51.048924713 Ry :2P 001: 2P -50.131507169 Ry :3S 001: 3S -6.017594522 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.957 0.000 0.000 -862.957 :1S 002: 1S -2322.268021910 Ry :2S 002: 2S -355.324325519 Ry :2PP002: 2P* -332.849459494 Ry :2P 002: 2P -312.674523322 Ry :3S 002: 3S -70.068673720 Ry :3PP002: 3P* -60.830810830 Ry :3P 002: 3P -57.070505973 Ry :3DD002: 3D* -40.782362875 Ry :3D 002: 3D -39.996081661 Ry :4S 002: 4S -11.268128306 Ry :4PP002: 4P* -8.094366869 Ry :4P 002: 4P -7.380929873 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855680 0.000000 14883.116648 14888.972328 :RTO002: 2 114.706290 0.000000 226135.399353 226250.105643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010181 :DIS : CHARGE DISTANCE ( 0.0023512 for atom 1 spin 1) 0.0016847 :BIG check (qbig,qrms,qtot) 0.784D-03 0.128D-02 0.168D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37556 DISTAN 0.0001912 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004197 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 1.7648 Expected 0.2671 Next 0.2050 All 1.3561 :INFO : Bounds 0.733D-01 0.200D+00 0.488D+00 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 4.736 RED 1.765 PRED 0.267 NEXT 0.205 :INFO : DMIXM and Projections 0.733D-01 0.205D+00 :DIRP : |BROYD|= 0.778D-03 |PRATT|= 0.413D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.187D-02 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.033 0.000 0.000 -47.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.033 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.033000000 partial forces ------- FeTe.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25760 *10**21 V / m**2 V20 TOT/SRF= -0.22309 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12880 0.00000 0.00000 0.12880 0.00000 0.00000 0.00000 0.12880 0.00000 0.00000 0.12880 0.00000 0.00000 0.00000 -0.25760 0.00000 0.00000 -0.25760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.38654 *10**21 V / m**2 V20 TOT/SRF= -7.26295 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19327 0.00000 0.00000 4.19327 0.00000 0.00000 0.00000 4.19327 0.00000 0.00000 4.19327 0.00000 0.00000 0.00000 -8.38654 0.00000 0.00000 -8.38654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.025 0.000 0.000 821.025 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454306E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415185E-03 :DEN : DENSITY INTEGRALS = -12809.003603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48923 -0.73373 v5,v5c,v5x 0.12984 0.64115 -0.51130 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70145 v5,v5c,v5x 0.01102 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292756 -3.5292756 -3.5220500 -3.5220500 -3.5206116 :EIG00006: -3.5190119 -2.2576312 -2.2576058 -2.2563950 -2.2563057 :EIG00011: -2.2561619 -2.2561619 -2.2559175 -2.2559175 -2.2548162 :EIG00016: -2.2547743 -0.4891507 -0.3861496 0.0059347 0.1519602 :EIG00021: 0.1872853 0.1872853 0.2044344 0.2762013 0.2762013 :EIG00026: 0.2852973 0.3166945 0.3706932 0.3892205 0.3892205 :EIG00031: 0.4142974 0.4576624 0.5911544 0.5911544 0.6901264 :EIG00036: 0.7930871 0.7965950 0.8608016 0.8608016 0.8678922 :EIG00041: 1.1333241 1.1475241 1.1559496 1.3369743 1.3369743 :EIG00046: 1.3716168 1.4052275 1.4335320 1.4335320 1.4612336 :EIG00051: 1.5463821 1.5463821 1.6407335 1.6982013 1.7049944 :EIG00056: 1.7049944 1.7075854 1.7298017 1.7628036 1.8655083 :EIG00061: 1.9272396 1.9272396 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155652 0.210256 2.00000000 :BAN00023: 23 0.181194 0.225006 2.00000000 :BAN00024: 24 0.209287 0.291096 2.00000000 :BAN00025: 25 0.238654 0.291096 2.00000000 :BAN00026: 26 0.239257 0.321968 2.00000000 :BAN00027: 27 0.264514 0.329145 2.00000000 :BAN00028: 28 0.272953 0.370702 1.96173903 :BAN00029: 29 0.314107 0.400255 1.89318989 :BAN00030: 30 0.315042 0.413528 1.81838241 :BAN00031: 31 0.345703 0.471128 0.21144670 :BAN00032: 32 0.346269 0.484533 0.11524197 :BAN00033: 33 0.420224 0.591154 0.00000000 :BAN00034: 34 0.420343 0.591154 0.00000000 :BAN00035: 35 0.678122 0.857315 0.00000000 :BAN00036: 36 0.679456 0.877125 0.00000000 :BAN00037: 37 0.699268 0.914516 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2590 0.0329 2.1656 4.3541 0.0000 1.3584 1.1938 1.2996 2.4072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4576 0.1817 6.1992 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.292177 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7571 9.9766 0.0152 0.6056 1.1514 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7425 0.1771 0.0543 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.404807 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099636538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422544817 Ry :2S 001: 2S -59.346728954 Ry :2PP001: 2P* -51.048888806 Ry :2P 001: 2P -50.131471415 Ry :3S 001: 3S -6.017600522 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 866.673 0.000 0.000 -866.673 :1S 002: 1S -2322.267891131 Ry :2S 002: 2S -355.324205133 Ry :2PP002: 2P* -332.849336987 Ry :2P 002: 2P -312.674401452 Ry :3S 002: 3S -70.068573703 Ry :3PP002: 3P* -60.830709921 Ry :3P 002: 3P -57.070406045 Ry :3DD002: 3D* -40.782260321 Ry :3D 002: 3D -39.995979437 Ry :4S 002: 4S -11.268060089 Ry :4PP002: 4P* -8.094300611 Ry :4P 002: 4P -7.380865209 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856165 0.000000 14883.116748 14888.972913 :RTO002: 2 114.705410 0.000000 226135.396595 226250.102005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008657 :DIS : CHARGE DISTANCE ( 0.0021890 for atom 1 spin 1) 0.0015274 :BIG check (qbig,qrms,qtot) 0.730D-03 0.118D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37585 DISTAN 0.0001735 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003911 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9197 Expected 0.2050 Next 0.1666 All 0.9306 :INFO : Bounds 0.788D-01 0.200D+00 0.600D+00 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 4.739 RED 0.920 PRED 0.205 NEXT 0.167 :INFO : DMIXM and Projections 0.788D-01 0.167D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.403D-03 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.187D-02 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.648 0.000 0.000 -45.648 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.648000000 partial forces ------- FeTe.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40861E+00 :EFG001: EFG = -0.26318 *10**21 V / m**2 V20 TOT/SRF= -0.22792 0.01008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13159 0.00000 0.00000 0.13159 0.00000 0.00000 0.00000 0.13159 0.00000 0.00000 0.13159 0.00000 0.00000 0.00000 -0.26318 0.00000 0.00000 -0.26318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.37824 *10**21 V / m**2 V20 TOT/SRF= -7.25577 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18912 0.00000 0.00000 4.18912 0.00000 0.00000 0.00000 4.18912 0.00000 0.00000 4.18912 0.00000 0.00000 0.00000 -8.37824 0.00000 0.00000 -8.37824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.195 0.000 0.000 810.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4414429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4414429E-03 :DEN : DENSITY INTEGRALS = -12808.997290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48921 0.64105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22294 -0.48921 -0.73373 v5,v5c,v5x 0.12974 0.64105 -0.51130 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71248 -0.70145 v5,v5c,v5x 0.01102 0.71248 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292979 -3.5292979 -3.5220729 -3.5220729 -3.5205888 :EIG00006: -3.5189893 -2.2576538 -2.2576284 -2.2564184 -2.2563292 :EIG00011: -2.2561806 -2.2561806 -2.2559361 -2.2559361 -2.2548327 :EIG00016: -2.2547907 -0.4891275 -0.3861248 0.0059448 0.1519789 :EIG00021: 0.1873144 0.1873144 0.2044403 0.2762251 0.2762251 :EIG00026: 0.2853109 0.3167185 0.3706825 0.3892314 0.3892314 :EIG00031: 0.4142773 0.4576387 0.5911494 0.5911494 0.6901668 :EIG00036: 0.7931140 0.7965965 0.8608164 0.8608164 0.8679128 :EIG00041: 1.1333315 1.1475174 1.1559291 1.3370122 1.3370122 :EIG00046: 1.3715858 1.4052121 1.4335161 1.4335161 1.4612645 :EIG00051: 1.5463806 1.5463806 1.6407517 1.6981916 1.7050038 :EIG00056: 1.7050038 1.7076272 1.7297937 1.7628542 1.8655297 :EIG00061: 1.9272361 1.9272361 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155663 0.210249 2.00000000 :BAN00023: 23 0.181211 0.225024 2.00000000 :BAN00024: 24 0.209281 0.291124 2.00000000 :BAN00025: 25 0.238670 0.291124 2.00000000 :BAN00026: 26 0.239272 0.321991 2.00000000 :BAN00027: 27 0.264537 0.329143 2.00000000 :BAN00028: 28 0.272977 0.370692 1.96174346 :BAN00029: 29 0.314124 0.400269 1.89332870 :BAN00030: 30 0.315053 0.413551 1.81832634 :BAN00031: 31 0.345720 0.471125 0.21139080 :BAN00032: 32 0.346285 0.484528 0.11521071 :BAN00033: 33 0.420217 0.591149 0.00000000 :BAN00034: 34 0.420336 0.591149 0.00000000 :BAN00035: 35 0.678130 0.857311 0.00000000 :BAN00036: 36 0.679464 0.877130 0.00000000 :BAN00037: 37 0.699258 0.914542 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5196 6.2590 0.0329 2.1655 4.3541 0.0000 1.3583 1.1939 1.2997 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.279774 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028121 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7571 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7426 0.1771 0.0543 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.404694 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099682365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422612152 Ry :2S 001: 2S -59.346794064 Ry :2PP001: 2P* -51.048955023 Ry :2P 001: 2P -50.131537530 Ry :3S 001: 3S -6.017612100 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.700 0.000 0.000 -858.700 :1S 002: 1S -2322.268010998 Ry :2S 002: 2S -355.324304296 Ry :2PP002: 2P* -332.849440428 Ry :2P 002: 2P -312.674503622 Ry :3S 002: 3S -70.068636720 Ry :3PP002: 3P* -60.830774449 Ry :3P 002: 3P -57.070469110 Ry :3DD002: 3D* -40.782327584 Ry :3D 002: 3D -39.996046176 Ry :4S 002: 4S -11.268088176 Ry :4PP002: 4P* -8.094327204 Ry :4P 002: 4P -7.380890487 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855590 0.000000 14883.115746 14888.971336 :RTO002: 2 114.704369 0.000000 226135.399750 226250.104119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009107 :DIS : CHARGE DISTANCE ( 0.0024317 for atom 1 spin 1) 0.0016712 :BIG check (qbig,qrms,qtot) 0.811D-03 0.130D-02 0.167D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37557 DISTAN 0.0001781 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004378 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0742 Expected 0.1666 Next 0.1377 All 1.1152 :INFO : Bounds 0.706D-01 0.200D+00 0.726D+00 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 4.763 RED 1.074 PRED 0.167 NEXT 0.138 :INFO : DMIXM and Projections 0.706D-01 0.138D+00 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.373D-03 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.187D-02 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.505 0.000 0.000 -48.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.505000000 partial forces ------- FeTe.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40864E+00 :EFG001: EFG = -0.26181 *10**21 V / m**2 V20 TOT/SRF= -0.22673 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13090 0.00000 0.00000 0.13090 0.00000 0.00000 0.00000 0.13090 0.00000 0.00000 0.13090 0.00000 0.00000 0.00000 -0.26181 0.00000 0.00000 -0.26181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.38334 *10**21 V / m**2 V20 TOT/SRF= -7.26018 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19167 0.00000 0.00000 4.19167 0.00000 0.00000 0.00000 4.19167 0.00000 0.00000 4.19167 0.00000 0.00000 0.00000 -8.38334 0.00000 0.00000 -8.38334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.347 0.000 0.000 808.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4415167E-03 :DEN : DENSITY INTEGRALS = -12808.997688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22292 -0.48919 -0.73373 v5,v5c,v5x 0.12972 0.64101 -0.51130 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70145 v5,v5c,v5x 0.01102 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293012 -3.5293012 -3.5220764 -3.5220764 -3.5205876 :EIG00006: -3.5189881 -2.2576468 -2.2576214 -2.2564115 -2.2563224 :EIG00011: -2.2561701 -2.2561701 -2.2559256 -2.2559256 -2.2548209 :EIG00016: -2.2547789 -0.4891198 -0.3861170 0.0059521 0.1519901 :EIG00021: 0.1873232 0.1873232 0.2044471 0.2762319 0.2762319 :EIG00026: 0.2853140 0.3167235 0.3706853 0.3892347 0.3892347 :EIG00031: 0.4142757 0.4576362 0.5911471 0.5911471 0.6901786 :EIG00036: 0.7931202 0.7965966 0.8608247 0.8608247 0.8679169 :EIG00041: 1.1333328 1.1475171 1.1559262 1.3370244 1.3370244 :EIG00046: 1.3715827 1.4052075 1.4335119 1.4335119 1.4612733 :EIG00051: 1.5463820 1.5463820 1.6407508 1.6981889 1.7050055 :EIG00056: 1.7050055 1.7076399 1.7297928 1.7628651 1.8655382 :EIG00061: 1.9272371 1.9272371 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155671 0.210251 2.00000000 :BAN00023: 23 0.181216 0.225028 2.00000000 :BAN00024: 24 0.209282 0.291132 2.00000000 :BAN00025: 25 0.238676 0.291132 2.00000000 :BAN00026: 26 0.239278 0.321997 2.00000000 :BAN00027: 27 0.264547 0.329143 2.00000000 :BAN00028: 28 0.272986 0.370695 1.96174616 :BAN00029: 29 0.314131 0.400274 1.89332601 :BAN00030: 30 0.315059 0.413557 1.81831967 :BAN00031: 31 0.345724 0.471126 0.21140502 :BAN00032: 32 0.346289 0.484528 0.11520314 :BAN00033: 33 0.420215 0.591147 0.00000000 :BAN00034: 34 0.420334 0.591147 0.00000000 :BAN00035: 35 0.678130 0.857312 0.00000000 :BAN00036: 36 0.679463 0.877133 0.00000000 :BAN00037: 37 0.699258 0.914550 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2590 0.0329 2.1655 4.3541 0.0000 1.3583 1.1939 1.2998 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.278631 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1494 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.403427 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099343692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422664825 Ry :2S 001: 2S -59.346834530 Ry :2PP001: 2P* -51.048997471 Ry :2P 001: 2P -50.131579796 Ry :3S 001: 3S -6.017615759 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.342 0.000 0.000 -857.342 :1S 002: 1S -2322.268002427 Ry :2S 002: 2S -355.324292053 Ry :2PP002: 2P* -332.849428863 Ry :2P 002: 2P -312.674491855 Ry :3S 002: 3S -70.068621068 Ry :3PP002: 3P* -60.830758920 Ry :3P 002: 3P -57.070453534 Ry :3DD002: 3D* -40.782312195 Ry :3D 002: 3D -39.996030758 Ry :4S 002: 4S -11.268076414 Ry :4PP002: 4P* -8.094315950 Ry :4P 002: 4P -7.380879607 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855373 0.000000 14883.115997 14888.971371 :RTO002: 2 114.703721 0.000000 226135.399441 226250.103162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009342 :DIS : CHARGE DISTANCE ( 0.0025697 for atom 1 spin 1) 0.0017519 :BIG check (qbig,qrms,qtot) 0.857D-03 0.137D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37556 DISTAN 0.0001839 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004632 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0453 Expected 0.1377 Next 0.1374 All 1.0571 :INFO : Bounds 0.668D-01 0.200D+00 0.728D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.795 RED 1.045 PRED 0.138 NEXT 0.137 :INFO : DMIXM and Projections 0.668D-01 0.137D+00 :DIRP : |BROYD|= 0.281D-03 |PRATT|= 0.367D-03 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.945D-03 |PRATT|= 0.187D-02 ANGLE= 138.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.995 0.000 0.000 -48.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.995000000 partial forces ------- FeTe.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.26200 *10**21 V / m**2 V20 TOT/SRF= -0.22690 0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13100 0.00000 0.00000 0.13100 0.00000 0.00000 0.00000 0.13100 0.00000 0.00000 0.13100 0.00000 0.00000 0.00000 -0.26200 0.00000 0.00000 -0.26200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.38236 *10**21 V / m**2 V20 TOT/SRF= -7.25934 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19118 0.00000 0.00000 4.19118 0.00000 0.00000 0.00000 4.19118 0.00000 0.00000 4.19118 0.00000 0.00000 0.00000 -8.38236 0.00000 0.00000 -8.38236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.322 0.000 0.000 810.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416427E-03 :DEN : DENSITY INTEGRALS = -12808.994047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22291 -0.48918 -0.73373 v5,v5c,v5x 0.12972 0.64101 -0.51130 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70145 v5,v5c,v5x 0.01102 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293162 -3.5293162 -3.5220824 -3.5220824 -3.5205872 :EIG00006: -3.5189857 -2.2576707 -2.2576454 -2.2564357 -2.2563465 :EIG00011: -2.2561947 -2.2561947 -2.2559502 -2.2559502 -2.2548459 :EIG00016: -2.2548039 -0.4891299 -0.3861297 0.0059492 0.1519825 :EIG00021: 0.1873182 0.1873182 0.2044371 0.2762248 0.2762248 :EIG00026: 0.2853123 0.3167220 0.3706734 0.3892300 0.3892300 :EIG00031: 0.4142615 0.4576317 0.5911380 0.5911380 0.6901708 :EIG00036: 0.7931103 0.7965944 0.8608223 0.8608223 0.8679150 :EIG00041: 1.1333287 1.1475162 1.1559251 1.3370226 1.3370226 :EIG00046: 1.3715775 1.4052017 1.4335062 1.4335062 1.4612680 :EIG00051: 1.5463754 1.5463754 1.6407468 1.6981859 1.7050019 :EIG00056: 1.7050019 1.7076354 1.7297855 1.7628586 1.8655345 :EIG00061: 1.9272362 1.9272362 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155666 0.210245 2.00000000 :BAN00023: 23 0.181210 0.225020 2.00000000 :BAN00024: 24 0.209277 0.291125 2.00000000 :BAN00025: 25 0.238671 0.291125 2.00000000 :BAN00026: 26 0.239273 0.321994 2.00000000 :BAN00027: 27 0.264542 0.329140 2.00000000 :BAN00028: 28 0.272982 0.370683 1.96174040 :BAN00029: 29 0.314125 0.400269 1.89338077 :BAN00030: 30 0.315052 0.413552 1.81831392 :BAN00031: 31 0.345720 0.471120 0.21137068 :BAN00032: 32 0.346285 0.484522 0.11519422 :BAN00033: 33 0.420209 0.591138 0.00000000 :BAN00034: 34 0.420327 0.591138 0.00000000 :BAN00035: 35 0.678125 0.857308 0.00000000 :BAN00036: 36 0.679458 0.877128 0.00000000 :BAN00037: 37 0.699254 0.914546 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2590 0.0329 2.1655 4.3540 0.0000 1.3583 1.1940 1.2998 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.275310 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1494 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.402909 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100100105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422724591 Ry :2S 001: 2S -59.346876518 Ry :2PP001: 2P* -51.049042024 Ry :2P 001: 2P -50.131624115 Ry :3S 001: 3S -6.017626916 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.832 0.000 0.000 -858.832 :1S 002: 1S -2322.268024742 Ry :2S 002: 2S -355.324316018 Ry :2PP002: 2P* -332.849452411 Ry :2P 002: 2P -312.674515522 Ry :3S 002: 3S -70.068648349 Ry :3PP002: 3P* -60.830786079 Ry :3P 002: 3P -57.070480772 Ry :3DD002: 3D* -40.782339098 Ry :3D 002: 3D -39.996057698 Ry :4S 002: 4S -11.268102619 Ry :4PP002: 4P* -8.094341879 Ry :4P 002: 4P -7.380905342 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855259 0.000000 14883.116805 14888.972064 :RTO002: 2 114.704665 0.000000 226135.399475 226250.104140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009964 :DIS : CHARGE DISTANCE ( 0.0014873 for atom 1 spin 1) 0.0012419 :BIG check (qbig,qrms,qtot) 0.496D-03 0.895D-03 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37551 DISTAN 0.0001931 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002735 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.8517 Expected 0.1374 Next 0.2011 All 0.6129 :INFO : Bounds 0.109D+00 0.200D+00 0.497D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.623 RED 0.852 PRED 0.137 NEXT 0.201 :INFO : DMIXM and Projections 0.109D+00 0.201D+00 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.606D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.187D-02 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.510 0.000 0.000 -48.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.510000000 partial forces ------- FeTe.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40866E+00 :EFG001: EFG = -0.26144 *10**21 V / m**2 V20 TOT/SRF= -0.22641 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13072 0.00000 0.00000 0.13072 0.00000 0.00000 0.00000 0.13072 0.00000 0.00000 0.13072 0.00000 0.00000 0.00000 -0.26144 0.00000 0.00000 -0.26144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.38701 *10**21 V / m**2 V20 TOT/SRF= -7.26336 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19350 0.00000 0.00000 4.19350 0.00000 0.00000 0.00000 4.19350 0.00000 0.00000 4.19350 0.00000 0.00000 0.00000 -8.38701 0.00000 0.00000 -8.38701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.897 0.000 0.000 806.897 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416136E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416136E-03 :DEN : DENSITY INTEGRALS = -12808.996568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22291 -0.48918 -0.73372 v5,v5c,v5x 0.12970 0.64099 -0.51129 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70144 v5,v5c,v5x 0.01102 0.71247 -0.70144 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293115 -3.5293115 -3.5220870 -3.5220870 -3.5205851 :EIG00006: -3.5189856 -2.2576415 -2.2576161 -2.2564066 -2.2563174 :EIG00011: -2.2561621 -2.2561621 -2.2559176 -2.2559176 -2.2548118 :EIG00016: -2.2547698 -0.4891128 -0.3861101 0.0059582 0.1519944 :EIG00021: 0.1873300 0.1873300 0.2044458 0.2762373 0.2762373 :EIG00026: 0.2853176 0.3167286 0.3706799 0.3892371 0.3892371 :EIG00031: 0.4142659 0.4576354 0.5911456 0.5911456 0.6901875 :EIG00036: 0.7931217 0.7965985 0.8608312 0.8608312 0.8679231 :EIG00041: 1.1333332 1.1475172 1.1559271 1.3370343 1.3370343 :EIG00046: 1.3715825 1.4052049 1.4335104 1.4335104 1.4612811 :EIG00051: 1.5463834 1.5463834 1.6407484 1.6981896 1.7050078 :EIG00056: 1.7050078 1.7076498 1.7297917 1.7628706 1.8655443 :EIG00061: 1.9272387 1.9272387 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155677 0.210252 2.00000000 :BAN00023: 23 0.181221 0.225033 2.00000000 :BAN00024: 24 0.209284 0.291138 2.00000000 :BAN00025: 25 0.238678 0.291138 2.00000000 :BAN00026: 26 0.239280 0.322001 2.00000000 :BAN00027: 27 0.264552 0.329145 2.00000000 :BAN00028: 28 0.272991 0.370689 1.96174175 :BAN00029: 29 0.314133 0.400277 1.89337623 :BAN00030: 30 0.315060 0.413563 1.81831150 :BAN00031: 31 0.345727 0.471126 0.21138118 :BAN00032: 32 0.346291 0.484528 0.11518934 :BAN00033: 33 0.420212 0.591146 0.00000000 :BAN00034: 34 0.420330 0.591146 0.00000000 :BAN00035: 35 0.678129 0.857314 0.00000000 :BAN00036: 36 0.679462 0.877136 0.00000000 :BAN00037: 37 0.699259 0.914556 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2591 0.0329 2.1655 4.3540 0.0000 1.3583 1.1940 1.2998 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.275166 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.402391 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099167716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422763156 Ry :2S 001: 2S -59.346898265 Ry :2PP001: 2P* -51.049066031 Ry :2P 001: 2P -50.131647920 Ry :3S 001: 3S -6.017623478 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.252 0.000 0.000 -856.252 :1S 002: 1S -2322.268011469 Ry :2S 002: 2S -355.324295206 Ry :2PP002: 2P* -332.849433199 Ry :2P 002: 2P -312.674495840 Ry :3S 002: 3S -70.068615658 Ry :3PP002: 3P* -60.830753853 Ry :3P 002: 3P -57.070448191 Ry :3DD002: 3D* -40.782307707 Ry :3D 002: 3D -39.996026162 Ry :4S 002: 4S -11.268068471 Ry :4PP002: 4P* -8.094308184 Ry :4P 002: 4P -7.380871935 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855192 0.000000 14883.116672 14888.971864 :RTO002: 2 114.703225 0.000000 226135.399923 226250.103148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009349 :DIS : CHARGE DISTANCE ( 0.0027403 for atom 1 spin 1) 0.0018376 :BIG check (qbig,qrms,qtot) 0.913D-03 0.145D-02 0.184D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37552 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004972 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.4619 Expected 0.2011 Next 0.1092 All 1.7486 :INFO : Bounds 0.624D-01 0.200D+00 0.916D+00 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.644 RED 1.462 PRED 0.201 NEXT 0.109 :INFO : DMIXM and Projections 0.624D-01 0.109D+00 :DIRP : |BROYD|= 0.437D-03 |PRATT|= 0.343D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.187D-02 ANGLE= 143.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.355 0.000 0.000 -49.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.355 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.355000000 partial forces ------- FeTe.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.25940 *10**21 V / m**2 V20 TOT/SRF= -0.22465 0.01009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12970 0.00000 0.00000 0.12970 0.00000 0.00000 0.00000 0.12970 0.00000 0.00000 0.12970 0.00000 0.00000 0.00000 -0.25940 0.00000 0.00000 -0.25940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.38701 *10**21 V / m**2 V20 TOT/SRF= -7.26336 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19351 0.00000 0.00000 4.19351 0.00000 0.00000 0.00000 4.19351 0.00000 0.00000 4.19351 0.00000 0.00000 0.00000 -8.38701 0.00000 0.00000 -8.38701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.375 0.000 0.000 808.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418317E-03 :DEN : DENSITY INTEGRALS = -12808.992942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22290 -0.48919 -0.73371 v5,v5c,v5x 0.12971 0.64099 -0.51128 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71246 -0.70143 v5,v5c,v5x 0.01102 0.71246 -0.70143 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293283 -3.5293283 -3.5220947 -3.5220947 -3.5205785 :EIG00006: -3.5189771 -2.2576516 -2.2576262 -2.2564171 -2.2563279 :EIG00011: -2.2561719 -2.2561719 -2.2559275 -2.2559275 -2.2548217 :EIG00016: -2.2547797 -0.4891169 -0.3861163 0.0059594 0.1519880 :EIG00021: 0.1873311 0.1873311 0.2044358 0.2762358 0.2762358 :EIG00026: 0.2853222 0.3167339 0.3706672 0.3892370 0.3892370 :EIG00031: 0.4142494 0.4576348 0.5911409 0.5911409 0.6901831 :EIG00036: 0.7931095 0.7966014 0.8608326 0.8608326 0.8679279 :EIG00041: 1.1333288 1.1475176 1.1559335 1.3370366 1.3370366 :EIG00046: 1.3715841 1.4052026 1.4335091 1.4335091 1.4612809 :EIG00051: 1.5463803 1.5463803 1.6407367 1.6981924 1.7050066 :EIG00056: 1.7050066 1.7076490 1.7297876 1.7628576 1.8655420 :EIG00061: 1.9272418 1.9272418 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155675 0.210250 2.00000000 :BAN00023: 23 0.181220 0.225029 2.00000000 :BAN00024: 24 0.209283 0.291137 2.00000000 :BAN00025: 25 0.238673 0.291137 2.00000000 :BAN00026: 26 0.239278 0.322005 2.00000000 :BAN00027: 27 0.264548 0.329147 2.00000000 :BAN00028: 28 0.272991 0.370677 1.96173246 :BAN00029: 29 0.314131 0.400277 1.89346926 :BAN00030: 30 0.315055 0.413562 1.81830262 :BAN00031: 31 0.345727 0.471124 0.21131979 :BAN00032: 32 0.346292 0.484526 0.11517587 :BAN00033: 33 0.420207 0.591141 0.00000000 :BAN00034: 34 0.420326 0.591141 0.00000000 :BAN00035: 35 0.678124 0.857312 0.00000000 :BAN00036: 36 0.679457 0.877134 0.00000000 :BAN00037: 37 0.699259 0.914554 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5195 6.2591 0.0329 2.1655 4.3540 0.0000 1.3583 1.1940 1.2998 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.269590 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.401495 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099505108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422926483 Ry :2S 001: 2S -59.346993594 Ry :2PP001: 2P* -51.049170474 Ry :2P 001: 2P -50.131751545 Ry :3S 001: 3S -6.017634018 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.309 0.000 0.000 -857.309 :1S 002: 1S -2322.268026864 Ry :2S 002: 2S -355.324309485 Ry :2PP002: 2P* -332.849447664 Ry :2P 002: 2P -312.674510247 Ry :3S 002: 3S -70.068628420 Ry :3PP002: 3P* -60.830766683 Ry :3P 002: 3P -57.070460945 Ry :3DD002: 3D* -40.782320643 Ry :3D 002: 3D -39.996039074 Ry :4S 002: 4S -11.268079102 Ry :4PP002: 4P* -8.094318724 Ry :4P 002: 4P -7.380882398 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855028 0.000000 14883.118396 14888.973423 :RTO002: 2 114.703673 0.000000 226135.400344 226250.104017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009677 :DIS : CHARGE DISTANCE ( 0.0015681 for atom 1 spin 1) 0.0012679 :BIG check (qbig,qrms,qtot) 0.523D-03 0.921D-03 0.127D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37542 DISTAN 0.0002011 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003077 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.8665 Expected 0.1092 Next 0.1781 All 0.6376 :INFO : Bounds 0.978D-01 0.200D+00 0.562D+00 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 4.527 RED 0.867 PRED 0.109 NEXT 0.178 :INFO : DMIXM and Projections 0.978D-01 0.178D+00 :DIRP : |BROYD|= 0.687D-04 |PRATT|= 0.554D-03 ANGLE= 72.7 DEGREES :DIRB : |BROYD|= 0.266D-03 |PRATT|= 0.187D-02 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.934 0.000 0.000 -48.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.934000000 partial forces ------- FeTe.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.25926 *10**21 V / m**2 V20 TOT/SRF= -0.22453 0.01008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12963 0.00000 0.00000 0.12963 0.00000 0.00000 0.00000 0.12963 0.00000 0.00000 0.12963 0.00000 0.00000 0.00000 -0.25926 0.00000 0.00000 -0.25926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.38326 *10**21 V / m**2 V20 TOT/SRF= -7.26012 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19163 0.00000 0.00000 4.19163 0.00000 0.00000 0.00000 4.19163 0.00000 0.00000 4.19163 0.00000 0.00000 0.00000 -8.38326 0.00000 0.00000 -8.38326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.990 0.000 0.000 807.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418114E-03 :DEN : DENSITY INTEGRALS = -12808.993539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22290 -0.48919 -0.73371 v5,v5c,v5x 0.12971 0.64099 -0.51128 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71246 -0.70144 v5,v5c,v5x 0.01102 0.71246 -0.70144 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293233 -3.5293233 -3.5220896 -3.5220896 -3.5205736 :EIG00006: -3.5189721 -2.2576500 -2.2576247 -2.2564156 -2.2563264 :EIG00011: -2.2561713 -2.2561713 -2.2559268 -2.2559268 -2.2548213 :EIG00016: -2.2547793 -0.4891162 -0.3861151 0.0059589 0.1519893 :EIG00021: 0.1873333 0.1873333 0.2044386 0.2762378 0.2762378 :EIG00026: 0.2853249 0.3167372 0.3706709 0.3892393 0.3892393 :EIG00031: 0.4142537 0.4576346 0.5911433 0.5911433 0.6901837 :EIG00036: 0.7931116 0.7966023 0.8608322 0.8608322 0.8679287 :EIG00041: 1.1333298 1.1475174 1.1559330 1.3370364 1.3370364 :EIG00046: 1.3715833 1.4052035 1.4335097 1.4335097 1.4612814 :EIG00051: 1.5463808 1.5463808 1.6407378 1.6981928 1.7050070 :EIG00056: 1.7050070 1.7076496 1.7297887 1.7628585 1.8655418 :EIG00061: 1.9272418 1.9272418 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155675 0.210251 2.00000000 :BAN00023: 23 0.181222 0.225031 2.00000000 :BAN00024: 24 0.209284 0.291139 2.00000000 :BAN00025: 25 0.238676 0.291139 2.00000000 :BAN00026: 26 0.239281 0.322008 2.00000000 :BAN00027: 27 0.264550 0.329149 2.00000000 :BAN00028: 28 0.272994 0.370680 1.96173629 :BAN00029: 29 0.314134 0.400279 1.89346514 :BAN00030: 30 0.315058 0.413564 1.81830373 :BAN00031: 31 0.345731 0.471126 0.21132464 :BAN00032: 32 0.346296 0.484528 0.11518175 :BAN00033: 33 0.420210 0.591143 0.00000000 :BAN00034: 34 0.420329 0.591143 0.00000000 :BAN00035: 35 0.678125 0.857313 0.00000000 :BAN00036: 36 0.679459 0.877134 0.00000000 :BAN00037: 37 0.699260 0.914555 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2590 0.0329 2.1655 4.3540 0.0000 1.3583 1.1940 1.2998 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.269531 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.401818 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099374431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422906044 Ry :2S 001: 2S -59.346977744 Ry :2PP001: 2P* -51.049153930 Ry :2P 001: 2P -50.131735065 Ry :3S 001: 3S -6.017628594 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.023 0.000 0.000 -857.023 :1S 002: 1S -2322.268023341 Ry :2S 002: 2S -355.324307065 Ry :2PP002: 2P* -332.849445025 Ry :2P 002: 2P -312.674507672 Ry :3S 002: 3S -70.068627477 Ry :3PP002: 3P* -60.830765681 Ry :3P 002: 3P -57.070459986 Ry :3DD002: 3D* -40.782319547 Ry :3D 002: 3D -39.996037995 Ry :4S 002: 4S -11.268078328 Ry :4PP002: 4P* -8.094317908 Ry :4P 002: 4P -7.380881555 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855053 0.000000 14883.118160 14888.973213 :RTO002: 2 114.703622 0.000000 226135.400198 226250.103820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009674 :DIS : CHARGE DISTANCE ( 0.0015358 for atom 1 spin 1) 0.0012516 :BIG check (qbig,qrms,qtot) 0.512D-03 0.908D-03 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37540 DISTAN 0.0002000 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003018 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9878 Expected 0.1781 Next 0.1799 All 0.9820 :INFO : Bounds 0.996D-01 0.200D+00 0.556D+00 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.417 RED 0.988 PRED 0.178 NEXT 0.180 :INFO : DMIXM and Projections 0.996D-01 0.180D+00 :DIRP : |BROYD|= 0.488D-04 |PRATT|= 0.548D-03 ANGLE= 66.6 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.186D-02 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.033 0.000 0.000 -49.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.033 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.033000000 partial forces ------- FeTe.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.26022 *10**21 V / m**2 V20 TOT/SRF= -0.22536 0.01008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13011 0.00000 0.00000 0.13011 0.00000 0.00000 0.00000 0.13011 0.00000 0.00000 0.13011 0.00000 0.00000 0.00000 -0.26022 0.00000 0.00000 -0.26022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10670E+00 :EFG002: EFG = -8.38138 *10**21 V / m**2 V20 TOT/SRF= -7.25849 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19069 0.00000 0.00000 4.19069 0.00000 0.00000 0.00000 4.19069 0.00000 0.00000 4.19069 0.00000 0.00000 0.00000 -8.38138 0.00000 0.00000 -8.38138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.384 0.000 0.000 808.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418019E-03 :DEN : DENSITY INTEGRALS = -12808.993083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22290 -0.48919 -0.73371 v5,v5c,v5x 0.12971 0.64099 -0.51128 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71246 -0.70144 v5,v5c,v5x 0.01102 0.71246 -0.70144 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293236 -3.5293236 -3.5220899 -3.5220899 -3.5205728 :EIG00006: -3.5189714 -2.2576530 -2.2576276 -2.2564185 -2.2563293 :EIG00011: -2.2561748 -2.2561748 -2.2559303 -2.2559303 -2.2548251 :EIG00016: -2.2547831 -0.4891179 -0.3861170 0.0059576 0.1519871 :EIG00021: 0.1873320 0.1873320 0.2044368 0.2762366 0.2762366 :EIG00026: 0.2853249 0.3167370 0.3706697 0.3892388 0.3892388 :EIG00031: 0.4142529 0.4576347 0.5911433 0.5911433 0.6901816 :EIG00036: 0.7931103 0.7966022 0.8608308 0.8608308 0.8679281 :EIG00041: 1.1333295 1.1475174 1.1559331 1.3370343 1.3370343 :EIG00046: 1.3715832 1.4052036 1.4335100 1.4335100 1.4612795 :EIG00051: 1.5463803 1.5463803 1.6407387 1.6981931 1.7050066 :EIG00056: 1.7050066 1.7076475 1.7297883 1.7628573 1.8655403 :EIG00061: 1.9272413 1.9272413 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155674 0.210250 2.00000000 :BAN00023: 23 0.181221 0.225029 2.00000000 :BAN00024: 24 0.209284 0.291138 2.00000000 :BAN00025: 25 0.238674 0.291138 2.00000000 :BAN00026: 26 0.239280 0.322008 2.00000000 :BAN00027: 27 0.264548 0.329149 2.00000000 :BAN00028: 28 0.272993 0.370679 1.96173468 :BAN00029: 29 0.314133 0.400278 1.89346703 :BAN00030: 30 0.315057 0.413563 1.81830189 :BAN00031: 31 0.345731 0.471126 0.21131533 :BAN00032: 32 0.346295 0.484528 0.11518106 :BAN00033: 33 0.420210 0.591143 0.00000000 :BAN00034: 34 0.420329 0.591143 0.00000000 :BAN00035: 35 0.678125 0.857312 0.00000000 :BAN00036: 36 0.679459 0.877133 0.00000000 :BAN00037: 37 0.699259 0.914554 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2590 0.0329 2.1655 4.3540 0.0000 1.3583 1.1940 1.2998 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4575 0.1817 6.1993 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.269224 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7427 0.1771 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.401943 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099473767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422906762 Ry :2S 001: 2S -59.346976336 Ry :2PP001: 2P* -51.049152754 Ry :2P 001: 2P -50.131733869 Ry :3S 001: 3S -6.017628335 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.320 0.000 0.000 -857.320 :1S 002: 1S -2322.268029019 Ry :2S 002: 2S -355.324312843 Ry :2PP002: 2P* -332.849450794 Ry :2P 002: 2P -312.674513444 Ry :3S 002: 3S -70.068632963 Ry :3PP002: 3P* -60.830771182 Ry :3P 002: 3P -57.070465461 Ry :3DD002: 3D* -40.782325089 Ry :3D 002: 3D -39.996043530 Ry :4S 002: 4S -11.268082325 Ry :4PP002: 4P* -8.094321772 Ry :4P 002: 4P -7.380885318 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855079 0.000000 14883.118245 14888.973324 :RTO002: 2 114.703785 0.000000 226135.400350 226250.104135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009669 :DIS : CHARGE DISTANCE ( 0.0015226 for atom 1 spin 1) 0.0012448 :BIG check (qbig,qrms,qtot) 0.508D-03 0.902D-03 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37540 DISTAN 0.0001993 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003003 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9955 Expected 0.1799 Next 0.3817 All 0.9949 :INFO : Bounds 0.100D+00 0.200D+00 0.262D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.240 RED 0.996 PRED 0.180 NEXT 0.382 :INFO : DMIXM and Projections 0.100D+00 0.382D+00 :DIRP : |BROYD|= 0.278D-02 |PRATT|= 0.526D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.146D-01 |PRATT|= 0.186D-02 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256253 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.936 0.000 0.000 -48.936 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.936 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.936000000 partial forces ------- FeTe.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.24961 *10**21 V / m**2 V20 TOT/SRF= -0.21617 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12480 0.00000 0.00000 0.12480 0.00000 0.00000 0.00000 0.12480 0.00000 0.00000 0.12480 0.00000 0.00000 0.00000 -0.24961 0.00000 0.00000 -0.24961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.34382 *10**21 V / m**2 V20 TOT/SRF= -7.22596 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17191 0.00000 0.00000 4.17191 0.00000 0.00000 0.00000 4.17191 0.00000 0.00000 4.17191 0.00000 0.00000 0.00000 -8.34382 0.00000 0.00000 -8.34382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.489 0.000 0.000 811.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403476E-03 :DEN : DENSITY INTEGRALS = -12809.038092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48937 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48937 -0.73372 v5,v5c,v5x 0.12992 0.64126 -0.51134 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71250 -0.70147 v5,v5c,v5x 0.01102 0.71250 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291888 -3.5291888 -3.5219617 -3.5219617 -3.5206541 :EIG00006: -3.5190543 -2.2574189 -2.2573935 -2.2561813 -2.2560921 :EIG00011: -2.2559563 -2.2559563 -2.2557118 -2.2557118 -2.2546120 :EIG00016: -2.2545700 -0.4890850 -0.3860610 0.0059394 0.1519760 :EIG00021: 0.1872737 0.1872737 0.2044667 0.2762230 0.2762230 :EIG00026: 0.2852689 0.3166518 0.3707516 0.3892262 0.3892262 :EIG00031: 0.4143795 0.4577144 0.5912280 0.5912280 0.6901618 :EIG00036: 0.7931548 0.7965965 0.8607998 0.8607998 0.8678871 :EIG00041: 1.1333577 1.1475343 1.1559510 1.3369493 1.3369493 :EIG00046: 1.3716695 1.4052873 1.4335932 1.4335932 1.4612483 :EIG00051: 1.5464382 1.5464382 1.6407996 1.6982344 1.7050236 :EIG00056: 1.7050236 1.7075892 1.7298582 1.7628560 1.8655200 :EIG00061: 1.9272373 1.9272373 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155670 0.210294 2.00000000 :BAN00023: 23 0.181214 0.225054 2.00000000 :BAN00024: 24 0.209320 0.291103 2.00000000 :BAN00025: 25 0.238647 0.291103 2.00000000 :BAN00026: 26 0.239250 0.321933 2.00000000 :BAN00027: 27 0.264502 0.329144 2.00000000 :BAN00028: 28 0.272924 0.370761 1.96174785 :BAN00029: 29 0.314097 0.400263 1.89277359 :BAN00030: 30 0.315050 0.413536 1.81849139 :BAN00031: 31 0.345684 0.471163 0.21169122 :BAN00032: 32 0.346250 0.484572 0.11529596 :BAN00033: 33 0.420252 0.591228 0.00000000 :BAN00034: 34 0.420370 0.591228 0.00000000 :BAN00035: 35 0.678164 0.857351 0.00000000 :BAN00036: 36 0.679499 0.877162 0.00000000 :BAN00037: 37 0.699286 0.914529 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2592 0.0329 2.1656 4.3542 0.0000 1.3587 1.1936 1.2993 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1817 6.1994 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.327943 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7567 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7421 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.413791 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094374041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8500025961 = 26.1706441885 sum_i Sigma_oo(i)*n(i)/2= 81.8924181263 *n/2= 81.821031332 :EORB -0.730727810306 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421930552 Ry :2S 001: 2S -59.346307864 Ry :2PP001: 2P* -51.048439521 Ry :2P 001: 2P -50.131024710 Ry :3S 001: 3S -6.017542919 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.543 0.000 0.000 -859.543 :1S 002: 1S -2322.267579385 Ry :2S 002: 2S -355.323909283 Ry :2PP002: 2P* -332.849038293 Ry :2P 002: 2P -312.674103634 Ry :3S 002: 3S -70.068302584 Ry :3PP002: 3P* -60.830437674 Ry :3P 002: 3P -57.070135078 Ry :3DD002: 3D* -40.781986244 Ry :3D 002: 3D -39.995705774 Ry :4S 002: 4S -11.267833605 Ry :4PP002: 4P* -8.094077186 Ry :4P 002: 4P -7.380644223 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857837 0.000000 14883.108475 14888.966312 :RTO002: 2 114.698771 0.000000 226135.390353 226250.089124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003043 :DIS : CHARGE DISTANCE ( 0.0010221 for atom 1 spin 1) 0.0006632 :BIG check (qbig,qrms,qtot) 0.341D-03 0.533D-03 0.663D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37610 DISTAN 0.0000689 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002047 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.5405 Expected 0.3817 Next 0.5031 All 0.6605 :INFO : Bounds 0.152D+00 0.200D+00 0.199D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 4.294 RED 0.540 PRED 0.382 NEXT 0.503 :INFO : DMIXM and Projections 0.152D+00 0.503D+00 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.279D-03 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.186D-02 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.054 0.000 0.000 -48.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.054 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.054000000 partial forces ------- FeTe.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.25808 *10**21 V / m**2 V20 TOT/SRF= -0.22351 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12904 0.00000 0.00000 0.12904 0.00000 0.00000 0.00000 0.12904 0.00000 0.00000 0.12904 0.00000 0.00000 0.00000 -0.25808 0.00000 0.00000 -0.25808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.34364 *10**21 V / m**2 V20 TOT/SRF= -7.22580 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17182 0.00000 0.00000 4.17182 0.00000 0.00000 0.00000 4.17182 0.00000 0.00000 4.17182 0.00000 0.00000 0.00000 -8.34364 0.00000 0.00000 -8.34364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.339 0.000 0.000 811.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402811E-03 :DEN : DENSITY INTEGRALS = -12809.037416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48939 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48939 -0.73372 v5,v5c,v5x 0.12994 0.64129 -0.51135 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71249 -0.70148 v5,v5c,v5x 0.01102 0.71249 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291823 -3.5291823 -3.5219551 -3.5219551 -3.5206418 :EIG00006: -3.5190419 -2.2574112 -2.2573859 -2.2561735 -2.2560843 :EIG00011: -2.2559469 -2.2559469 -2.2557025 -2.2557025 -2.2546018 :EIG00016: -2.2545598 -0.4890789 -0.3860534 0.0059430 0.1519759 :EIG00021: 0.1872764 0.1872764 0.2044651 0.2762276 0.2762276 :EIG00026: 0.2852764 0.3166584 0.3707543 0.3892303 0.3892303 :EIG00031: 0.4143816 0.4577233 0.5912365 0.5912365 0.6901646 :EIG00036: 0.7931608 0.7966011 0.8608003 0.8608003 0.8678893 :EIG00041: 1.1333640 1.1475385 1.1559561 1.3369466 1.3369466 :EIG00046: 1.3716783 1.4052917 1.4336002 1.4336002 1.4612461 :EIG00051: 1.5464455 1.5464455 1.6408101 1.6982424 1.7050268 :EIG00056: 1.7050268 1.7075906 1.7298634 1.7628628 1.8655238 :EIG00061: 1.9272383 1.9272383 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155674 0.210302 2.00000000 :BAN00023: 23 0.181218 0.225057 2.00000000 :BAN00024: 24 0.209328 0.291107 2.00000000 :BAN00025: 25 0.238649 0.291107 2.00000000 :BAN00026: 26 0.239252 0.321939 2.00000000 :BAN00027: 27 0.264501 0.329152 2.00000000 :BAN00028: 28 0.272925 0.370764 1.96174416 :BAN00029: 29 0.314101 0.400266 1.89278720 :BAN00030: 30 0.315053 0.413538 1.81850146 :BAN00031: 31 0.345689 0.471170 0.21167030 :BAN00032: 32 0.346255 0.484579 0.11529688 :BAN00033: 33 0.420259 0.591236 0.00000000 :BAN00034: 34 0.420377 0.591236 0.00000000 :BAN00035: 35 0.678170 0.857357 0.00000000 :BAN00036: 36 0.679505 0.877167 0.00000000 :BAN00037: 37 0.699290 0.914531 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2592 0.0328 2.1656 4.3544 0.0000 1.3568 1.1951 1.2971 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1994 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.321259 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.421582 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093636240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421900797 Ry :2S 001: 2S -59.346282856 Ry :2PP001: 2P* -51.048413740 Ry :2P 001: 2P -50.130999003 Ry :3S 001: 3S -6.017533001 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.407 0.000 0.000 -859.407 :1S 002: 1S -2322.267642218 Ry :2S 002: 2S -355.323956382 Ry :2PP002: 2P* -332.849088824 Ry :2P 002: 2P -312.674153154 Ry :3S 002: 3S -70.068319987 Ry :3PP002: 3P* -60.830456294 Ry :3P 002: 3P -57.070152578 Ry :3DD002: 3D* -40.782007180 Ry :3D 002: 3D -39.995726295 Ry :4S 002: 4S -11.267828257 Ry :4PP002: 4P* -8.094071076 Ry :4P 002: 4P -7.380637397 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858504 0.000000 14883.107965 14888.966469 :RTO002: 2 114.700477 0.000000 226135.393459 226250.093936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002010 :DIS : CHARGE DISTANCE ( 0.0010421 for atom 1 spin 1) 0.0006215 :BIG check (qbig,qrms,qtot) 0.347D-03 0.531D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37618 DISTAN 0.0000663 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002525 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 1.1061 Expected 0.5031 Next 0.3373 All 1.2280 :INFO : Bounds 0.123D+00 0.200D+00 0.297D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.380 RED 1.106 PRED 0.503 NEXT 0.337 :INFO : DMIXM and Projections 0.123D+00 0.337D+00 :DIRP : |BROYD|= 0.994D-03 |PRATT|= 0.223D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.645D-02 |PRATT|= 0.186D-02 ANGLE= 101.2 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.068 0.000 0.000 -48.068 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.068 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.068000000 partial forces ------- FeTe.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.25470 *10**21 V / m**2 V20 TOT/SRF= -0.22058 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12735 0.00000 0.00000 0.12735 0.00000 0.00000 0.00000 0.12735 0.00000 0.00000 0.12735 0.00000 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.35000 *10**21 V / m**2 V20 TOT/SRF= -7.23131 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17500 0.00000 0.00000 4.17500 0.00000 0.00000 0.00000 4.17500 0.00000 0.00000 4.17500 0.00000 0.00000 0.00000 -8.35000 0.00000 0.00000 -8.35000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.985 0.000 0.000 808.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406674E-03 :DEN : DENSITY INTEGRALS = -12809.031219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48939 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22308 -0.48939 -0.73369 v5,v5c,v5x 0.12992 0.64125 -0.51132 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01102 0.71247 -0.70145 v5,v5c,v5x 0.01102 0.71247 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292223 -3.5292223 -3.5219958 -3.5219958 -3.5206394 :EIG00006: -3.5190397 -2.2573975 -2.2573722 -2.2561609 -2.2560717 :EIG00011: -2.2559271 -2.2559271 -2.2556826 -2.2556826 -2.2545797 :EIG00016: -2.2545377 -0.4890626 -0.3860380 0.0059589 0.1519775 :EIG00021: 0.1872903 0.1872903 0.2044494 0.2762386 0.2762386 :EIG00026: 0.2852854 0.3166700 0.3707287 0.3892342 0.3892342 :EIG00031: 0.4143419 0.4577259 0.5912325 0.5912325 0.6901820 :EIG00036: 0.7931531 0.7966091 0.8608168 0.8608168 0.8679096 :EIG00041: 1.1333612 1.1475405 1.1559685 1.3369696 1.3369696 :EIG00046: 1.3716857 1.4052878 1.4336011 1.4336011 1.4612639 :EIG00051: 1.5464495 1.5464495 1.6407961 1.6982511 1.7050326 :EIG00056: 1.7050326 1.7076113 1.7298599 1.7628624 1.8655356 :EIG00061: 1.9272452 1.9272452 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155685 0.210305 2.00000000 :BAN00023: 23 0.181229 0.225066 2.00000000 :BAN00024: 24 0.209333 0.291119 2.00000000 :BAN00025: 25 0.238648 0.291119 2.00000000 :BAN00026: 26 0.239252 0.321948 2.00000000 :BAN00027: 27 0.264503 0.329157 2.00000000 :BAN00028: 28 0.272932 0.370738 1.96172000 :BAN00029: 29 0.314099 0.400272 1.89298270 :BAN00030: 30 0.315046 0.413548 1.81848721 :BAN00031: 31 0.345691 0.471169 0.21155829 :BAN00032: 32 0.346257 0.484579 0.11525031 :BAN00033: 33 0.420243 0.591232 0.00000000 :BAN00034: 34 0.420362 0.591232 0.00000000 :BAN00035: 35 0.678164 0.857362 0.00000000 :BAN00036: 36 0.679499 0.877174 0.00000000 :BAN00037: 37 0.699294 0.914543 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3567 1.1952 1.2972 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.310074 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3968 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.418910 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093429961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422334312 Ry :2S 001: 2S -59.346543631 Ry :2PP001: 2P* -51.048697847 Ry :2P 001: 2P -50.131281017 Ry :3S 001: 3S -6.017563638 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.541 0.000 0.000 -857.541 :1S 002: 1S -2322.267681572 Ry :2S 002: 2S -355.323978499 Ry :2PP002: 2P* -332.849114478 Ry :2P 002: 2P -312.674177760 Ry :3S 002: 3S -70.068314751 Ry :3PP002: 3P* -60.830452162 Ry :3P 002: 3P -57.070147499 Ry :3DD002: 3D* -40.782005007 Ry :3D 002: 3D -39.995723761 Ry :4S 002: 4S -11.267809836 Ry :4PP002: 4P* -8.094052792 Ry :4P 002: 4P -7.380619085 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858022 0.000000 14883.111596 14888.969618 :RTO002: 2 114.699420 0.000000 226135.395631 226250.095051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001854 :DIS : CHARGE DISTANCE ( 0.0017736 for atom 1 spin 1) 0.0009795 :BIG check (qbig,qrms,qtot) 0.591D-03 0.892D-03 0.979D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0000722 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003347 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.2127 Expected 0.3373 Next 0.2326 All 1.3223 :INFO : Bounds 0.933D-01 0.200D+00 0.430D+00 0.933D-01 :DIRM : MEMORY 8/8 RESCALE 4.477 RED 1.213 PRED 0.337 NEXT 0.233 :INFO : DMIXM and Projections 0.933D-01 0.233D+00 :DIRP : |BROYD|= 0.406D-03 |PRATT|= 0.188D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.328D-02 |PRATT|= 0.186D-02 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.556 0.000 0.000 -48.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.556000000 partial forces ------- FeTe.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.25305 *10**21 V / m**2 V20 TOT/SRF= -0.21915 0.00991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12653 0.00000 0.00000 0.12653 0.00000 0.00000 0.00000 0.12653 0.00000 0.00000 0.12653 0.00000 0.00000 0.00000 -0.25305 0.00000 0.00000 -0.25305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.34604 *10**21 V / m**2 V20 TOT/SRF= -7.22788 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17302 0.00000 0.00000 4.17302 0.00000 0.00000 0.00000 4.17302 0.00000 0.00000 4.17302 0.00000 0.00000 0.00000 -8.34604 0.00000 0.00000 -8.34604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.245 0.000 0.000 811.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4408359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4408359E-03 :DEN : DENSITY INTEGRALS = -12809.025750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22307 -0.48940 -0.73367 v5,v5c,v5x 0.12994 0.64126 -0.51132 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71246 -0.70145 v5,v5c,v5x 0.01101 0.71246 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292343 -3.5292343 -3.5220079 -3.5220079 -3.5206416 :EIG00006: -3.5190418 -2.2574112 -2.2573858 -2.2561748 -2.2560855 :EIG00011: -2.2559417 -2.2559417 -2.2556972 -2.2556972 -2.2545948 :EIG00016: -2.2545528 -0.4890690 -0.3860468 0.0059593 0.1519706 :EIG00021: 0.1872875 0.1872875 0.2044396 0.2762344 0.2762344 :EIG00026: 0.2852870 0.3166706 0.3707204 0.3892323 0.3892323 :EIG00031: 0.4143285 0.4577292 0.5912286 0.5912286 0.6901743 :EIG00036: 0.7931408 0.7966111 0.8608173 0.8608173 0.8679122 :EIG00041: 1.1333566 1.1475430 1.1559779 1.3369668 1.3369668 :EIG00046: 1.3716898 1.4052868 1.4336027 1.4336027 1.4612576 :EIG00051: 1.5464477 1.5464477 1.6407909 1.6982561 1.7050308 :EIG00056: 1.7050308 1.7076059 1.7298563 1.7628495 1.8655318 :EIG00061: 1.9272473 1.9272473 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155683 0.210305 2.00000000 :BAN00023: 23 0.181226 0.225062 2.00000000 :BAN00024: 24 0.209334 0.291114 2.00000000 :BAN00025: 25 0.238644 0.291114 2.00000000 :BAN00026: 26 0.239248 0.321947 2.00000000 :BAN00027: 27 0.264498 0.329159 2.00000000 :BAN00028: 28 0.272930 0.370730 1.96171118 :BAN00029: 29 0.314095 0.400269 1.89303094 :BAN00030: 30 0.315040 0.413543 1.81849785 :BAN00031: 31 0.345689 0.471168 0.21151687 :BAN00032: 32 0.346255 0.484578 0.11524316 :BAN00033: 33 0.420238 0.591229 0.00000000 :BAN00034: 34 0.420357 0.591229 0.00000000 :BAN00035: 35 0.678160 0.857362 0.00000000 :BAN00036: 36 0.679495 0.877172 0.00000000 :BAN00037: 37 0.699296 0.914538 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3567 1.1952 1.2972 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.307389 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.418222 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093936430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422566233 Ry :2S 001: 2S -59.346667436 Ry :2PP001: 2P* -51.048835830 Ry :2P 001: 2P -50.131417734 Ry :3S 001: 3S -6.017573250 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.160 0.000 0.000 -859.160 :1S 002: 1S -2322.267716251 Ry :2S 002: 2S -355.324010411 Ry :2PP002: 2P* -332.849146996 Ry :2P 002: 2P -312.674210098 Ry :3S 002: 3S -70.068340471 Ry :3PP002: 3P* -60.830478147 Ry :3P 002: 3P -57.070173198 Ry :3DD002: 3D* -40.782031514 Ry :3D 002: 3D -39.995750169 Ry :4S 002: 4S -11.267826807 Ry :4PP002: 4P* -8.094069244 Ry :4P 002: 4P -7.380635111 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857932 0.000000 14883.114224 14888.972156 :RTO002: 2 114.700175 0.000000 226135.396742 226250.096916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001735 :DIS : CHARGE DISTANCE ( 0.0021009 for atom 1 spin 1) 0.0011372 :BIG check (qbig,qrms,qtot) 0.700D-03 0.105D-02 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37586 DISTAN 0.0000801 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003781 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.1200 Expected 0.2326 Next 0.1878 All 1.1295 :INFO : Bounds 0.826D-01 0.200D+00 0.532D+00 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 1.120 PRED 0.233 NEXT 0.188 :INFO : DMIXM and Projections 0.826D-01 0.188D+00 :DIRP : |BROYD|= 0.457D-03 |PRATT|= 0.189D-03 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.186D-02 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.915 0.000 0.000 -47.915 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.915 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.915000000 partial forces ------- FeTe.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.25266 *10**21 V / m**2 V20 TOT/SRF= -0.21881 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12633 0.00000 0.00000 0.12633 0.00000 0.00000 0.00000 0.12633 0.00000 0.00000 0.12633 0.00000 0.00000 0.00000 -0.25266 0.00000 0.00000 -0.25266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.34044 *10**21 V / m**2 V20 TOT/SRF= -7.22303 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17022 0.00000 0.00000 4.17022 0.00000 0.00000 0.00000 4.17022 0.00000 0.00000 4.17022 0.00000 0.00000 0.00000 -8.34044 0.00000 0.00000 -8.34044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.927 0.000 0.000 815.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409565E-03 :DEN : DENSITY INTEGRALS = -12809.018751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48940 -0.73366 v5,v5c,v5x 0.12998 0.64130 -0.51132 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71245 -0.70145 v5,v5c,v5x 0.01100 0.71245 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292420 -3.5292420 -3.5220156 -3.5220156 -3.5206514 :EIG00006: -3.5190517 -2.2574449 -2.2574196 -2.2562084 -2.2561191 :EIG00011: -2.2559788 -2.2559788 -2.2557343 -2.2557343 -2.2546335 :EIG00016: -2.2545915 -0.4890879 -0.3860697 0.0059531 0.1519590 :EIG00021: 0.1872754 0.1872754 0.2044292 0.2762209 0.2762209 :EIG00026: 0.2852824 0.3166635 0.3707147 0.3892248 0.3892248 :EIG00031: 0.4143199 0.4577305 0.5912196 0.5912196 0.6901547 :EIG00036: 0.7931232 0.7966087 0.8608114 0.8608114 0.8679063 :EIG00041: 1.1333491 1.1475449 1.1559852 1.3369541 1.3369541 :EIG00046: 1.3716900 1.4052833 1.4336013 1.4336013 1.4612400 :EIG00051: 1.5464408 1.5464408 1.6407877 1.6982573 1.7050240 :EIG00056: 1.7050240 1.7075892 1.7298493 1.7628306 1.8655211 :EIG00061: 1.9272465 1.9272465 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155674 0.210301 2.00000000 :BAN00023: 23 0.181216 0.225048 2.00000000 :BAN00024: 24 0.209331 0.291100 2.00000000 :BAN00025: 25 0.238636 0.291100 2.00000000 :BAN00026: 26 0.239240 0.321939 2.00000000 :BAN00027: 27 0.264487 0.329158 2.00000000 :BAN00028: 28 0.272921 0.370724 1.96170648 :BAN00029: 29 0.314086 0.400260 1.89302520 :BAN00030: 30 0.315032 0.413531 1.81851861 :BAN00031: 31 0.345682 0.471162 0.21150270 :BAN00032: 32 0.346248 0.484572 0.11524702 :BAN00033: 33 0.420233 0.591220 0.00000000 :BAN00034: 34 0.420352 0.591220 0.00000000 :BAN00035: 35 0.678154 0.857357 0.00000000 :BAN00036: 36 0.679489 0.877164 0.00000000 :BAN00037: 37 0.699297 0.914526 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3567 1.1952 1.2972 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.307969 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.418023 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095066094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422761284 Ry :2S 001: 2S -59.346767427 Ry :2PP001: 2P* -51.048948209 Ry :2P 001: 2P -50.131529008 Ry :3S 001: 3S -6.017581940 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.605 0.000 0.000 -862.605 :1S 002: 1S -2322.267760749 Ry :2S 002: 2S -355.324057458 Ry :2PP002: 2P* -332.849193558 Ry :2P 002: 2P -312.674256801 Ry :3S 002: 3S -70.068389194 Ry :3PP002: 3P* -60.830526827 Ry :3P 002: 3P -57.070221829 Ry :3DD002: 3D* -40.782080180 Ry :3D 002: 3D -39.995798834 Ry :4S 002: 4S -11.267867486 Ry :4PP002: 4P* -8.094109049 Ry :4P 002: 4P -7.380674261 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857922 0.000000 14883.117091 14888.975013 :RTO002: 2 114.701925 0.000000 226135.397631 226250.099557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001823 :DIS : CHARGE DISTANCE ( 0.0023334 for atom 1 spin 1) 0.0012579 :BIG check (qbig,qrms,qtot) 0.778D-03 0.117D-02 0.126D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37577 DISTAN 0.0000908 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004099 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 1.1089 Expected 0.1878 Next 0.1738 All 1.0847 :INFO : Bounds 0.762D-01 0.200D+00 0.575D+00 0.762D-01 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 1.109 PRED 0.188 NEXT 0.174 :INFO : DMIXM and Projections 0.762D-01 0.174D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.210D-03 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.541D-03 |PRATT|= 0.186D-02 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271522 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.678 0.000 0.000 -46.678 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.678000000 partial forces ------- FeTe.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.25254 *10**21 V / m**2 V20 TOT/SRF= -0.21871 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12627 0.00000 0.00000 0.12627 0.00000 0.00000 0.00000 0.12627 0.00000 0.00000 0.12627 0.00000 0.00000 0.00000 -0.25254 0.00000 0.00000 -0.25254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.34282 *10**21 V / m**2 V20 TOT/SRF= -7.22509 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17141 0.00000 0.00000 4.17141 0.00000 0.00000 0.00000 4.17141 0.00000 0.00000 4.17141 0.00000 0.00000 0.00000 -8.34282 0.00000 0.00000 -8.34282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.382 0.000 0.000 816.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409709E-03 :DEN : DENSITY INTEGRALS = -12809.019390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48939 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48939 -0.73367 v5,v5c,v5x 0.12998 0.64130 -0.51132 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71245 -0.70145 v5,v5c,v5x 0.01100 0.71245 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292421 -3.5292421 -3.5220157 -3.5220157 -3.5206581 :EIG00006: -3.5190584 -2.2574371 -2.2574117 -2.2562004 -2.2561111 :EIG00011: -2.2559711 -2.2559711 -2.2557266 -2.2557266 -2.2546261 :EIG00016: -2.2545841 -0.4890877 -0.3860695 0.0059532 0.1519600 :EIG00021: 0.1872743 0.1872743 0.2044307 0.2762199 0.2762199 :EIG00026: 0.2852796 0.3166602 0.3707162 0.3892235 0.3892235 :EIG00031: 0.4143212 0.4577310 0.5912189 0.5912189 0.6901534 :EIG00036: 0.7931206 0.7966083 0.8608116 0.8608116 0.8679056 :EIG00041: 1.1333466 1.1475440 1.1559869 1.3369533 1.3369533 :EIG00046: 1.3716924 1.4052831 1.4336016 1.4336016 1.4612398 :EIG00051: 1.5464401 1.5464401 1.6407824 1.6982576 1.7050223 :EIG00056: 1.7050223 1.7075880 1.7298493 1.7628259 1.8655200 :EIG00061: 1.9272466 1.9272466 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155675 0.210301 2.00000000 :BAN00023: 23 0.181215 0.225048 2.00000000 :BAN00024: 24 0.209331 0.291099 2.00000000 :BAN00025: 25 0.238634 0.291099 2.00000000 :BAN00026: 26 0.239239 0.321936 2.00000000 :BAN00027: 27 0.264487 0.329156 2.00000000 :BAN00028: 28 0.272920 0.370725 1.96170716 :BAN00029: 29 0.314084 0.400259 1.89300282 :BAN00030: 30 0.315031 0.413530 1.81852332 :BAN00031: 31 0.345680 0.471162 0.21151835 :BAN00032: 32 0.346246 0.484571 0.11524834 :BAN00033: 33 0.420231 0.591219 0.00000000 :BAN00034: 34 0.420350 0.591219 0.00000000 :BAN00035: 35 0.678151 0.857357 0.00000000 :BAN00036: 36 0.679486 0.877164 0.00000000 :BAN00037: 37 0.699297 0.914525 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3567 1.1952 1.2972 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.309799 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.418215 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094951165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422804471 Ry :2S 001: 2S -59.346792735 Ry :2PP001: 2P* -51.048975947 Ry :2P 001: 2P -50.131556526 Ry :3S 001: 3S -6.017584649 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.921 0.000 0.000 -862.921 :1S 002: 1S -2322.267738480 Ry :2S 002: 2S -355.324037493 Ry :2PP002: 2P* -332.849173128 Ry :2P 002: 2P -312.674236510 Ry :3S 002: 3S -70.068373451 Ry :3PP002: 3P* -60.830510901 Ry :3P 002: 3P -57.070206098 Ry :3DD002: 3D* -40.782063926 Ry :3D 002: 3D -39.995782645 Ry :4S 002: 4S -11.267857779 Ry :4PP002: 4P* -8.094099703 Ry :4P 002: 4P -7.380665211 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857905 0.000000 14883.117966 14888.975872 :RTO002: 2 114.701662 0.000000 226135.397216 226250.098878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001818 :DIS : CHARGE DISTANCE ( 0.0023890 for atom 1 spin 1) 0.0012854 :BIG check (qbig,qrms,qtot) 0.796D-03 0.120D-02 0.129D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37583 DISTAN 0.0000900 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004193 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.0073 Expected 0.1738 Next 0.2840 All 1.0227 :INFO : Bounds 0.745D-01 0.200D+00 0.352D+00 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 4.992 RED 1.007 PRED 0.174 NEXT 0.284 :INFO : DMIXM and Projections 0.745D-01 0.284D+00 :DIRP : |BROYD|= 0.207D-02 |PRATT|= 0.208D-03 ANGLE= 73.5 DEGREES :DIRB : |BROYD|= 0.168D-01 |PRATT|= 0.186D-02 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.539 0.000 0.000 -46.539 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.539 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.539000000 partial forces ------- FeTe.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.25913 *10**21 V / m**2 V20 TOT/SRF= -0.22441 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12956 0.00000 0.00000 0.12956 0.00000 0.00000 0.00000 0.12956 0.00000 0.00000 0.12956 0.00000 0.00000 0.00000 -0.25913 0.00000 0.00000 -0.25913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.33365 *10**21 V / m**2 V20 TOT/SRF= -7.21716 0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16683 0.00000 0.00000 4.16683 0.00000 0.00000 0.00000 4.16683 0.00000 0.00000 4.16683 0.00000 0.00000 0.00000 -8.33365 0.00000 0.00000 -8.33365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.563 0.000 0.000 812.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402181E-03 :DEN : DENSITY INTEGRALS = -12809.032006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48940 -0.73374 v5,v5c,v5x 0.12992 0.64129 -0.51137 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01102 0.71251 -0.70149 v5,v5c,v5x 0.01102 0.71251 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291795 -3.5291795 -3.5219521 -3.5219521 -3.5206150 :EIG00006: -3.5190150 -2.2574966 -2.2574713 -2.2562592 -2.2561700 :EIG00011: -2.2560367 -2.2560367 -2.2557922 -2.2557922 -2.2546929 :EIG00016: -2.2546509 -0.4891057 -0.3860846 0.0059276 0.1519648 :EIG00021: 0.1872720 0.1872720 0.2044594 0.2762177 0.2762177 :EIG00026: 0.2852825 0.3166683 0.3707486 0.3892288 0.3892288 :EIG00031: 0.4143809 0.4577039 0.5912243 0.5912243 0.6901498 :EIG00036: 0.7931600 0.7965948 0.8607864 0.8607864 0.8678796 :EIG00041: 1.1333657 1.1475357 1.1559375 1.3369401 1.3369401 :EIG00046: 1.3716482 1.4052815 1.4335836 1.4335836 1.4612339 :EIG00051: 1.5464304 1.5464304 1.6408243 1.6982259 1.7050226 :EIG00056: 1.7050226 1.7075801 1.7298513 1.7628696 1.8655155 :EIG00061: 1.9272323 1.9272323 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210286 2.00000000 :BAN00023: 23 0.181207 0.225041 2.00000000 :BAN00024: 24 0.209315 0.291102 2.00000000 :BAN00025: 25 0.238651 0.291102 2.00000000 :BAN00026: 26 0.239255 0.321948 2.00000000 :BAN00027: 27 0.264500 0.329150 2.00000000 :BAN00028: 28 0.272929 0.370758 1.96175392 :BAN00029: 29 0.314105 0.400262 1.89283580 :BAN00030: 30 0.315053 0.413532 1.81846479 :BAN00031: 31 0.345698 0.471162 0.21162651 :BAN00032: 32 0.346263 0.484569 0.11530744 :BAN00033: 33 0.420264 0.591224 0.00000000 :BAN00034: 34 0.420382 0.591224 0.00000000 :BAN00035: 35 0.678175 0.857344 0.00000000 :BAN00036: 36 0.679511 0.877154 0.00000000 :BAN00037: 37 0.699277 0.914524 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2591 0.0328 2.1656 4.3544 0.0000 1.3567 1.1952 1.2971 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314424 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6056 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7421 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.422081 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095531610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421589021 Ry :2S 001: 2S -59.346110425 Ry :2PP001: 2P* -51.048222848 Ry :2P 001: 2P -50.130809764 Ry :3S 001: 3S -6.017520651 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.490 0.000 0.000 -860.490 :1S 002: 1S -2322.267740355 Ry :2S 002: 2S -355.324061533 Ry :2PP002: 2P* -332.849192360 Ry :2P 002: 2P -312.674257154 Ry :3S 002: 3S -70.068435336 Ry :3PP002: 3P* -60.830571299 Ry :3P 002: 3P -57.070267673 Ry :3DD002: 3D* -40.782121527 Ry :3D 002: 3D -39.995840721 Ry :4S 002: 4S -11.267927787 Ry :4PP002: 4P* -8.094168638 Ry :4P 002: 4P -7.380733502 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858511 0.000000 14883.104092 14888.962603 :RTO002: 2 114.703622 0.000000 226135.393601 226250.097223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003448 :DIS : CHARGE DISTANCE ( 0.0006435 for atom 1 spin 1) 0.0004941 :BIG check (qbig,qrms,qtot) 0.214D-03 0.365D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37596 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002191 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.7986 Expected 0.2840 Next 0.4086 All 0.5316 :INFO : Bounds 0.140D+00 0.200D+00 0.245D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 5.177 RED 0.799 PRED 0.284 NEXT 0.409 :INFO : DMIXM and Projections 0.140D+00 0.409D+00 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.407D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.675D-02 |PRATT|= 0.186D-02 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.927 0.000 0.000 -47.927 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.927 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.927000000 partial forces ------- FeTe.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.27169 *10**21 V / m**2 V20 TOT/SRF= -0.23529 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13584 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 -0.27169 0.00000 0.00000 -0.27169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.36455 *10**21 V / m**2 V20 TOT/SRF= -7.24391 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18227 0.00000 0.00000 4.18227 0.00000 0.00000 0.00000 4.18227 0.00000 0.00000 4.18227 0.00000 0.00000 0.00000 -8.36455 0.00000 0.00000 -8.36455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.750 0.000 0.000 811.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448172E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448172E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403075E-03 :DEN : DENSITY INTEGRALS = -12809.033587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48932 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48932 -0.73374 v5,v5c,v5x 0.12991 0.64125 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71249 -0.70148 v5,v5c,v5x 0.01101 0.71249 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292022 -3.5292022 -3.5219754 -3.5219754 -3.5206632 :EIG00006: -3.5190634 -2.2574077 -2.2573823 -2.2561692 -2.2560800 :EIG00011: -2.2559395 -2.2559395 -2.2556951 -2.2556951 -2.2545935 :EIG00016: -2.2545515 -0.4890771 -0.3860524 0.0059468 0.1519782 :EIG00021: 0.1872741 0.1872741 0.2044626 0.2762239 0.2762239 :EIG00026: 0.2852676 0.3166498 0.3707448 0.3892227 0.3892227 :EIG00031: 0.4143681 0.4577185 0.5912248 0.5912248 0.6901661 :EIG00036: 0.7931518 0.7965996 0.8608041 0.8608041 0.8678898 :EIG00041: 1.1333554 1.1475337 1.1559587 1.3369513 1.3369513 :EIG00046: 1.3716805 1.4052809 1.4335932 1.4335932 1.4612471 :EIG00051: 1.5464393 1.5464393 1.6407949 1.6982406 1.7050191 :EIG00056: 1.7050191 1.7075940 1.7298565 1.7628569 1.8655255 :EIG00061: 1.9272362 1.9272362 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155676 0.210298 2.00000000 :BAN00023: 23 0.181215 0.225056 2.00000000 :BAN00024: 24 0.209323 0.291103 2.00000000 :BAN00025: 25 0.238644 0.291103 2.00000000 :BAN00026: 26 0.239247 0.321930 2.00000000 :BAN00027: 27 0.264500 0.329144 2.00000000 :BAN00028: 28 0.272921 0.370754 1.96173953 :BAN00029: 29 0.314094 0.400260 1.89279360 :BAN00030: 30 0.315046 0.413535 1.81849978 :BAN00031: 31 0.345678 0.471162 0.21168586 :BAN00032: 32 0.346244 0.484571 0.11528122 :BAN00033: 33 0.420246 0.591225 0.00000000 :BAN00034: 34 0.420364 0.591225 0.00000000 :BAN00035: 35 0.678156 0.857354 0.00000000 :BAN00036: 36 0.679491 0.877164 0.00000000 :BAN00037: 37 0.699288 0.914530 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3568 1.1951 1.2971 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.321947 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.420463 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093838902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422089957 Ry :2S 001: 2S -59.346415847 Ry :2PP001: 2P* -51.048555074 Ry :2P 001: 2P -50.131139573 Ry :3S 001: 3S -6.017557195 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.651 0.000 0.000 -859.651 :1S 002: 1S -2322.267677870 Ry :2S 002: 2S -355.323979990 Ry :2PP002: 2P* -332.849115079 Ry :2P 002: 2P -312.674178634 Ry :3S 002: 3S -70.068321996 Ry :3PP002: 3P* -60.830459171 Ry :3P 002: 3P -57.070154736 Ry :3DD002: 3D* -40.782011700 Ry :3D 002: 3D -39.995730532 Ry :4S 002: 4S -11.267821300 Ry :4PP002: 4P* -8.094064205 Ry :4P 002: 4P -7.380630501 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858239 0.000000 14883.111564 14888.969803 :RTO002: 2 114.699696 0.000000 226135.396200 226250.095896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001759 :DIS : CHARGE DISTANCE ( 0.0013786 for atom 1 spin 1) 0.0007773 :BIG check (qbig,qrms,qtot) 0.460D-03 0.695D-03 0.777D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0000711 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002933 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 1.0991 Expected 0.4086 Next 0.2576 All 1.3150 :INFO : Bounds 0.107D+00 0.200D+00 0.388D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 5.554 RED 1.099 PRED 0.409 NEXT 0.258 :INFO : DMIXM and Projections 0.107D+00 0.258D+00 :DIRP : |BROYD|= 0.973D-03 |PRATT|= 0.262D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.505D-02 |PRATT|= 0.187D-02 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.901 0.000 0.000 -47.901 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.901 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.901000000 partial forces ------- FeTe.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.26371 *10**21 V / m**2 V20 TOT/SRF= -0.22838 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13185 0.00000 0.00000 0.13185 0.00000 0.00000 0.00000 0.13185 0.00000 0.00000 0.13185 0.00000 0.00000 0.00000 -0.26371 0.00000 0.00000 -0.26371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.36133 *10**21 V / m**2 V20 TOT/SRF= -7.24112 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18066 0.00000 0.00000 4.18066 0.00000 0.00000 0.00000 4.18066 0.00000 0.00000 4.18066 0.00000 0.00000 0.00000 -8.36133 0.00000 0.00000 -8.36133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.577 0.000 0.000 810.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405509E-03 :DEN : DENSITY INTEGRALS = -12809.031619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48932 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48932 -0.73371 v5,v5c,v5x 0.12991 0.64124 -0.51132 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71247 -0.70146 v5,v5c,v5x 0.01101 0.71247 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292101 -3.5292101 -3.5219836 -3.5219836 -3.5206612 :EIG00006: -3.5190615 -2.2573859 -2.2573606 -2.2561482 -2.2560590 :EIG00011: -2.2559149 -2.2559149 -2.2556704 -2.2556704 -2.2545677 :EIG00016: -2.2545257 -0.4890646 -0.3860402 0.0059597 0.1519883 :EIG00021: 0.1872867 0.1872867 0.2044662 0.2762347 0.2762347 :EIG00026: 0.2852764 0.3166595 0.3707458 0.3892299 0.3892299 :EIG00031: 0.4143603 0.4577256 0.5912276 0.5912276 0.6901781 :EIG00036: 0.7931511 0.7966056 0.8608181 0.8608181 0.8679021 :EIG00041: 1.1333551 1.1475374 1.1559697 1.3369651 1.3369651 :EIG00046: 1.3716889 1.4052821 1.4335978 1.4335978 1.4612574 :EIG00051: 1.5464463 1.5464463 1.6407874 1.6982486 1.7050240 :EIG00056: 1.7050240 1.7076073 1.7298594 1.7628562 1.8655334 :EIG00061: 1.9272426 1.9272426 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210307 2.00000000 :BAN00023: 23 0.181225 0.225065 2.00000000 :BAN00024: 24 0.209332 0.291114 2.00000000 :BAN00025: 25 0.238651 0.291114 2.00000000 :BAN00026: 26 0.239254 0.321939 2.00000000 :BAN00027: 27 0.264509 0.329152 2.00000000 :BAN00028: 28 0.272931 0.370755 1.96173378 :BAN00029: 29 0.314101 0.400268 1.89282884 :BAN00030: 30 0.315052 0.413544 1.81850512 :BAN00031: 31 0.345686 0.471168 0.21166450 :BAN00032: 32 0.346251 0.484577 0.11526776 :BAN00033: 33 0.420244 0.591228 0.00000000 :BAN00034: 34 0.420363 0.591228 0.00000000 :BAN00035: 35 0.678155 0.857360 0.00000000 :BAN00036: 36 0.679490 0.877172 0.00000000 :BAN00037: 37 0.699296 0.914540 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3568 1.1951 1.2972 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.319478 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0145 -0.4419 9.9222 -2.2558 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.418691 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093165827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422412397 Ry :2S 001: 2S -59.346592118 Ry :2PP001: 2P* -51.048750689 Ry :2P 001: 2P -50.131333460 Ry :3S 001: 3S -6.017563987 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.704 0.000 0.000 -858.704 :1S 002: 1S -2322.267665822 Ry :2S 002: 2S -355.323961480 Ry :2PP002: 2P* -332.849097868 Ry :2P 002: 2P -312.674161038 Ry :3S 002: 3S -70.068294593 Ry :3PP002: 3P* -60.830432110 Ry :3P 002: 3P -57.070127431 Ry :3DD002: 3D* -40.781985212 Ry :3D 002: 3D -39.995703942 Ry :4S 002: 4S -11.267794765 Ry :4PP002: 4P* -8.094038219 Ry :4P 002: 4P -7.380604888 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857967 0.000000 14883.114376 14888.972343 :RTO002: 2 114.698811 0.000000 226135.396337 226250.095148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001848 :DIS : CHARGE DISTANCE ( 0.0018687 for atom 1 spin 1) 0.0010268 :BIG check (qbig,qrms,qtot) 0.623D-03 0.939D-03 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37633 DISTAN 0.0000652 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003513 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.610D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 1.0667 Expected 0.2576 Next 0.2368 All 1.1918 :INFO : Bounds 0.894D-01 0.200D+00 0.422D+00 0.894D-01 :DIRM : MEMORY 8/8 RESCALE 6.102 RED 1.067 PRED 0.258 NEXT 0.237 :INFO : DMIXM and Projections 0.894D-01 0.237D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.221D-03 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.187D-02 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.127 0.000 0.000 -48.127 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.127 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.127000000 partial forces ------- FeTe.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.29661 *10**21 V / m**2 V20 TOT/SRF= -0.25687 0.01001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14830 0.00000 0.00000 0.14830 0.00000 0.00000 0.00000 0.14830 0.00000 0.00000 0.14830 0.00000 0.00000 0.00000 -0.29661 0.00000 0.00000 -0.29661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.35274 *10**21 V / m**2 V20 TOT/SRF= -7.23369 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17637 0.00000 0.00000 4.17637 0.00000 0.00000 0.00000 4.17637 0.00000 0.00000 4.17637 0.00000 0.00000 0.00000 -8.35274 0.00000 0.00000 -8.35274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.491 0.000 0.000 810.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395621E-03 :DEN : DENSITY INTEGRALS = -12809.035253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48938 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22316 -0.48938 -0.73378 v5,v5c,v5x 0.12993 0.64133 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71252 -0.70150 v5,v5c,v5x 0.01101 0.71252 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291525 -3.5291525 -3.5219247 -3.5219247 -3.5206097 :EIG00006: -3.5190097 -2.2574641 -2.2574387 -2.2562249 -2.2561356 :EIG00011: -2.2559994 -2.2559994 -2.2557549 -2.2557549 -2.2546534 :EIG00016: -2.2546114 -0.4890891 -0.3860617 0.0059309 0.1519682 :EIG00021: 0.1872700 0.1872700 0.2044705 0.2762232 0.2762232 :EIG00026: 0.2852841 0.3166671 0.3707627 0.3892302 0.3892302 :EIG00031: 0.4144076 0.4577175 0.5912415 0.5912415 0.6901571 :EIG00036: 0.7931800 0.7966010 0.8607832 0.8607832 0.8678755 :EIG00041: 1.1333781 1.1475377 1.1559410 1.3369285 1.3369285 :EIG00046: 1.3716671 1.4052891 1.4335963 1.4335963 1.4612281 :EIG00051: 1.5464435 1.5464435 1.6408468 1.6982387 1.7050235 :EIG00056: 1.7050235 1.7075792 1.7298659 1.7628886 1.8655210 :EIG00061: 1.9272289 1.9272289 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210298 2.00000000 :BAN00023: 23 0.181211 0.225051 2.00000000 :BAN00024: 24 0.209325 0.291105 2.00000000 :BAN00025: 25 0.238656 0.291105 2.00000000 :BAN00026: 26 0.239259 0.321947 2.00000000 :BAN00027: 27 0.264496 0.329155 2.00000000 :BAN00028: 28 0.272924 0.370772 1.96175923 :BAN00029: 29 0.314109 0.400264 1.89276161 :BAN00030: 30 0.315059 0.413533 1.81847424 :BAN00031: 31 0.345696 0.471173 0.21168050 :BAN00032: 32 0.346262 0.484581 0.11532441 :BAN00033: 33 0.420281 0.591242 0.00000000 :BAN00034: 34 0.420399 0.591242 0.00000000 :BAN00035: 35 0.678183 0.857354 0.00000000 :BAN00036: 36 0.679519 0.877163 0.00000000 :BAN00037: 37 0.699281 0.914526 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2591 0.0328 2.1656 4.3544 0.0000 1.3567 1.1951 1.2970 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.320560 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.421501 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094378238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421286668 Ry :2S 001: 2S -59.345936331 Ry :2PP001: 2P* -51.048031829 Ry :2P 001: 2P -50.130620259 Ry :3S 001: 3S -6.017497108 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.924 0.000 0.000 -858.924 :1S 002: 1S -2322.267860236 Ry :2S 002: 2S -355.324146813 Ry :2PP002: 2P* -332.849285404 Ry :2P 002: 2P -312.674347924 Ry :3S 002: 3S -70.068452759 Ry :3PP002: 3P* -60.830591485 Ry :3P 002: 3P -57.070285373 Ry :3DD002: 3D* -40.782147080 Ry :3D 002: 3D -39.995865335 Ry :4S 002: 4S -11.267897800 Ry :4PP002: 4P* -8.094137190 Ry :4P 002: 4P -7.380700639 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859012 0.000000 14883.102091 14888.961103 :RTO002: 2 114.701891 0.000000 226135.401159 226250.103050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000790 :DIS : CHARGE DISTANCE ( 0.0003464 for atom 1 spin 1) 0.0002127 :BIG check (qbig,qrms,qtot) 0.115D-03 0.178D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0000804 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0002747 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.616D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0325 Expected 0.2368 Next 0.7396 All 0.7902 :INFO : Bounds 0.113D+00 0.200D+00 0.135D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 6.162 RED 1.032 PRED 0.237 NEXT 0.740 :INFO : DMIXM and Projections 0.113D+00 0.740D+00 :DIRP : |BROYD|= 0.330D-02 |PRATT|= 0.349D-03 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.188D-02 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.433 0.000 0.000 -48.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.433000000 partial forces ------- FeTe.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.24834 *10**21 V / m**2 V20 TOT/SRF= -0.21507 0.00992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12417 0.00000 0.00000 0.12417 0.00000 0.00000 0.00000 0.12417 0.00000 0.00000 0.12417 0.00000 0.00000 0.00000 -0.24834 0.00000 0.00000 -0.24834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.31387 *10**21 V / m**2 V20 TOT/SRF= -7.20003 0.01423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15694 0.00000 0.00000 4.15694 0.00000 0.00000 0.00000 4.15694 0.00000 0.00000 4.15694 0.00000 0.00000 0.00000 -8.31387 0.00000 0.00000 -8.31387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.959 0.000 0.000 818.959 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403523E-03 :DEN : DENSITY INTEGRALS = -12809.032600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48947 -0.73371 v5,v5c,v5x 0.12999 0.64136 -0.51137 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01101 0.71251 -0.70150 v5,v5c,v5x 0.01101 0.71251 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291250 -3.5291250 -3.5218967 -3.5218967 -3.5205670 :EIG00006: -3.5189668 -2.2575308 -2.2575054 -2.2562934 -2.2562041 :EIG00011: -2.2560805 -2.2560805 -2.2558361 -2.2558361 -2.2547408 :EIG00016: -2.2546988 -0.4891330 -0.3861146 0.0059131 0.1519625 :EIG00021: 0.1872758 0.1872758 0.2044718 0.2762163 0.2762163 :EIG00026: 0.2853063 0.3166918 0.3707880 0.3892451 0.3892451 :EIG00031: 0.4144206 0.4577127 0.5912391 0.5912391 0.6901196 :EIG00036: 0.7931548 0.7966001 0.8607693 0.8607693 0.8678698 :EIG00041: 1.1333676 1.1475434 1.1559474 1.3369145 1.3369145 :EIG00046: 1.3716493 1.4052921 1.4335912 1.4335912 1.4612083 :EIG00051: 1.5464294 1.5464294 1.6408289 1.6982302 1.7050193 :EIG00056: 1.7050193 1.7075544 1.7298561 1.7628437 1.8654995 :EIG00061: 1.9272364 1.9272364 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155646 0.210295 2.00000000 :BAN00023: 23 0.181205 0.225031 2.00000000 :BAN00024: 24 0.209325 0.291105 2.00000000 :BAN00025: 25 0.238667 0.291105 2.00000000 :BAN00026: 26 0.239270 0.321973 2.00000000 :BAN00027: 27 0.264508 0.329173 2.00000000 :BAN00028: 28 0.272942 0.370797 1.96178052 :BAN00029: 29 0.314128 0.400272 1.89270221 :BAN00030: 30 0.315079 0.413532 1.81850697 :BAN00031: 31 0.345732 0.471179 0.21163730 :BAN00032: 32 0.346298 0.484585 0.11537300 :BAN00033: 33 0.420299 0.591239 0.00000000 :BAN00034: 34 0.420417 0.591239 0.00000000 :BAN00035: 35 0.678188 0.857345 0.00000000 :BAN00036: 36 0.679524 0.877149 0.00000000 :BAN00037: 37 0.699285 0.914511 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2588 0.0329 2.1656 4.3544 0.0000 1.3567 1.1951 1.2970 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1817 6.1990 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.315389 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6056 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7422 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.423056 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095651332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8496010643 = 26.1706219926 sum_i Sigma_oo(i)*n(i)/2= 81.8925191401 *n/2= 81.9256783965 :EORB -0.746169670504 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421455577 Ry :2S 001: 2S -59.345971292 Ry :2PP001: 2P* -51.048082966 Ry :2P 001: 2P -50.130669972 Ry :3S 001: 3S -6.017461925 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.195 0.000 0.000 -865.195 :1S 002: 1S -2322.267733774 Ry :2S 002: 2S -355.324073672 Ry :2PP002: 2P* -332.849200610 Ry :2P 002: 2P -312.674266550 Ry :3S 002: 3S -70.068475902 Ry :3PP002: 3P* -60.830610744 Ry :3P 002: 3P -57.070307976 Ry :3DD002: 3D* -40.782159005 Ry :3D 002: 3D -39.995878548 Ry :4S 002: 4S -11.267972979 Ry :4PP002: 4P* -8.094212994 Ry :4P 002: 4P -7.380777344 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858923 0.000000 14883.103213 14888.962136 :RTO002: 2 114.706347 0.000000 226135.391979 226250.098326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004732 :DIS : CHARGE DISTANCE ( 0.0004732 for atom 2 spin 1) 0.0004102 :BIG check (qbig,qrms,qtot) 0.158D-03 0.293D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37567 DISTAN 0.0001107 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001622 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 1.0586 Expected 0.7396 Next 0.6882 All 0.6276 :INFO : Bounds 0.180D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 5.659 RED 1.059 PRED 0.740 NEXT 0.688 :INFO : DMIXM and Projections 0.145D+00 0.688D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.566D-03 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.151D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.236 0.000 0.000 -46.236 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.236 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.236000000 partial forces ------- FeTe.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.25884 *10**21 V / m**2 V20 TOT/SRF= -0.22416 0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12942 0.00000 0.00000 0.12942 0.00000 0.00000 0.00000 0.12942 0.00000 0.00000 0.12942 0.00000 0.00000 0.00000 -0.25884 0.00000 0.00000 -0.25884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.35900 *10**21 V / m**2 V20 TOT/SRF= -7.23910 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17950 0.00000 0.00000 4.17950 0.00000 0.00000 0.00000 4.17950 0.00000 0.00000 4.17950 0.00000 0.00000 0.00000 -8.35900 0.00000 0.00000 -8.35900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.913 0.000 0.000 811.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403889E-03 :DEN : DENSITY INTEGRALS = -12809.052516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48949 -0.73369 v5,v5c,v5x 0.12998 0.64131 -0.51133 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01102 0.71251 -0.70149 v5,v5c,v5x 0.01102 0.71251 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291021 -3.5291021 -3.5218736 -3.5218736 -3.5205527 :EIG00006: -3.5189525 -2.2573623 -2.2573370 -2.2561239 -2.2560347 :EIG00011: -2.2559007 -2.2559007 -2.2556562 -2.2556562 -2.2545576 :EIG00016: -2.2545156 -0.4890710 -0.3860383 0.0059349 0.1519895 :EIG00021: 0.1873068 0.1873068 0.2044829 0.2762549 0.2762549 :EIG00026: 0.2853172 0.3167025 0.3708124 0.3892682 0.3892682 :EIG00031: 0.4144344 0.4577402 0.5912819 0.5912819 0.6901603 :EIG00036: 0.7931818 0.7966180 0.8607807 0.8607807 0.8678901 :EIG00041: 1.1333768 1.1475451 1.1559683 1.3369322 1.3369322 :EIG00046: 1.3716999 1.4053163 1.4336200 1.4336200 1.4612472 :EIG00051: 1.5464592 1.5464592 1.6408063 1.6982540 1.7050327 :EIG00056: 1.7050327 1.7075885 1.7298839 1.7628496 1.8655259 :EIG00061: 1.9272469 1.9272469 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155675 0.210326 2.00000000 :BAN00023: 23 0.181240 0.225074 2.00000000 :BAN00024: 24 0.209354 0.291141 2.00000000 :BAN00025: 25 0.238676 0.291141 2.00000000 :BAN00026: 26 0.239280 0.321987 2.00000000 :BAN00027: 27 0.264525 0.329190 2.00000000 :BAN00028: 28 0.272955 0.370822 1.96177584 :BAN00029: 29 0.314143 0.400298 1.89264874 :BAN00030: 30 0.315097 0.413563 1.81855344 :BAN00031: 31 0.345750 0.471208 0.21165416 :BAN00032: 32 0.346316 0.484616 0.11536782 :BAN00033: 33 0.420312 0.591282 0.00000000 :BAN00034: 34 0.420431 0.591282 0.00000000 :BAN00035: 35 0.678194 0.857371 0.00000000 :BAN00036: 36 0.679531 0.877177 0.00000000 :BAN00037: 37 0.699300 0.914533 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2615 0.0328 2.1655 4.3544 0.0000 1.3606 1.1965 1.2971 2.4073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1816 6.2017 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.332305 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7407 0.1770 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.506069 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094390493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421330141 Ry :2S 001: 2S -59.345905872 Ry :2PP001: 2P* -51.048009840 Ry :2P 001: 2P -50.130597522 Ry :3S 001: 3S -6.017440795 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.597 0.000 0.000 -859.597 :1S 002: 1S -2322.267593123 Ry :2S 002: 2S -355.323908404 Ry :2PP002: 2P* -332.849040855 Ry :2P 002: 2P -312.674105195 Ry :3S 002: 3S -70.068269808 Ry :3PP002: 3P* -60.830406203 Ry :3P 002: 3P -57.070102412 Ry :3DD002: 3D* -40.781957407 Ry :3D 002: 3D -39.995676490 Ry :4S 002: 4S -11.267778433 Ry :4PP002: 4P* -8.094021596 Ry :4P 002: 4P -7.380588152 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857967 0.000000 14883.102608 14888.960574 :RTO002: 2 114.695601 0.000000 226135.394466 226250.090067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012223 :DIS : CHARGE DISTANCE ( 0.0014844 for atom 1 spin 1) 0.0013534 :BIG check (qbig,qrms,qtot) 0.495D-03 0.961D-03 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37631 DISTAN 0.0001705 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003547 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.8918 Expected 0.6882 Next 0.3552 All 2.1142 :INFO : Bounds 0.727D-01 0.200D+00 0.282D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 5.398 RED 1.892 PRED 0.688 NEXT 0.355 :INFO : DMIXM and Projections 0.727D-01 0.355D+00 :DIRP : |BROYD|= 0.601D-03 |PRATT|= 0.416D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.158D-02 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068850 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.684 0.000 0.000 -47.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.684000000 partial forces ------- FeTe.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.25793 *10**21 V / m**2 V20 TOT/SRF= -0.22338 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12897 0.00000 0.00000 0.12897 0.00000 0.00000 0.00000 0.12897 0.00000 0.00000 0.12897 0.00000 0.00000 0.00000 -0.25793 0.00000 0.00000 -0.25793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.34802 *10**21 V / m**2 V20 TOT/SRF= -7.22959 0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17401 0.00000 0.00000 4.17401 0.00000 0.00000 0.00000 4.17401 0.00000 0.00000 4.17401 0.00000 0.00000 0.00000 -8.34802 0.00000 0.00000 -8.34802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.392 0.000 0.000 815.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403394E-03 :DEN : DENSITY INTEGRALS = -12809.048698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48942 -0.73370 v5,v5c,v5x 0.12997 0.64131 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71251 -0.70150 v5,v5c,v5x 0.01101 0.71251 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290644 -3.5290644 -3.5218357 -3.5218357 -3.5205379 :EIG00006: -3.5189377 -2.2574115 -2.2573862 -2.2561728 -2.2560836 :EIG00011: -2.2559543 -2.2559543 -2.2557099 -2.2557099 -2.2546131 :EIG00016: -2.2545711 -0.4890944 -0.3860669 0.0059303 0.1520060 :EIG00021: 0.1873125 0.1873125 0.2045173 0.2762520 0.2762520 :EIG00026: 0.2853292 0.3167170 0.3708495 0.3892750 0.3892750 :EIG00031: 0.4144759 0.4577317 0.5912734 0.5912734 0.6901451 :EIG00036: 0.7931804 0.7966153 0.8607801 0.8607801 0.8678794 :EIG00041: 1.1333737 1.1475445 1.1559633 1.3369257 1.3369257 :EIG00046: 1.3716817 1.4053054 1.4336076 1.4336076 1.4612298 :EIG00051: 1.5464494 1.5464494 1.6408071 1.6982440 1.7050227 :EIG00056: 1.7050227 1.7075784 1.7298795 1.7628434 1.8655172 :EIG00061: 1.9272454 1.9272454 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155673 0.210326 2.00000000 :BAN00023: 23 0.181235 0.225063 2.00000000 :BAN00024: 24 0.209352 0.291144 2.00000000 :BAN00025: 25 0.238698 0.291144 2.00000000 :BAN00026: 26 0.239302 0.322003 2.00000000 :BAN00027: 27 0.264547 0.329198 2.00000000 :BAN00028: 28 0.272973 0.370859 1.96181266 :BAN00029: 29 0.314168 0.400302 1.89245826 :BAN00030: 30 0.315125 0.413563 1.81854900 :BAN00031: 31 0.345771 0.471211 0.21176369 :BAN00032: 32 0.346337 0.484616 0.11541639 :BAN00033: 33 0.420334 0.591273 0.00000000 :BAN00034: 34 0.420452 0.591273 0.00000000 :BAN00035: 35 0.678194 0.857364 0.00000000 :BAN00036: 36 0.679530 0.877170 0.00000000 :BAN00037: 37 0.699304 0.914529 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2613 0.0328 2.1655 4.3544 0.0000 1.3606 1.1964 1.2970 2.4072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1816 6.2015 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.337971 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7554 9.9766 0.0152 0.6053 1.1501 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7408 0.1770 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.505118 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094951770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421373492 Ry :2S 001: 2S -59.345906289 Ry :2PP001: 2P* -51.048015814 Ry :2P 001: 2P -50.130603002 Ry :3S 001: 3S -6.017410242 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.293 0.000 0.000 -862.293 :1S 002: 1S -2322.267609793 Ry :2S 002: 2S -355.323936959 Ry :2PP002: 2P* -332.849066864 Ry :2P 002: 2P -312.674131952 Ry :3S 002: 3S -70.068318395 Ry :3PP002: 3P* -60.830453992 Ry :3P 002: 3P -57.070150858 Ry :3DD002: 3D* -40.782003723 Ry :3D 002: 3D -39.995723063 Ry :4S 002: 4S -11.267833510 Ry :4PP002: 4P* -8.094076219 Ry :4P 002: 4P -7.380642530 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857799 0.000000 14883.104363 14888.962162 :RTO002: 2 114.697754 0.000000 226135.393145 226250.090899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068850 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010199 :DIS : CHARGE DISTANCE ( 0.0012332 for atom 1 spin 1) 0.0011266 :BIG check (qbig,qrms,qtot) 0.411D-03 0.800D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001583 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003197 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9149 Expected 0.3552 Next 0.1869 All 0.9029 :INFO : Bounds 0.805D-01 0.200D+00 0.535D+00 0.805D-01 :DIRM : MEMORY 8/8 RESCALE 5.156 RED 0.915 PRED 0.355 NEXT 0.187 :INFO : DMIXM and Projections 0.805D-01 0.187D+00 :DIRP : |BROYD|= 0.190D-02 |PRATT|= 0.409D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.707D-02 |PRATT|= 0.158D-02 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.901 0.000 0.000 -46.901 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.901 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.901000000 partial forces ------- FeTe.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40824E+00 :EFG001: EFG = -0.25677 *10**21 V / m**2 V20 TOT/SRF= -0.22237 0.00972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12838 0.00000 0.00000 0.12838 0.00000 0.00000 0.00000 0.12838 0.00000 0.00000 0.12838 0.00000 0.00000 0.00000 -0.25677 0.00000 0.00000 -0.25677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10690E+00 :EFG002: EFG = -8.36610 *10**21 V / m**2 V20 TOT/SRF= -7.24526 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18305 0.00000 0.00000 4.18305 0.00000 0.00000 0.00000 4.18305 0.00000 0.00000 4.18305 0.00000 0.00000 0.00000 -8.36610 0.00000 0.00000 -8.36610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.936 0.000 0.000 809.936 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404912E-03 :DEN : DENSITY INTEGRALS = -12809.056309 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22341 -0.48977 -0.73364 v5,v5c,v5x 0.13009 0.64141 -0.51132 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71251 -0.70148 v5,v5c,v5x 0.01103 0.71251 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292237 -3.5292237 -3.5219954 -3.5219954 -3.5206180 :EIG00006: -3.5190178 -2.2572819 -2.2572566 -2.2560445 -2.2559553 :EIG00011: -2.2558184 -2.2558184 -2.2555739 -2.2555739 -2.2544740 :EIG00016: -2.2544320 -0.4890404 -0.3859966 0.0059242 0.1518984 :EIG00021: 0.1872498 0.1872498 0.2043439 0.2762292 0.2762292 :EIG00026: 0.2852606 0.3166299 0.3706803 0.3892265 0.3892265 :EIG00031: 0.4142948 0.4577707 0.5912997 0.5912997 0.6901618 :EIG00036: 0.7931611 0.7966166 0.8607565 0.8607565 0.8679021 :EIG00041: 1.1333803 1.1475519 1.1559874 1.3369122 1.3369122 :EIG00046: 1.3717545 1.4053557 1.4336629 1.4336629 1.4612614 :EIG00051: 1.5464792 1.5464792 1.6408199 1.6982853 1.7050561 :EIG00056: 1.7050561 1.7075733 1.7298895 1.7628411 1.8655255 :EIG00061: 1.9272460 1.9272460 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155650 0.210310 2.00000000 :BAN00023: 23 0.181226 0.225078 2.00000000 :BAN00024: 24 0.209350 0.291094 2.00000000 :BAN00025: 25 0.238576 0.291094 2.00000000 :BAN00026: 26 0.239184 0.321908 2.00000000 :BAN00027: 27 0.264420 0.329156 2.00000000 :BAN00028: 28 0.272868 0.370690 1.96164938 :BAN00029: 29 0.314036 0.400261 1.89323257 :BAN00030: 30 0.314981 0.413527 1.81860855 :BAN00031: 31 0.345660 0.471186 0.21127659 :BAN00032: 32 0.346227 0.484602 0.11523291 :BAN00033: 33 0.420237 0.591300 0.00000000 :BAN00034: 34 0.420356 0.591300 0.00000000 :BAN00035: 35 0.678195 0.857381 0.00000000 :BAN00036: 36 0.679533 0.877183 0.00000000 :BAN00037: 37 0.699282 0.914514 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2623 0.0328 2.1655 4.3544 0.0000 1.3607 1.1969 1.2973 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4577 0.1816 6.2025 0.3009 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.318317 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7548 9.9766 0.0152 0.6051 1.1497 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2557 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7402 0.1770 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.511745 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095227412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421131025 Ry :2S 001: 2S -59.345838811 Ry :2PP001: 2P* -51.047924543 Ry :2P 001: 2P -50.130513865 Ry :3S 001: 3S -6.017540538 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.819 0.000 0.000 -857.819 :1S 002: 1S -2322.267609508 Ry :2S 002: 2S -355.323904332 Ry :2PP002: 2P* -332.849041324 Ry :2P 002: 2P -312.674104329 Ry :3S 002: 3S -70.068224856 Ry :3PP002: 3P* -60.830362932 Ry :3P 002: 3P -57.070057547 Ry :3DD002: 3D* -40.781917407 Ry :3D 002: 3D -39.995635907 Ry :4S 002: 4S -11.267699981 Ry :4PP002: 4P* -8.093942255 Ry :4P 002: 4P -7.380507914 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859047 0.000000 14883.096749 14888.955796 :RTO002: 2 114.693124 0.000000 226135.398501 226250.091625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017944 :DIS : CHARGE DISTANCE ( 0.0022942 for atom 1 spin 1) 0.0020443 :BIG check (qbig,qrms,qtot) 0.765D-03 0.146D-02 0.204D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37612 DISTAN 0.0002284 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004796 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.4717 Expected 0.1869 Next 0.1328 All 1.4967 :INFO : Bounds 0.538D-01 0.200D+00 0.753D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.963 RED 1.472 PRED 0.187 NEXT 0.133 :INFO : DMIXM and Projections 0.538D-01 0.133D+00 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.379D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.839D-03 |PRATT|= 0.157D-02 ANGLE= 99.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.883 0.000 0.000 -47.883 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.883 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.883000000 partial forces ------- FeTe.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.25217 *10**21 V / m**2 V20 TOT/SRF= -0.21839 0.00971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12609 0.00000 0.00000 0.12609 0.00000 0.00000 0.00000 0.12609 0.00000 0.00000 0.12609 0.00000 0.00000 0.00000 -0.25217 0.00000 0.00000 -0.25217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.35565 *10**21 V / m**2 V20 TOT/SRF= -7.23620 0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17782 0.00000 0.00000 4.17782 0.00000 0.00000 0.00000 4.17782 0.00000 0.00000 4.17782 0.00000 0.00000 0.00000 -8.35565 0.00000 0.00000 -8.35565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.345 0.000 0.000 812.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404951E-03 :DEN : DENSITY INTEGRALS = -12809.053310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22343 -0.48979 -0.73364 v5,v5c,v5x 0.13012 0.64144 -0.51133 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71251 -0.70148 v5,v5c,v5x 0.01103 0.71251 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292394 -3.5292394 -3.5220111 -3.5220111 -3.5206374 :EIG00006: -3.5190372 -2.2573031 -2.2572777 -2.2560658 -2.2559766 :EIG00011: -2.2558430 -2.2558430 -2.2555986 -2.2555986 -2.2544998 :EIG00016: -2.2544578 -0.4890524 -0.3860104 0.0059169 0.1518816 :EIG00021: 0.1872325 0.1872325 0.2043269 0.2762148 0.2762148 :EIG00026: 0.2852471 0.3166132 0.3706634 0.3892145 0.3892145 :EIG00031: 0.4142798 0.4577705 0.5912926 0.5912926 0.6901491 :EIG00036: 0.7931502 0.7966111 0.8607500 0.8607500 0.8678962 :EIG00041: 1.1333767 1.1475524 1.1559869 1.3369019 1.3369019 :EIG00046: 1.3717527 1.4053564 1.4336632 1.4336632 1.4612513 :EIG00051: 1.5464750 1.5464750 1.6408242 1.6982843 1.7050544 :EIG00056: 1.7050544 1.7075595 1.7298848 1.7628336 1.8655169 :EIG00061: 1.9272435 1.9272435 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155640 0.210302 2.00000000 :BAN00023: 23 0.181214 0.225068 2.00000000 :BAN00024: 24 0.209344 0.291077 2.00000000 :BAN00025: 25 0.238561 0.291077 2.00000000 :BAN00026: 26 0.239168 0.321890 2.00000000 :BAN00027: 27 0.264402 0.329147 2.00000000 :BAN00028: 28 0.272851 0.370673 1.96163718 :BAN00029: 29 0.314017 0.400249 1.89326825 :BAN00030: 30 0.314963 0.413514 1.81861648 :BAN00031: 31 0.345642 0.471176 0.21125407 :BAN00032: 32 0.346209 0.484594 0.11522402 :BAN00033: 33 0.420224 0.591293 0.00000000 :BAN00034: 34 0.420344 0.591293 0.00000000 :BAN00035: 35 0.678192 0.857377 0.00000000 :BAN00036: 36 0.679530 0.877177 0.00000000 :BAN00037: 37 0.699278 0.914505 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2623 0.0328 2.1655 4.3544 0.0000 1.3607 1.1969 1.2973 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4577 0.1816 6.2025 0.3009 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.319138 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7547 9.9766 0.0152 0.6051 1.1496 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7402 0.1770 0.0544 0.2594 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.513030 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096281967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421163033 Ry :2S 001: 2S -59.345856491 Ry :2PP001: 2P* -51.047943866 Ry :2P 001: 2P -50.130533046 Ry :3S 001: 3S -6.017557076 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.642 0.000 0.000 -859.642 :1S 002: 1S -2322.267613961 Ry :2S 002: 2S -355.323916559 Ry :2PP002: 2P* -332.849051886 Ry :2P 002: 2P -312.674115380 Ry :3S 002: 3S -70.068249585 Ry :3PP002: 3P* -60.830387169 Ry :3P 002: 3P -57.070082156 Ry :3DD002: 3D* -40.781940750 Ry :3D 002: 3D -39.995659403 Ry :4S 002: 4S -11.267726088 Ry :4PP002: 4P* -8.093967898 Ry :4P 002: 4P -7.380533262 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859138 0.000000 14883.096849 14888.955988 :RTO002: 2 114.694330 0.000000 226135.397587 226250.091917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3986768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017837 :DIS : CHARGE DISTANCE ( 0.0023508 for atom 1 spin 1) 0.0020673 :BIG check (qbig,qrms,qtot) 0.784D-03 0.148D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0002309 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004897 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0160 Expected 0.1328 Next 0.0947 All 1.0205 :INFO : Bounds 0.527D-01 0.200D+00 0.106D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.790 RED 1.016 PRED 0.133 NEXT 0.095 :INFO : DMIXM and Projections 0.527D-01 0.947D-01 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.362D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.380D-02 |PRATT|= 0.157D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.297 0.000 0.000 -47.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.297000000 partial forces ------- FeTe.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.27772 *10**21 V / m**2 V20 TOT/SRF= -0.24051 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13886 0.00000 0.00000 0.13886 0.00000 0.00000 0.00000 0.13886 0.00000 0.00000 0.13886 0.00000 0.00000 0.00000 -0.27772 0.00000 0.00000 -0.27772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.38526 *10**21 V / m**2 V20 TOT/SRF= -7.26184 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19263 0.00000 0.00000 4.19263 0.00000 0.00000 0.00000 4.19263 0.00000 0.00000 4.19263 0.00000 0.00000 0.00000 -8.38526 0.00000 0.00000 -8.38526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.317 0.000 0.000 806.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404525E-03 :DEN : DENSITY INTEGRALS = -12809.050746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48962 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22329 -0.48962 -0.73367 v5,v5c,v5x 0.13000 0.64132 -0.51132 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71250 -0.70148 v5,v5c,v5x 0.01102 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291680 -3.5291680 -3.5219397 -3.5219397 -3.5205406 :EIG00006: -3.5189404 -2.2573340 -2.2573087 -2.2560961 -2.2560069 :EIG00011: -2.2558632 -2.2558632 -2.2556187 -2.2556187 -2.2545163 :EIG00016: -2.2544743 -0.4890410 -0.3860011 0.0059385 0.1519527 :EIG00021: 0.1873019 0.1873019 0.2044117 0.2762607 0.2762607 :EIG00026: 0.2853133 0.3166972 0.3707417 0.3892616 0.3892616 :EIG00031: 0.4143530 0.4577499 0.5912952 0.5912952 0.6901805 :EIG00036: 0.7931849 0.7966274 0.8607737 0.8607737 0.8679095 :EIG00041: 1.1333865 1.1475488 1.1559768 1.3369402 1.3369402 :EIG00046: 1.3717244 1.4053296 1.4336368 1.4336368 1.4612686 :EIG00051: 1.5464716 1.5464716 1.6408156 1.6982714 1.7050487 :EIG00056: 1.7050487 1.7076041 1.7298860 1.7628644 1.8655417 :EIG00061: 1.9272486 1.9272486 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155672 0.210322 2.00000000 :BAN00023: 23 0.181247 0.225086 2.00000000 :BAN00024: 24 0.209358 0.291140 2.00000000 :BAN00025: 25 0.238641 0.291140 2.00000000 :BAN00026: 26 0.239247 0.321977 2.00000000 :BAN00027: 27 0.264487 0.329186 2.00000000 :BAN00028: 28 0.272932 0.370751 1.96171156 :BAN00029: 29 0.314109 0.400294 1.89308017 :BAN00030: 30 0.315051 0.413562 1.81854929 :BAN00031: 31 0.345729 0.471205 0.21137480 :BAN00032: 32 0.346295 0.484616 0.11528418 :BAN00033: 33 0.420283 0.591295 0.00000000 :BAN00034: 34 0.420402 0.591295 0.00000000 :BAN00035: 35 0.678200 0.857379 0.00000000 :BAN00036: 36 0.679537 0.877186 0.00000000 :BAN00037: 37 0.699289 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2618 0.0328 2.1655 4.3544 0.0000 1.3605 1.1968 1.2973 2.4072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4577 0.1816 6.2020 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.311707 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6052 1.1499 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0145 -0.4419 9.9222 -2.2558 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7405 0.1770 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.505909 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094416130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421117218 Ry :2S 001: 2S -59.345829538 Ry :2PP001: 2P* -51.047915852 Ry :2P 001: 2P -50.130505104 Ry :3S 001: 3S -6.017480242 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.226 0.000 0.000 -855.226 :1S 002: 1S -2322.267760832 Ry :2S 002: 2S -355.324031425 Ry :2PP002: 2P* -332.849173501 Ry :2P 002: 2P -312.674235002 Ry :3S 002: 3S -70.068310107 Ry :3PP002: 3P* -60.830449909 Ry :3P 002: 3P -57.070142955 Ry :3DD002: 3D* -40.782007524 Ry :3D 002: 3D -39.995725442 Ry :4S 002: 4S -11.267753595 Ry :4PP002: 4P* -8.093994697 Ry :4P 002: 4P -7.380559285 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858321 0.000000 14883.098032 14888.956354 :RTO002: 2 114.693583 0.000000 226135.403342 226250.096925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015237 :DIS : CHARGE DISTANCE ( 0.0018789 for atom 1 spin 1) 0.0017013 :BIG check (qbig,qrms,qtot) 0.626D-03 0.121D-02 0.170D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37637 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004006 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.8209 Expected 0.0947 Next 0.1096 All 0.8184 :INFO : Bounds 0.644D-01 0.200D+00 0.912D+00 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 4.750 RED 0.821 PRED 0.095 NEXT 0.110 :INFO : DMIXM and Projections 0.644D-01 0.110D+00 :DIRP : |BROYD|= 0.732D-03 |PRATT|= 0.362D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.157D-02 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.909 0.000 0.000 -48.909 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.909 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.909000000 partial forces ------- FeTe.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.29473 *10**21 V / m**2 V20 TOT/SRF= -0.25525 0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14737 0.00000 0.00000 0.14737 0.00000 0.00000 0.00000 0.14737 0.00000 0.00000 0.14737 0.00000 0.00000 0.00000 -0.29473 0.00000 0.00000 -0.29473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.39242 *10**21 V / m**2 V20 TOT/SRF= -7.26805 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19621 0.00000 0.00000 4.19621 0.00000 0.00000 0.00000 4.19621 0.00000 0.00000 4.19621 0.00000 0.00000 0.00000 -8.39242 0.00000 0.00000 -8.39242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.673 0.000 0.000 806.673 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404174E-03 :DEN : DENSITY INTEGRALS = -12809.040723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22319 -0.48949 -0.73370 v5,v5c,v5x 0.12993 0.64127 -0.51133 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70149 v5,v5c,v5x 0.01101 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291196 -3.5291196 -3.5218913 -3.5218913 -3.5204805 :EIG00006: -3.5188803 -2.2574230 -2.2573976 -2.2561844 -2.2560953 :EIG00011: -2.2559494 -2.2559494 -2.2557050 -2.2557050 -2.2546018 :EIG00016: -2.2545598 -0.4890615 -0.3860290 0.0059430 0.1519914 :EIG00021: 0.1873351 0.1873351 0.2044669 0.2762747 0.2762747 :EIG00026: 0.2853537 0.3167485 0.3707936 0.3892847 0.3892847 :EIG00031: 0.4144039 0.4577282 0.5912813 0.5912813 0.6901798 :EIG00036: 0.7931962 0.7966314 0.8607820 0.8607820 0.8679066 :EIG00041: 1.1333881 1.1475470 1.1559654 1.3369532 1.3369532 :EIG00046: 1.3716899 1.4053022 1.4336089 1.4336089 1.4612585 :EIG00051: 1.5464571 1.5464571 1.6408171 1.6982545 1.7050365 :EIG00056: 1.7050365 1.7076159 1.7298763 1.7628771 1.8655465 :EIG00061: 1.9272481 1.9272481 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155682 0.210326 2.00000000 :BAN00023: 23 0.181254 0.225080 2.00000000 :BAN00024: 24 0.209358 0.291168 2.00000000 :BAN00025: 25 0.238692 0.291168 2.00000000 :BAN00026: 26 0.239296 0.322029 2.00000000 :BAN00027: 27 0.264538 0.329208 2.00000000 :BAN00028: 28 0.272982 0.370803 1.96176834 :BAN00029: 29 0.314166 0.400314 1.89291493 :BAN00030: 30 0.315107 0.413581 1.81850514 :BAN00031: 31 0.345782 0.471214 0.21147317 :BAN00032: 32 0.346348 0.484620 0.11533841 :BAN00033: 33 0.420322 0.591281 0.00000000 :BAN00034: 34 0.420440 0.591281 0.00000000 :BAN00035: 35 0.678203 0.857371 0.00000000 :BAN00036: 36 0.679539 0.877181 0.00000000 :BAN00037: 37 0.699292 0.914547 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2614 0.0328 2.1655 4.3543 0.0000 1.3604 1.1967 1.2973 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1816 6.2016 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.307566 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7553 9.9766 0.0152 0.6053 1.1501 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7408 0.1770 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.501130 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094950400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421130026 Ry :2S 001: 2S -59.345829289 Ry :2PP001: 2P* -51.047918221 Ry :2P 001: 2P -50.130507227 Ry :3S 001: 3S -6.017429855 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.632 0.000 0.000 -855.632 :1S 002: 1S -2322.267932392 Ry :2S 002: 2S -355.324188339 Ry :2PP002: 2P* -332.849333465 Ry :2P 002: 2P -312.674394059 Ry :3S 002: 3S -70.068440044 Ry :3PP002: 3P* -60.830580992 Ry :3P 002: 3P -57.070272891 Ry :3DD002: 3D* -40.782140707 Ry :3D 002: 3D -39.995858220 Ry :4S 002: 4S -11.267851548 Ry :4PP002: 4P* -8.094090698 Ry :4P 002: 4P -7.380653688 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857699 0.000000 14883.099729 14888.957429 :RTO002: 2 114.695980 0.000000 226135.407404 226250.103385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012014 :DIS : CHARGE DISTANCE ( 0.0014690 for atom 1 spin 1) 0.0013352 :BIG check (qbig,qrms,qtot) 0.490D-03 0.949D-03 0.134D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37647 DISTAN 0.0001499 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003217 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.7957 Expected 0.1096 Next 0.1518 All 0.8023 :INFO : Bounds 0.802D-01 0.200D+00 0.659D+00 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 4.616 RED 0.796 PRED 0.110 NEXT 0.152 :INFO : DMIXM and Projections 0.802D-01 0.152D+00 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.345D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.157D-02 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252000 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.959 0.000 0.000 -48.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.959000000 partial forces ------- FeTe.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.30357 *10**21 V / m**2 V20 TOT/SRF= -0.26290 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15179 0.00000 0.00000 0.15179 0.00000 0.00000 0.00000 0.15179 0.00000 0.00000 0.15179 0.00000 0.00000 0.00000 -0.30357 0.00000 0.00000 -0.30357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.39506 *10**21 V / m**2 V20 TOT/SRF= -7.27033 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19753 0.00000 0.00000 4.19753 0.00000 0.00000 0.00000 4.19753 0.00000 0.00000 4.19753 0.00000 0.00000 0.00000 -8.39506 0.00000 0.00000 -8.39506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.243 0.000 0.000 806.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404038E-03 :DEN : DENSITY INTEGRALS = -12809.034811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48940 -0.73371 v5,v5c,v5x 0.12988 0.64122 -0.51135 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290793 -3.5290793 -3.5218509 -3.5218509 -3.5204334 :EIG00006: -3.5188332 -2.2574818 -2.2574565 -2.2562431 -2.2561539 :EIG00011: -2.2560055 -2.2560055 -2.2557611 -2.2557611 -2.2546570 :EIG00016: -2.2546150 -0.4890731 -0.3860458 0.0059497 0.1520254 :EIG00021: 0.1873633 0.1873633 0.2045136 0.2762886 0.2762886 :EIG00026: 0.2853864 0.3167898 0.3708371 0.3893046 0.3893046 :EIG00031: 0.4144464 0.4577139 0.5912730 0.5912730 0.6901841 :EIG00036: 0.7932093 0.7966350 0.8607922 0.8607922 0.8679059 :EIG00041: 1.1333922 1.1475471 1.1559561 1.3369666 1.3369666 :EIG00046: 1.3716640 1.4052828 1.4335890 1.4335890 1.4612539 :EIG00051: 1.5464494 1.5464494 1.6408217 1.6982423 1.7050300 :EIG00056: 1.7050300 1.7076290 1.7298713 1.7628925 1.8655533 :EIG00061: 1.9272487 1.9272487 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155693 0.210331 2.00000000 :BAN00023: 23 0.181262 0.225078 2.00000000 :BAN00024: 24 0.209361 0.291192 2.00000000 :BAN00025: 25 0.238734 0.291192 2.00000000 :BAN00026: 26 0.239337 0.322072 2.00000000 :BAN00027: 27 0.264581 0.329226 2.00000000 :BAN00028: 28 0.273022 0.370846 1.96181295 :BAN00029: 29 0.314213 0.400332 1.89277634 :BAN00030: 30 0.315154 0.413598 1.81847135 :BAN00031: 31 0.345825 0.471224 0.21155946 :BAN00032: 32 0.346390 0.484626 0.11537990 :BAN00033: 33 0.420353 0.591273 0.00000000 :BAN00034: 34 0.420471 0.591273 0.00000000 :BAN00035: 35 0.678208 0.857367 0.00000000 :BAN00036: 36 0.679544 0.877179 0.00000000 :BAN00037: 37 0.699296 0.914558 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2611 0.0328 2.1655 4.3543 0.0000 1.3604 1.1967 1.2973 2.4068 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1816 6.2013 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.305071 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3968 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7410 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.497053 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095043370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421140643 Ry :2S 001: 2S -59.345827158 Ry :2PP001: 2P* -51.047918383 Ry :2P 001: 2P -50.130507177 Ry :3S 001: 3S -6.017388554 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.442 0.000 0.000 -855.442 :1S 002: 1S -2322.268036545 Ry :2S 002: 2S -355.324283434 Ry :2PP002: 2P* -332.849430376 Ry :2P 002: 2P -312.674490427 Ry :3S 002: 3S -70.068520103 Ry :3PP002: 3P* -60.830661687 Ry :3P 002: 3P -57.070352962 Ry :3DD002: 3D* -40.782222513 Ry :3D 002: 3D -39.995939804 Ry :4S 002: 4S -11.267914649 Ry :4PP002: 4P* -8.094152749 Ry :4P 002: 4P -7.380714881 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857224 0.000000 14883.100541 14888.957765 :RTO002: 2 114.697568 0.000000 226135.409340 226250.106909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252000 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009544 :DIS : CHARGE DISTANCE ( 0.0011718 for atom 1 spin 1) 0.0010631 :BIG check (qbig,qrms,qtot) 0.391D-03 0.756D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001196 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002634 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.8086 Expected 0.1518 Next 0.2048 All 0.8179 :INFO : Bounds 0.981D-01 0.200D+00 0.488D+00 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 4.469 RED 0.809 PRED 0.152 NEXT 0.205 :INFO : DMIXM and Projections 0.981D-01 0.205D+00 :DIRP : |BROYD|= 0.451D-03 |PRATT|= 0.326D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.157D-02 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.199 0.000 0.000 -49.199 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.199 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.199000000 partial forces ------- FeTe.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40850E+00 :EFG001: EFG = -0.30767 *10**21 V / m**2 V20 TOT/SRF= -0.26645 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15383 0.00000 0.00000 0.15383 0.00000 0.00000 0.00000 0.15383 0.00000 0.00000 0.15383 0.00000 0.00000 0.00000 -0.30767 0.00000 0.00000 -0.30767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39943 *10**21 V / m**2 V20 TOT/SRF= -7.27412 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19971 0.00000 0.00000 4.19971 0.00000 0.00000 0.00000 4.19971 0.00000 0.00000 4.19971 0.00000 0.00000 0.00000 -8.39943 0.00000 0.00000 -8.39943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.027 0.000 0.000 805.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447466E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404263E-03 :DEN : DENSITY INTEGRALS = -12809.032343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48930 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22304 -0.48930 -0.73373 v5,v5c,v5x 0.12982 0.64118 -0.51135 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290393 -3.5290393 -3.5218109 -3.5218109 -3.5203898 :EIG00006: -3.5187896 -2.2575209 -2.2574956 -2.2562822 -2.2561931 :EIG00011: -2.2560407 -2.2560407 -2.2557963 -2.2557963 -2.2546908 :EIG00016: -2.2546488 -0.4890785 -0.3860552 0.0059596 0.1520627 :EIG00021: 0.1873928 0.1873928 0.2045615 0.2763050 0.2763050 :EIG00026: 0.2854180 0.3168294 0.3708812 0.3893251 0.3893251 :EIG00031: 0.4144891 0.4577023 0.5912673 0.5912673 0.6901940 :EIG00036: 0.7932260 0.7966385 0.8608056 0.8608056 0.8679066 :EIG00041: 1.1333982 1.1475478 1.1559460 1.3369835 1.3369835 :EIG00046: 1.3716410 1.4052658 1.4335711 1.4335711 1.4612545 :EIG00051: 1.5464452 1.5464452 1.6408265 1.6982306 1.7050262 :EIG00056: 1.7050262 1.7076468 1.7298687 1.7629122 1.8655639 :EIG00061: 1.9272502 1.9272502 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155707 0.210339 2.00000000 :BAN00023: 23 0.181272 0.225080 2.00000000 :BAN00024: 24 0.209365 0.291218 2.00000000 :BAN00025: 25 0.238776 0.291218 2.00000000 :BAN00026: 26 0.239378 0.322113 2.00000000 :BAN00027: 27 0.264625 0.329244 2.00000000 :BAN00028: 28 0.273063 0.370890 1.96185578 :BAN00029: 29 0.314261 0.400351 1.89263139 :BAN00030: 30 0.315200 0.413617 1.81844006 :BAN00031: 31 0.345867 0.471235 0.21165543 :BAN00032: 32 0.346432 0.484633 0.11541733 :BAN00033: 33 0.420383 0.591267 0.00000000 :BAN00034: 34 0.420501 0.591267 0.00000000 :BAN00035: 35 0.678214 0.857365 0.00000000 :BAN00036: 36 0.679549 0.877181 0.00000000 :BAN00037: 37 0.699302 0.914572 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86510 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2608 0.0328 2.1655 4.3543 0.0000 1.3603 1.1966 1.2973 2.4067 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4576 0.1817 6.2011 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.303749 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7412 0.1771 0.0544 0.2597 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.492938 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094679841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421134454 Ry :2S 001: 2S -59.345818632 Ry :2PP001: 2P* -51.047910790 Ry :2P 001: 2P -50.130499494 Ry :3S 001: 3S -6.017348812 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.673 0.000 0.000 -854.673 :1S 002: 1S -2322.268088209 Ry :2S 002: 2S -355.324330012 Ry :2PP002: 2P* -332.849477863 Ry :2P 002: 2P -312.674537639 Ry :3S 002: 3S -70.068561205 Ry :3PP002: 3P* -60.830703013 Ry :3P 002: 3P -57.070394107 Ry :3DD002: 3D* -40.782264126 Ry :3D 002: 3D -39.995981347 Ry :4S 002: 4S -11.267952761 Ry :4PP002: 4P* -8.094190694 Ry :4P 002: 4P -7.380752685 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856742 0.000000 14883.100781 14888.957523 :RTO002: 2 114.698480 0.000000 226135.409542 226250.108022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007258 :DIS : CHARGE DISTANCE ( 0.0009230 for atom 1 spin 1) 0.0008244 :BIG check (qbig,qrms,qtot) 0.308D-03 0.587D-03 0.824D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0000918 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002102 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.7829 Expected 0.2048 Next 0.2100 All 0.7966 :INFO : Bounds 0.123D+00 0.200D+00 0.476D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.396 RED 0.783 PRED 0.205 NEXT 0.210 :INFO : DMIXM and Projections 0.123D+00 0.210D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.309D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.755D-02 |PRATT|= 0.157D-02 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.646 0.000 0.000 -49.646 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.646 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.646000000 partial forces ------- FeTe.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.31594 *10**21 V / m**2 V20 TOT/SRF= -0.27362 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15797 0.00000 0.00000 0.15797 0.00000 0.00000 0.00000 0.15797 0.00000 0.00000 0.15797 0.00000 0.00000 0.00000 -0.31594 0.00000 0.00000 -0.31594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.41745 *10**21 V / m**2 V20 TOT/SRF= -7.28972 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20872 0.00000 0.00000 4.20872 0.00000 0.00000 0.00000 4.20872 0.00000 0.00000 4.20872 0.00000 0.00000 0.00000 -8.41745 0.00000 0.00000 -8.41745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.999 0.000 0.000 804.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405481E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405481E-03 :DEN : DENSITY INTEGRALS = -12809.028542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48900 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22278 -0.48900 -0.73379 v5,v5c,v5x 0.12967 0.64106 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288900 -3.5288900 -3.5216614 -3.5216614 -3.5202551 :EIG00006: -3.5186547 -2.2576348 -2.2576095 -2.2563956 -2.2563065 :EIG00011: -2.2561439 -2.2561439 -2.2558995 -2.2558995 -2.2547903 :EIG00016: -2.2547483 -0.4891046 -0.3860950 0.0059885 0.1521845 :EIG00021: 0.1874802 0.1874802 0.2047236 0.2763517 0.2763517 :EIG00026: 0.2855174 0.3169517 0.3710409 0.3893899 0.3893899 :EIG00031: 0.4146456 0.4576743 0.5912523 0.5912523 0.6902132 :EIG00036: 0.7932768 0.7966481 0.8608442 0.8608442 0.8678999 :EIG00041: 1.1334178 1.1475537 1.1559175 1.3370245 1.3370245 :EIG00046: 1.3715743 1.4052153 1.4335181 1.4335181 1.4612432 :EIG00051: 1.5464334 1.5464334 1.6408432 1.6981944 1.7050107 :EIG00056: 1.7050107 1.7076918 1.7298632 1.7629657 1.8655930 :EIG00061: 1.9272548 1.9272548 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210371 2.00000000 :BAN00023: 23 0.181299 0.225081 2.00000000 :BAN00024: 24 0.209383 0.291295 2.00000000 :BAN00025: 25 0.238911 0.291295 2.00000000 :BAN00026: 26 0.239510 0.322241 2.00000000 :BAN00027: 27 0.264768 0.329306 2.00000000 :BAN00028: 28 0.273190 0.371050 1.96200358 :BAN00029: 29 0.314414 0.400409 1.89203856 :BAN00030: 30 0.315356 0.413674 1.81837493 :BAN00031: 31 0.346000 0.471275 0.21203223 :BAN00032: 32 0.346564 0.484661 0.11556321 :BAN00033: 33 0.420489 0.591252 0.00000000 :BAN00034: 34 0.420605 0.591252 0.00000000 :BAN00035: 35 0.678234 0.857363 0.00000000 :BAN00036: 36 0.679567 0.877188 0.00000000 :BAN00037: 37 0.699323 0.914611 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2599 0.0328 2.1654 4.3542 0.0000 1.3601 1.1963 1.2971 2.4063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4576 0.1817 6.2001 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.306910 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1498 1.7418 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.479518 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093209879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421072832 Ry :2S 001: 2S -59.345752705 Ry :2PP001: 2P* -51.047847128 Ry :2P 001: 2P -50.130435610 Ry :3S 001: 3S -6.017207152 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.058 0.000 0.000 -855.058 :1S 002: 1S -2322.268180379 Ry :2S 002: 2S -355.324418289 Ry :2PP002: 2P* -332.849566441 Ry :2P 002: 2P -312.674626112 Ry :3S 002: 3S -70.068654824 Ry :3PP002: 3P* -60.830796393 Ry :3P 002: 3P -57.070487839 Ry :3DD002: 3D* -40.782356640 Ry :3D 002: 3D -39.996073974 Ry :4S 002: 4S -11.268059326 Ry :4PP002: 4P* -8.094297723 Ry :4P 002: 4P -7.380860128 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855407 0.000000 14883.101781 14888.957188 :RTO002: 2 114.701832 0.000000 226135.407579 226250.109411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0001954 for atom 1 spin 1) 0.0001185 :BIG check (qbig,qrms,qtot) 0.651D-04 0.999D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37677 DISTAN 0.0000318 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000378 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.2757 Expected 0.2100 Next 0.7415 All 0.1888 :INFO : Bounds 0.246D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 0.276 PRED 0.210 NEXT 0.742 :INFO : DMIXM and Projections 0.135D+00 0.742D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.115D-03 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.835D-03 |PRATT|= 0.323D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269906 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.059 0.000 0.000 -50.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.059000000 partial forces ------- FeTe.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40861E+00 :EFG001: EFG = -0.31013 *10**21 V / m**2 V20 TOT/SRF= -0.26858 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15507 0.00000 0.00000 0.15507 0.00000 0.00000 0.00000 0.15507 0.00000 0.00000 0.15507 0.00000 0.00000 0.00000 -0.31013 0.00000 0.00000 -0.31013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42092 *10**21 V / m**2 V20 TOT/SRF= -7.29273 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21046 0.00000 0.00000 4.21046 0.00000 0.00000 0.00000 4.21046 0.00000 0.00000 4.21046 0.00000 0.00000 0.00000 -8.42092 0.00000 0.00000 -8.42092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.343 0.000 0.000 808.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406200E-03 :DEN : DENSITY INTEGRALS = -12809.030888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12971 0.64111 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71250 -0.70152 v5,v5c,v5x 0.01097 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288975 -3.5288975 -3.5216687 -3.5216687 -3.5202767 :EIG00006: -3.5186763 -2.2576203 -2.2575950 -2.2563809 -2.2562918 :EIG00011: -2.2561310 -2.2561310 -2.2558866 -2.2558866 -2.2547782 :EIG00016: -2.2547362 -0.4891103 -0.3861004 0.0059837 0.1521691 :EIG00021: 0.1874615 0.1874615 0.2047061 0.2763389 0.2763389 :EIG00026: 0.2855036 0.3169323 0.3710306 0.3893791 0.3893791 :EIG00031: 0.4146360 0.4576855 0.5912539 0.5912539 0.6902004 :EIG00036: 0.7932672 0.7966454 0.8608369 0.8608369 0.8678936 :EIG00041: 1.1334166 1.1475576 1.1559241 1.3370098 1.3370098 :EIG00046: 1.3715874 1.4052236 1.4335271 1.4335271 1.4612328 :EIG00051: 1.5464358 1.5464358 1.6408450 1.6982002 1.7050106 :EIG00056: 1.7050106 1.7076770 1.7298645 1.7629535 1.8655869 :EIG00061: 1.9272544 1.9272544 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210370 2.00000000 :BAN00023: 23 0.181290 0.225074 2.00000000 :BAN00024: 24 0.209383 0.291278 2.00000000 :BAN00025: 25 0.238893 0.291278 2.00000000 :BAN00026: 26 0.239493 0.322221 2.00000000 :BAN00027: 27 0.264748 0.329301 2.00000000 :BAN00028: 28 0.273171 0.371040 1.96198714 :BAN00029: 29 0.314395 0.400398 1.89202518 :BAN00030: 30 0.315339 0.413660 1.81840693 :BAN00031: 31 0.345980 0.471272 0.21202338 :BAN00032: 32 0.346545 0.484659 0.11555738 :BAN00033: 33 0.420480 0.591254 0.00000000 :BAN00034: 34 0.420597 0.591254 0.00000000 :BAN00035: 35 0.678232 0.857365 0.00000000 :BAN00036: 36 0.679566 0.877187 0.00000000 :BAN00037: 37 0.699323 0.914601 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1654 4.3542 0.0000 1.3602 1.1962 1.2971 2.4064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4576 0.1817 6.2002 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.311107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1498 1.7417 0.1771 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.480447 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093411299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8777508128 = 26.1734725872 sum_i Sigma_oo(i)*n(i)/2= 81.9103067958 *n/2= 81.9235784002 :EORB -0.741723039632 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421057868 Ry :2S 001: 2S -59.345740607 Ry :2PP001: 2P* -51.047834292 Ry :2P 001: 2P -50.130422842 Ry :3S 001: 3S -6.017217808 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.481 0.000 0.000 -857.481 :1S 002: 1S -2322.268127327 Ry :2S 002: 2S -355.324373748 Ry :2PP002: 2P* -332.849520135 Ry :2P 002: 2P -312.674580331 Ry :3S 002: 3S -70.068625147 Ry :3PP002: 3P* -60.830766097 Ry :3P 002: 3P -57.070458129 Ry :3DD002: 3D* -40.782325217 Ry :3D 002: 3D -39.996042763 Ry :4S 002: 4S -11.268042863 Ry :4PP002: 4P* -8.094281822 Ry :4P 002: 4P -7.380844723 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855697 0.000000 14883.101581 14888.957279 :RTO002: 2 114.702093 0.000000 226135.405938 226250.108031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000348 :DIS : CHARGE DISTANCE ( 0.0001590 for atom 1 spin 1) 0.0000969 :BIG check (qbig,qrms,qtot) 0.530D-04 0.814D-04 0.969D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37683 DISTAN 0.0000186 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000282 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.6709 Expected 0.7415 Next 0.7246 All 0.7295 :INFO : Bounds 0.185D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 4.239 RED 0.671 PRED 0.742 NEXT 0.725 :INFO : DMIXM and Projections 0.138D+00 0.725D+00 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.676D-04 ANGLE= 61.6 DEGREES :DIRB : |BROYD|= 0.832D-03 |PRATT|= 0.241D-03 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.138 0.000 0.000 -49.138 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.138 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.138000000 partial forces ------- FeTe.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40860E+00 :EFG001: EFG = -0.31134 *10**21 V / m**2 V20 TOT/SRF= -0.26963 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15567 0.00000 0.00000 0.15567 0.00000 0.00000 0.00000 0.15567 0.00000 0.00000 0.15567 0.00000 0.00000 0.00000 -0.31134 0.00000 0.00000 -0.31134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.42523 *10**21 V / m**2 V20 TOT/SRF= -7.29646 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21261 0.00000 0.00000 4.21261 0.00000 0.00000 0.00000 4.21261 0.00000 0.00000 4.21261 0.00000 0.00000 0.00000 -8.42523 0.00000 0.00000 -8.42523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.600 0.000 0.000 810.600 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406531E-03 :DEN : DENSITY INTEGRALS = -12809.029273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22280 -0.48902 -0.73378 v5,v5c,v5x 0.12973 0.64113 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71250 -0.70153 v5,v5c,v5x 0.01097 0.71250 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288814 -3.5288814 -3.5216524 -3.5216524 -3.5202679 :EIG00006: -3.5186675 -2.2576352 -2.2576099 -2.2563955 -2.2563063 :EIG00011: -2.2561475 -2.2561475 -2.2559031 -2.2559031 -2.2547955 :EIG00016: -2.2547535 -0.4891200 -0.3861117 0.0059804 0.1521709 :EIG00021: 0.1874621 0.1874621 0.2047141 0.2763369 0.2763369 :EIG00026: 0.2855099 0.3169387 0.3710443 0.3893823 0.3893823 :EIG00031: 0.4146508 0.4576868 0.5912544 0.5912544 0.6901898 :EIG00036: 0.7932627 0.7966477 0.8608332 0.8608332 0.8678905 :EIG00041: 1.1334149 1.1475592 1.1559293 1.3370028 1.3370028 :EIG00046: 1.3715883 1.4052235 1.4335272 1.4335272 1.4612234 :EIG00051: 1.5464332 1.5464332 1.6408411 1.6982017 1.7050067 :EIG00056: 1.7050067 1.7076688 1.7298646 1.7629416 1.8655815 :EIG00061: 1.9272558 1.9272558 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155744 0.210372 2.00000000 :BAN00023: 23 0.181289 0.225070 2.00000000 :BAN00024: 24 0.209385 0.291278 2.00000000 :BAN00025: 25 0.238900 0.291278 2.00000000 :BAN00026: 26 0.239499 0.322227 2.00000000 :BAN00027: 27 0.264752 0.329307 2.00000000 :BAN00028: 28 0.273175 0.371054 1.96199774 :BAN00029: 29 0.314402 0.400399 1.89196069 :BAN00030: 30 0.315348 0.413659 1.81841617 :BAN00031: 31 0.345989 0.471276 0.21204724 :BAN00032: 32 0.346553 0.484662 0.11557817 :BAN00033: 33 0.420491 0.591254 0.00000000 :BAN00034: 34 0.420607 0.591254 0.00000000 :BAN00035: 35 0.678232 0.857364 0.00000000 :BAN00036: 36 0.679566 0.877185 0.00000000 :BAN00037: 37 0.699327 0.914596 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314973 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484768 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094035248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421070952 Ry :2S 001: 2S -59.345733650 Ry :2PP001: 2P* -51.047829771 Ry :2P 001: 2P -50.130418103 Ry :3S 001: 3S -6.017203143 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.109 0.000 0.000 -859.109 :1S 002: 1S -2322.268148538 Ry :2S 002: 2S -355.324396404 Ry :2PP002: 2P* -332.849542576 Ry :2P 002: 2P -312.674602837 Ry :3S 002: 3S -70.068647910 Ry :3PP002: 3P* -60.830788868 Ry :3P 002: 3P -57.070480847 Ry :3DD002: 3D* -40.782348071 Ry :3D 002: 3D -39.996065604 Ry :4S 002: 4S -11.268060994 Ry :4PP002: 4P* -8.094299506 Ry :4P 002: 4P -7.380862065 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854779 0.000000 14883.102450 14888.957229 :RTO002: 2 114.698526 0.000000 226135.406673 226250.105199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007131 :DIS : CHARGE DISTANCE ( 0.0014491 for atom 1 spin 1) 0.0010811 :BIG check (qbig,qrms,qtot) 0.483D-03 0.808D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37691 DISTAN 0.0001289 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004186 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 11.5722 Expected 0.7246 Next 0.0522 All 14.3401 :INFO : Bounds 0.690D-01 0.200D+00 0.192D+01 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 11.572 PRED 0.725 NEXT 0.052 :INFO : DMIXM and Projections 0.690D-01 0.522D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.239D-03 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.470D-03 |PRATT|= 0.173D-02 ANGLE= 113.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.509 0.000 0.000 -48.509 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.509 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.509000000 partial forces ------- FeTe.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40861E+00 :EFG001: EFG = -0.31095 *10**21 V / m**2 V20 TOT/SRF= -0.26929 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15548 0.00000 0.00000 0.15548 0.00000 0.00000 0.00000 0.15548 0.00000 0.00000 0.15548 0.00000 0.00000 0.00000 -0.31095 0.00000 0.00000 -0.31095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42554 *10**21 V / m**2 V20 TOT/SRF= -7.29673 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21277 0.00000 0.00000 4.21277 0.00000 0.00000 0.00000 4.21277 0.00000 0.00000 4.21277 0.00000 0.00000 0.00000 -8.42554 0.00000 0.00000 -8.42554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.286 0.000 0.000 809.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445942E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406519E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406519E-03 :DEN : DENSITY INTEGRALS = -12809.030504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48902 -0.73378 v5,v5c,v5x 0.12972 0.64112 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71250 -0.70153 v5,v5c,v5x 0.01097 0.71250 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288930 -3.5288930 -3.5216641 -3.5216641 -3.5202743 :EIG00006: -3.5186739 -2.2576246 -2.2575992 -2.2563850 -2.2562959 :EIG00011: -2.2561350 -2.2561350 -2.2558906 -2.2558906 -2.2547821 :EIG00016: -2.2547402 -0.4891135 -0.3861042 0.0059834 0.1521700 :EIG00021: 0.1874611 0.1874611 0.2047080 0.2763378 0.2763378 :EIG00026: 0.2855057 0.3169342 0.3710348 0.3893795 0.3893795 :EIG00031: 0.4146398 0.4576868 0.5912535 0.5912535 0.6901971 :EIG00036: 0.7932660 0.7966461 0.8608360 0.8608360 0.8678922 :EIG00041: 1.1334167 1.1475588 1.1559258 1.3370076 1.3370076 :EIG00046: 1.3715884 1.4052231 1.4335270 1.4335270 1.4612290 :EIG00051: 1.5464352 1.5464352 1.6408447 1.6982007 1.7050093 :EIG00056: 1.7050093 1.7076749 1.7298642 1.7629508 1.8655863 :EIG00061: 1.9272547 1.9272547 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210371 2.00000000 :BAN00023: 23 0.181289 0.225073 2.00000000 :BAN00024: 24 0.209384 0.291277 2.00000000 :BAN00025: 25 0.238895 0.291277 2.00000000 :BAN00026: 26 0.239494 0.322222 2.00000000 :BAN00027: 27 0.264749 0.329303 2.00000000 :BAN00028: 28 0.273172 0.371044 1.96198965 :BAN00029: 29 0.314397 0.400398 1.89200167 :BAN00030: 30 0.315342 0.413659 1.81841278 :BAN00031: 31 0.345982 0.471273 0.21203292 :BAN00032: 32 0.346547 0.484660 0.11556298 :BAN00033: 33 0.420483 0.591254 0.00000000 :BAN00034: 34 0.420600 0.591254 0.00000000 :BAN00035: 35 0.678232 0.857365 0.00000000 :BAN00036: 36 0.679566 0.877187 0.00000000 :BAN00037: 37 0.699324 0.914600 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273772 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2618 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2021 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.313733 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484598 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093932024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421056354 Ry :2S 001: 2S -59.345737684 Ry :2PP001: 2P* -51.047831569 Ry :2P 001: 2P -50.130420099 Ry :3S 001: 3S -6.017213756 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.162 0.000 0.000 -858.162 :1S 002: 1S -2322.268134620 Ry :2S 002: 2S -355.324380541 Ry :2PP002: 2P* -332.849527056 Ry :2P 002: 2P -312.674587215 Ry :3S 002: 3S -70.068630702 Ry :3PP002: 3P* -60.830771703 Ry :3P 002: 3P -57.070463686 Ry :3DD002: 3D* -40.782330928 Ry :3D 002: 3D -39.996048456 Ry :4S 002: 4S -11.268047213 Ry :4PP002: 4P* -8.094286104 Ry :4P 002: 4P -7.380848948 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854748 0.000000 14883.101779 14888.956527 :RTO002: 2 114.697956 0.000000 226135.406214 226250.104169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3994556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007402 :DIS : CHARGE DISTANCE ( 0.0015422 for atom 1 spin 1) 0.0011412 :BIG check (qbig,qrms,qtot) 0.514D-03 0.855D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004304 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0131 Expected 0.0522 Next 0.0416 All 1.0275 :INFO : Bounds 0.671D-01 0.200D+00 0.240D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.411 RED 1.013 PRED 0.052 NEXT 0.042 :INFO : DMIXM and Projections 0.671D-01 0.416D-01 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.237D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.173D-02 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.876 0.000 0.000 -48.876 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.876 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.876000000 partial forces ------- FeTe.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31056 *10**21 V / m**2 V20 TOT/SRF= -0.26895 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15528 0.00000 0.00000 0.15528 0.00000 0.00000 0.00000 0.15528 0.00000 0.00000 0.15528 0.00000 0.00000 0.00000 -0.31056 0.00000 0.00000 -0.31056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.42138 *10**21 V / m**2 V20 TOT/SRF= -7.29313 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21069 0.00000 0.00000 4.21069 0.00000 0.00000 0.00000 4.21069 0.00000 0.00000 4.21069 0.00000 0.00000 0.00000 -8.42138 0.00000 0.00000 -8.42138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.849 0.000 0.000 809.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406241E-03 :DEN : DENSITY INTEGRALS = -12809.029338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288757 -3.5288757 -3.5216466 -3.5216466 -3.5202621 :EIG00006: -3.5186616 -2.2576328 -2.2576075 -2.2563932 -2.2563041 :EIG00011: -2.2561466 -2.2561466 -2.2559022 -2.2559022 -2.2547951 :EIG00016: -2.2547532 -0.4891183 -0.3861095 0.0059794 0.1521726 :EIG00021: 0.1874670 0.1874670 0.2047187 0.2763408 0.2763408 :EIG00026: 0.2855132 0.3169431 0.3710488 0.3893865 0.3893865 :EIG00031: 0.4146566 0.4576853 0.5912577 0.5912577 0.6901906 :EIG00036: 0.7932627 0.7966499 0.8608329 0.8608329 0.8678930 :EIG00041: 1.1334135 1.1475578 1.1559314 1.3370040 1.3370040 :EIG00046: 1.3715883 1.4052256 1.4335284 1.4335284 1.4612266 :EIG00051: 1.5464332 1.5464332 1.6408358 1.6982029 1.7050071 :EIG00056: 1.7050071 1.7076690 1.7298667 1.7629367 1.8655793 :EIG00061: 1.9272573 1.9272573 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155744 0.210373 2.00000000 :BAN00023: 23 0.181292 0.225073 2.00000000 :BAN00024: 24 0.209386 0.291282 2.00000000 :BAN00025: 25 0.238903 0.291282 2.00000000 :BAN00026: 26 0.239503 0.322232 2.00000000 :BAN00027: 27 0.264755 0.329309 2.00000000 :BAN00028: 28 0.273179 0.371058 1.96200232 :BAN00029: 29 0.314406 0.400403 1.89196016 :BAN00030: 30 0.315352 0.413663 1.81840919 :BAN00031: 31 0.345995 0.471278 0.21204418 :BAN00032: 32 0.346559 0.484665 0.11558415 :BAN00033: 33 0.420495 0.591258 0.00000000 :BAN00034: 34 0.420611 0.591258 0.00000000 :BAN00035: 35 0.678232 0.857364 0.00000000 :BAN00036: 36 0.679566 0.877185 0.00000000 :BAN00037: 37 0.699329 0.914597 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314691 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485504 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093853166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421087187 Ry :2S 001: 2S -59.345734230 Ry :2PP001: 2P* -51.047832198 Ry :2P 001: 2P -50.130420368 Ry :3S 001: 3S -6.017197032 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.526 0.000 0.000 -858.526 :1S 002: 1S -2322.268148144 Ry :2S 002: 2S -355.324397120 Ry :2PP002: 2P* -332.849543102 Ry :2P 002: 2P -312.674603420 Ry :3S 002: 3S -70.068649192 Ry :3PP002: 3P* -60.830790133 Ry :3P 002: 3P -57.070482100 Ry :3DD002: 3D* -40.782349348 Ry :3D 002: 3D -39.996066882 Ry :4S 002: 4S -11.268060354 Ry :4PP002: 4P* -8.094298701 Ry :4P 002: 4P -7.380861134 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854776 0.000000 14883.102767 14888.957543 :RTO002: 2 114.698367 0.000000 226135.406913 226250.105280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007184 :DIS : CHARGE DISTANCE ( 0.0014089 for atom 1 spin 1) 0.0010636 :BIG check (qbig,qrms,qtot) 0.470D-03 0.791D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0001252 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004016 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9533 Expected 0.0416 Next 0.0450 All 0.9338 :INFO : Bounds 0.719D-01 0.200D+00 0.222D+01 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 0.953 PRED 0.042 NEXT 0.045 :INFO : DMIXM and Projections 0.719D-01 0.450D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.252D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.487D-03 |PRATT|= 0.173D-02 ANGLE= 136.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.677 0.000 0.000 -48.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.677000000 partial forces ------- FeTe.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31060 *10**21 V / m**2 V20 TOT/SRF= -0.26899 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15530 0.00000 0.00000 0.15530 0.00000 0.00000 0.00000 0.15530 0.00000 0.00000 0.15530 0.00000 0.00000 0.00000 -0.31060 0.00000 0.00000 -0.31060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.42175 *10**21 V / m**2 V20 TOT/SRF= -7.29345 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21087 0.00000 0.00000 4.21087 0.00000 0.00000 0.00000 4.21087 0.00000 0.00000 4.21087 0.00000 0.00000 0.00000 -8.42175 0.00000 0.00000 -8.42175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.614 0.000 0.000 810.614 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406391E-03 :DEN : DENSITY INTEGRALS = -12809.028723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12973 0.64113 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71250 -0.70153 v5,v5c,v5x 0.01097 0.71250 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288821 -3.5288821 -3.5216531 -3.5216531 -3.5202688 :EIG00006: -3.5186684 -2.2576370 -2.2576117 -2.2563974 -2.2563082 :EIG00011: -2.2561507 -2.2561507 -2.2559063 -2.2559063 -2.2547991 :EIG00016: -2.2547572 -0.4891209 -0.3861125 0.0059784 0.1521681 :EIG00021: 0.1874611 0.1874611 0.2047123 0.2763362 0.2763362 :EIG00026: 0.2855088 0.3169375 0.3710427 0.3893820 0.3893820 :EIG00031: 0.4146500 0.4576862 0.5912551 0.5912551 0.6901880 :EIG00036: 0.7932606 0.7966480 0.8608315 0.8608315 0.8678909 :EIG00041: 1.1334135 1.1475585 1.1559306 1.3370013 1.3370013 :EIG00046: 1.3715886 1.4052249 1.4335283 1.4335283 1.4612233 :EIG00051: 1.5464325 1.5464325 1.6408392 1.6982025 1.7050066 :EIG00056: 1.7050066 1.7076664 1.7298649 1.7629377 1.8655789 :EIG00061: 1.9272560 1.9272560 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155742 0.210371 2.00000000 :BAN00023: 23 0.181288 0.225070 2.00000000 :BAN00024: 24 0.209385 0.291277 2.00000000 :BAN00025: 25 0.238898 0.291277 2.00000000 :BAN00026: 26 0.239497 0.322226 2.00000000 :BAN00027: 27 0.264750 0.329306 2.00000000 :BAN00028: 28 0.273173 0.371052 1.96199691 :BAN00029: 29 0.314400 0.400399 1.89197023 :BAN00030: 30 0.315346 0.413659 1.81841518 :BAN00031: 31 0.345988 0.471275 0.21203895 :BAN00032: 32 0.346553 0.484662 0.11557874 :BAN00033: 33 0.420490 0.591255 0.00000000 :BAN00034: 34 0.420607 0.591255 0.00000000 :BAN00035: 35 0.678231 0.857364 0.00000000 :BAN00036: 36 0.679565 0.877184 0.00000000 :BAN00037: 37 0.699327 0.914595 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314935 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485409 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094132263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421083328 Ry :2S 001: 2S -59.345736560 Ry :2PP001: 2P* -51.047833773 Ry :2P 001: 2P -50.130422010 Ry :3S 001: 3S -6.017203668 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.107 0.000 0.000 -859.107 :1S 002: 1S -2322.268151873 Ry :2S 002: 2S -355.324401015 Ry :2PP002: 2P* -332.849546948 Ry :2P 002: 2P -312.674607279 Ry :3S 002: 3S -70.068653615 Ry :3PP002: 3P* -60.830794535 Ry :3P 002: 3P -57.070486519 Ry :3DD002: 3D* -40.782353701 Ry :3D 002: 3D -39.996071242 Ry :4S 002: 4S -11.268064750 Ry :4PP002: 4P* -8.094303051 Ry :4P 002: 4P -7.380865453 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854808 0.000000 14883.102626 14888.957434 :RTO002: 2 114.698622 0.000000 226135.406818 226250.105440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3994930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007213 :DIS : CHARGE DISTANCE ( 0.0014403 for atom 1 spin 1) 0.0010808 :BIG check (qbig,qrms,qtot) 0.480D-03 0.805D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37686 DISTAN 0.0001269 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004106 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0183 Expected 0.0450 Next 0.0437 All 1.0223 :INFO : Bounds 0.703D-01 0.200D+00 0.229D+01 0.703D-01 :DIRM : MEMORY 8/8 RESCALE 4.584 RED 1.018 PRED 0.045 NEXT 0.044 :INFO : DMIXM and Projections 0.703D-01 0.437D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.255D-03 ANGLE= 114.7 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.173D-02 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.493 0.000 0.000 -48.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.493000000 partial forces ------- FeTe.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31294 *10**21 V / m**2 V20 TOT/SRF= -0.27102 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15647 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 0.15647 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 -0.31294 0.00000 0.00000 -0.31294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42611 *10**21 V / m**2 V20 TOT/SRF= -7.29723 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21305 0.00000 0.00000 4.21305 0.00000 0.00000 0.00000 4.21305 0.00000 0.00000 4.21305 0.00000 0.00000 0.00000 -8.42611 0.00000 0.00000 -8.42611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.105 0.000 0.000 810.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406298E-03 :DEN : DENSITY INTEGRALS = -12809.029239 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48902 -0.73378 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71250 -0.70153 v5,v5c,v5x 0.01097 0.71250 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288817 -3.5288817 -3.5216527 -3.5216527 -3.5202663 :EIG00006: -3.5186658 -2.2576308 -2.2576055 -2.2563911 -2.2563019 :EIG00011: -2.2561434 -2.2561434 -2.2558990 -2.2558990 -2.2547916 :EIG00016: -2.2547496 -0.4891178 -0.3861088 0.0059798 0.1521699 :EIG00021: 0.1874639 0.1874639 0.2047133 0.2763387 0.2763387 :EIG00026: 0.2855104 0.3169395 0.3710434 0.3893836 0.3893836 :EIG00031: 0.4146503 0.4576864 0.5912564 0.5912564 0.6901904 :EIG00036: 0.7932616 0.7966492 0.8608324 0.8608324 0.8678923 :EIG00041: 1.1334135 1.1475580 1.1559314 1.3370031 1.3370031 :EIG00046: 1.3715903 1.4052250 1.4335286 1.4335286 1.4612258 :EIG00051: 1.5464333 1.5464333 1.6408367 1.6982032 1.7050067 :EIG00056: 1.7050067 1.7076688 1.7298658 1.7629377 1.8655804 :EIG00061: 1.9272565 1.9272565 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155744 0.210372 2.00000000 :BAN00023: 23 0.181290 0.225072 2.00000000 :BAN00024: 24 0.209386 0.291279 2.00000000 :BAN00025: 25 0.238899 0.291279 2.00000000 :BAN00026: 26 0.239499 0.322228 2.00000000 :BAN00027: 27 0.264752 0.329307 2.00000000 :BAN00028: 28 0.273175 0.371053 1.96199722 :BAN00029: 29 0.314402 0.400401 1.89197615 :BAN00030: 30 0.315347 0.413661 1.81841288 :BAN00031: 31 0.345990 0.471277 0.21203592 :BAN00032: 32 0.346555 0.484663 0.11557782 :BAN00033: 33 0.420491 0.591256 0.00000000 :BAN00034: 34 0.420608 0.591256 0.00000000 :BAN00035: 35 0.678231 0.857365 0.00000000 :BAN00036: 36 0.679565 0.877185 0.00000000 :BAN00037: 37 0.699327 0.914596 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314318 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485219 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093923356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421078988 Ry :2S 001: 2S -59.345736600 Ry :2PP001: 2P* -51.047833335 Ry :2P 001: 2P -50.130421613 Ry :3S 001: 3S -6.017202737 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.709 0.000 0.000 -858.709 :1S 002: 1S -2322.268154926 Ry :2S 002: 2S -355.324400990 Ry :2PP002: 2P* -332.849547593 Ry :2P 002: 2P -312.674607728 Ry :3S 002: 3S -70.068648189 Ry :3PP002: 3P* -60.830789326 Ry :3P 002: 3P -57.070481132 Ry :3DD002: 3D* -40.782348899 Ry :3D 002: 3D -39.996066369 Ry :4S 002: 4S -11.268057345 Ry :4PP002: 4P* -8.094295716 Ry :4P 002: 4P -7.380858147 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854793 0.000000 14883.102716 14888.957509 :RTO002: 2 114.698258 0.000000 226135.407371 226250.105629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007374 :DIS : CHARGE DISTANCE ( 0.0014458 for atom 1 spin 1) 0.0010916 :BIG check (qbig,qrms,qtot) 0.482D-03 0.811D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0001294 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004118 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0115 Expected 0.0437 Next 0.0432 All 1.0034 :INFO : Bounds 0.701D-01 0.200D+00 0.232D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.671 RED 1.011 PRED 0.044 NEXT 0.043 :INFO : DMIXM and Projections 0.701D-01 0.432D-01 :DIRP : |BROYD|= 0.797D-04 |PRATT|= 0.264D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.173D-02 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.604 0.000 0.000 -48.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.604000000 partial forces ------- FeTe.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31128 *10**21 V / m**2 V20 TOT/SRF= -0.26958 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15564 0.00000 0.00000 0.15564 0.00000 0.00000 0.00000 0.15564 0.00000 0.00000 0.15564 0.00000 0.00000 0.00000 -0.31128 0.00000 0.00000 -0.31128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42449 *10**21 V / m**2 V20 TOT/SRF= -7.29583 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21225 0.00000 0.00000 4.21225 0.00000 0.00000 0.00000 4.21225 0.00000 0.00000 4.21225 0.00000 0.00000 0.00000 -8.42449 0.00000 0.00000 -8.42449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.939 0.000 0.000 809.939 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406361E-03 :DEN : DENSITY INTEGRALS = -12809.029886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288794 -3.5288794 -3.5216504 -3.5216504 -3.5202651 :EIG00006: -3.5186647 -2.2576279 -2.2576026 -2.2563883 -2.2562991 :EIG00011: -2.2561408 -2.2561408 -2.2558964 -2.2558964 -2.2547890 :EIG00016: -2.2547470 -0.4891168 -0.3861077 0.0059803 0.1521713 :EIG00021: 0.1874650 0.1874650 0.2047152 0.2763399 0.2763399 :EIG00026: 0.2855113 0.3169406 0.3710455 0.3893847 0.3893847 :EIG00031: 0.4146526 0.4576870 0.5912576 0.5912576 0.6901914 :EIG00036: 0.7932629 0.7966495 0.8608330 0.8608330 0.8678927 :EIG00041: 1.1334142 1.1475583 1.1559314 1.3370038 1.3370038 :EIG00046: 1.3715904 1.4052258 1.4335292 1.4335292 1.4612266 :EIG00051: 1.5464342 1.5464342 1.6408373 1.6982035 1.7050075 :EIG00056: 1.7050075 1.7076696 1.7298667 1.7629386 1.8655808 :EIG00061: 1.9272569 1.9272569 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155744 0.210373 2.00000000 :BAN00023: 23 0.181291 0.225073 2.00000000 :BAN00024: 24 0.209387 0.291281 2.00000000 :BAN00025: 25 0.238901 0.291281 2.00000000 :BAN00026: 26 0.239500 0.322229 2.00000000 :BAN00027: 27 0.264753 0.329308 2.00000000 :BAN00028: 28 0.273176 0.371055 1.96199843 :BAN00029: 29 0.314404 0.400402 1.89196874 :BAN00030: 30 0.315349 0.413662 1.81841315 :BAN00031: 31 0.345992 0.471278 0.21204021 :BAN00032: 32 0.346556 0.484664 0.11557946 :BAN00033: 33 0.420492 0.591258 0.00000000 :BAN00034: 34 0.420609 0.591258 0.00000000 :BAN00035: 35 0.678232 0.857365 0.00000000 :BAN00036: 36 0.679566 0.877186 0.00000000 :BAN00037: 37 0.699328 0.914597 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314628 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485286 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093813655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421076411 Ry :2S 001: 2S -59.345732721 Ry :2PP001: 2P* -51.047829559 Ry :2P 001: 2P -50.130417829 Ry :3S 001: 3S -6.017200632 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.590 0.000 0.000 -858.590 :1S 002: 1S -2322.268144698 Ry :2S 002: 2S -355.324392176 Ry :2PP002: 2P* -332.849538469 Ry :2P 002: 2P -312.674598696 Ry :3S 002: 3S -70.068642188 Ry :3PP002: 3P* -60.830783207 Ry :3P 002: 3P -57.070475125 Ry :3DD002: 3D* -40.782342554 Ry :3D 002: 3D -39.996060065 Ry :4S 002: 4S -11.268053996 Ry :4PP002: 4P* -8.094292494 Ry :4P 002: 4P -7.380855034 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854797 0.000000 14883.102582 14888.957379 :RTO002: 2 114.698194 0.000000 226135.406952 226250.105146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007353 :DIS : CHARGE DISTANCE ( 0.0014370 for atom 1 spin 1) 0.0010862 :BIG check (qbig,qrms,qtot) 0.479D-03 0.807D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001280 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004097 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.9919 Expected 0.0432 Next 0.0437 All 0.9948 :INFO : Bounds 0.705D-01 0.200D+00 0.229D+01 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 0.992 PRED 0.043 NEXT 0.044 :INFO : DMIXM and Projections 0.705D-01 0.437D-01 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.267D-03 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.533D-04 |PRATT|= 0.173D-02 ANGLE= 122.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.651 0.000 0.000 -48.651 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.651000000 partial forces ------- FeTe.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31126 *10**21 V / m**2 V20 TOT/SRF= -0.26956 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15563 0.00000 0.00000 0.15563 0.00000 0.00000 0.00000 0.15563 0.00000 0.00000 0.15563 0.00000 0.00000 0.00000 -0.31126 0.00000 0.00000 -0.31126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42425 *10**21 V / m**2 V20 TOT/SRF= -7.29561 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21212 0.00000 0.00000 4.21212 0.00000 0.00000 0.00000 4.21212 0.00000 0.00000 4.21212 0.00000 0.00000 0.00000 -8.42425 0.00000 0.00000 -8.42425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.862 0.000 0.000 809.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406378E-03 :DEN : DENSITY INTEGRALS = -12809.029924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288797 -3.5288797 -3.5216507 -3.5216507 -3.5202650 :EIG00006: -3.5186646 -2.2576272 -2.2576019 -2.2563876 -2.2562984 :EIG00011: -2.2561400 -2.2561400 -2.2558956 -2.2558956 -2.2547882 :EIG00016: -2.2547462 -0.4891164 -0.3861072 0.0059804 0.1521712 :EIG00021: 0.1874651 0.1874651 0.2047148 0.2763401 0.2763401 :EIG00026: 0.2855114 0.3169406 0.3710452 0.3893848 0.3893848 :EIG00031: 0.4146521 0.4576872 0.5912579 0.5912579 0.6901918 :EIG00036: 0.7932632 0.7966496 0.8608331 0.8608331 0.8678930 :EIG00041: 1.1334145 1.1475584 1.1559313 1.3370039 1.3370039 :EIG00046: 1.3715905 1.4052260 1.4335294 1.4335294 1.4612269 :EIG00051: 1.5464345 1.5464345 1.6408377 1.6982037 1.7050078 :EIG00056: 1.7050078 1.7076699 1.7298668 1.7629392 1.8655811 :EIG00061: 1.9272569 1.9272569 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155745 0.210373 2.00000000 :BAN00023: 23 0.181292 0.225073 2.00000000 :BAN00024: 24 0.209387 0.291281 2.00000000 :BAN00025: 25 0.238901 0.291281 2.00000000 :BAN00026: 26 0.239500 0.322229 2.00000000 :BAN00027: 27 0.264753 0.329308 2.00000000 :BAN00028: 28 0.273176 0.371054 1.96199797 :BAN00029: 29 0.314403 0.400402 1.89197092 :BAN00030: 30 0.315349 0.413662 1.81841342 :BAN00031: 31 0.345991 0.471278 0.21203883 :BAN00032: 32 0.346556 0.484664 0.11557887 :BAN00033: 33 0.420492 0.591258 0.00000000 :BAN00034: 34 0.420609 0.591258 0.00000000 :BAN00035: 35 0.678232 0.857365 0.00000000 :BAN00036: 36 0.679566 0.877186 0.00000000 :BAN00037: 37 0.699328 0.914597 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314524 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026484 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485296 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093798049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421074895 Ry :2S 001: 2S -59.345731897 Ry :2PP001: 2P* -51.047828639 Ry :2P 001: 2P -50.130416917 Ry :3S 001: 3S -6.017200772 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.534 0.000 0.000 -858.534 :1S 002: 1S -2322.268145678 Ry :2S 002: 2S -355.324392747 Ry :2PP002: 2P* -332.849539127 Ry :2P 002: 2P -312.674599328 Ry :3S 002: 3S -70.068642013 Ry :3PP002: 3P* -60.830783063 Ry :3P 002: 3P -57.070474952 Ry :3DD002: 3D* -40.782342467 Ry :3D 002: 3D -39.996059968 Ry :4S 002: 4S -11.268053288 Ry :4PP002: 4P* -8.094291776 Ry :4P 002: 4P -7.380854304 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854801 0.000000 14883.102532 14888.957333 :RTO002: 2 114.698160 0.000000 226135.407011 226250.105171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007387 :DIS : CHARGE DISTANCE ( 0.0014394 for atom 1 spin 1) 0.0010890 :BIG check (qbig,qrms,qtot) 0.480D-03 0.809D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001282 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004105 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 1.0015 Expected 0.0437 Next 0.0436 All 1.0018 :INFO : Bounds 0.703D-01 0.200D+00 0.229D+01 0.703D-01 :DIRM : MEMORY 8/8 RESCALE 4.838 RED 1.002 PRED 0.044 NEXT 0.044 :INFO : DMIXM and Projections 0.703D-01 0.436D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.271D-03 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.816D-04 |PRATT|= 0.173D-02 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.672 0.000 0.000 -48.672 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.672 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.672000000 partial forces ------- FeTe.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40859E+00 :EFG001: EFG = -0.31096 *10**21 V / m**2 V20 TOT/SRF= -0.26930 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15548 0.00000 0.00000 0.15548 0.00000 0.00000 0.00000 0.15548 0.00000 0.00000 0.15548 0.00000 0.00000 0.00000 -0.31096 0.00000 0.00000 -0.31096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10672E+00 :EFG002: EFG = -8.42450 *10**21 V / m**2 V20 TOT/SRF= -7.29583 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21225 0.00000 0.00000 4.21225 0.00000 0.00000 0.00000 4.21225 0.00000 0.00000 4.21225 0.00000 0.00000 0.00000 -8.42450 0.00000 0.00000 -8.42450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.902 0.000 0.000 809.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406372E-03 :DEN : DENSITY INTEGRALS = -12809.030076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22281 -0.48903 -0.73378 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288786 -3.5288786 -3.5216496 -3.5216496 -3.5202646 :EIG00006: -3.5186641 -2.2576272 -2.2576018 -2.2563875 -2.2562984 :EIG00011: -2.2561400 -2.2561400 -2.2558956 -2.2558956 -2.2547881 :EIG00016: -2.2547462 -0.4891166 -0.3861075 0.0059804 0.1521717 :EIG00021: 0.1874655 0.1874655 0.2047158 0.2763402 0.2763402 :EIG00026: 0.2855117 0.3169410 0.3710462 0.3893851 0.3893851 :EIG00031: 0.4146533 0.4576871 0.5912579 0.5912579 0.6901916 :EIG00036: 0.7932631 0.7966496 0.8608332 0.8608332 0.8678928 :EIG00041: 1.1334144 1.1475584 1.1559314 1.3370040 1.3370040 :EIG00046: 1.3715904 1.4052260 1.4335293 1.4335293 1.4612269 :EIG00051: 1.5464344 1.5464344 1.6408372 1.6982035 1.7050076 :EIG00056: 1.7050076 1.7076698 1.7298669 1.7629386 1.8655809 :EIG00061: 1.9272571 1.9272571 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155745 0.210374 2.00000000 :BAN00023: 23 0.181292 0.225073 2.00000000 :BAN00024: 24 0.209387 0.291281 2.00000000 :BAN00025: 25 0.238901 0.291281 2.00000000 :BAN00026: 26 0.239501 0.322230 2.00000000 :BAN00027: 27 0.264754 0.329309 2.00000000 :BAN00028: 28 0.273177 0.371055 1.96199887 :BAN00029: 29 0.314404 0.400402 1.89196695 :BAN00030: 30 0.315349 0.413662 1.81841296 :BAN00031: 31 0.345992 0.471278 0.21204121 :BAN00032: 32 0.346557 0.484665 0.11558000 :BAN00033: 33 0.420493 0.591258 0.00000000 :BAN00034: 34 0.420609 0.591258 0.00000000 :BAN00035: 35 0.678232 0.857365 0.00000000 :BAN00036: 36 0.679566 0.877186 0.00000000 :BAN00037: 37 0.699328 0.914597 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2617 0.0328 2.1654 4.3542 0.0000 1.3558 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2020 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.314672 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485267 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093779050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421075359 Ry :2S 001: 2S -59.345731634 Ry :2PP001: 2P* -51.047828466 Ry :2P 001: 2P -50.130416736 Ry :3S 001: 3S -6.017199931 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.562 0.000 0.000 -858.562 :1S 002: 1S -2322.268141942 Ry :2S 002: 2S -355.324389733 Ry :2PP002: 2P* -332.849535956 Ry :2P 002: 2P -312.674596203 Ry :3S 002: 3S -70.068640414 Ry :3PP002: 3P* -60.830781405 Ry :3P 002: 3P -57.070473351 Ry :3DD002: 3D* -40.782340697 Ry :3D 002: 3D -39.996058218 Ry :4S 002: 4S -11.268052989 Ry :4PP002: 4P* -8.094291530 Ry :4P 002: 4P -7.380854105 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854796 0.000000 14883.102554 14888.957350 :RTO002: 2 114.698174 0.000000 226135.406838 226250.105012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007341 :DIS : CHARGE DISTANCE ( 0.0014340 for atom 1 spin 1) 0.0010841 :BIG check (qbig,qrms,qtot) 0.478D-03 0.806D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004089 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.9961 Expected 0.0436 Next 0.0425 All 0.9961 :INFO : Bounds 0.706D-01 0.200D+00 0.236D+01 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 5.230 RED 0.996 PRED 0.044 NEXT 0.042 :INFO : DMIXM and Projections 0.706D-01 0.425D-01 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.293D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.174D-02 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.660 0.000 0.000 -48.660 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.660000000 partial forces ------- FeTe.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40860E+00 :EFG001: EFG = -0.30832 *10**21 V / m**2 V20 TOT/SRF= -0.26702 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15416 0.00000 0.00000 0.15416 0.00000 0.00000 0.00000 0.15416 0.00000 0.00000 0.15416 0.00000 0.00000 0.00000 -0.30832 0.00000 0.00000 -0.30832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10671E+00 :EFG002: EFG = -8.42763 *10**21 V / m**2 V20 TOT/SRF= -7.29854 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21381 0.00000 0.00000 4.21381 0.00000 0.00000 0.00000 4.21381 0.00000 0.00000 4.21381 0.00000 0.00000 0.00000 -8.42763 0.00000 0.00000 -8.42763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.693 0.000 0.000 809.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4406263E-03 :DEN : DENSITY INTEGRALS = -12809.030529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22280 -0.48903 -0.73377 v5,v5c,v5x 0.12973 0.64112 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288607 -3.5288607 -3.5216315 -3.5216315 -3.5202415 :EIG00006: -3.5186410 -2.2576342 -2.2576089 -2.2563948 -2.2563056 :EIG00011: -2.2561471 -2.2561471 -2.2559027 -2.2559027 -2.2547954 :EIG00016: -2.2547534 -0.4891190 -0.3861106 0.0059807 0.1521787 :EIG00021: 0.1874775 0.1874775 0.2047294 0.2763477 0.2763477 :EIG00026: 0.2855253 0.3169570 0.3710605 0.3893963 0.3893963 :EIG00031: 0.4146700 0.4576861 0.5912623 0.5912623 0.6901906 :EIG00036: 0.7932637 0.7966539 0.8608343 0.8608343 0.8678947 :EIG00041: 1.1334143 1.1475589 1.1559350 1.3370064 1.3370064 :EIG00046: 1.3715885 1.4052273 1.4335288 1.4335288 1.4612285 :EIG00051: 1.5464346 1.5464346 1.6408311 1.6982040 1.7050077 :EIG00056: 1.7050077 1.7076698 1.7298702 1.7629317 1.8655789 :EIG00061: 1.9272613 1.9272613 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155746 0.210378 2.00000000 :BAN00023: 23 0.181298 0.225075 2.00000000 :BAN00024: 24 0.209391 0.291292 2.00000000 :BAN00025: 25 0.238915 0.291292 2.00000000 :BAN00026: 26 0.239514 0.322246 2.00000000 :BAN00027: 27 0.264766 0.329319 2.00000000 :BAN00028: 28 0.273191 0.371070 1.96201194 :BAN00029: 29 0.314419 0.400412 1.89195567 :BAN00030: 30 0.315364 0.413671 1.81839647 :BAN00031: 31 0.346012 0.471285 0.21203860 :BAN00032: 32 0.346576 0.484671 0.11559733 :BAN00033: 33 0.420507 0.591262 0.00000000 :BAN00034: 34 0.420623 0.591262 0.00000000 :BAN00035: 35 0.678235 0.857366 0.00000000 :BAN00036: 36 0.679569 0.877186 0.00000000 :BAN00037: 37 0.699333 0.914599 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86524 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2616 0.0328 2.1654 4.3542 0.0000 1.3557 1.1936 1.2988 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4575 0.1817 6.2019 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.312743 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7410 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484667 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093473779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421061009 Ry :2S 001: 2S -59.345709713 Ry :2PP001: 2P* -51.047807297 Ry :2P 001: 2P -50.130395502 Ry :3S 001: 3S -6.017179534 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.370 0.000 0.000 -858.370 :1S 002: 1S -2322.268140728 Ry :2S 002: 2S -355.324390793 Ry :2PP002: 2P* -332.849536503 Ry :2P 002: 2P -312.674596900 Ry :3S 002: 3S -70.068645786 Ry :3PP002: 3P* -60.830786607 Ry :3P 002: 3P -57.070478695 Ry :3DD002: 3D* -40.782345565 Ry :3D 002: 3D -39.996063143 Ry :4S 002: 4S -11.268060238 Ry :4PP002: 4P* -8.094298783 Ry :4P 002: 4P -7.380861378 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854741 0.000000 14883.102326 14888.957068 :RTO002: 2 114.698549 0.000000 226135.405720 226250.104268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006683 :DIS : CHARGE DISTANCE ( 0.0013124 for atom 1 spin 1) 0.0009904 :BIG check (qbig,qrms,qtot) 0.437D-03 0.736D-03 0.990D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0001157 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003735 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9097 Expected 0.0425 Next 0.1244 All 0.9132 :INFO : Bounds 0.773D-01 0.200D+00 0.804D+00 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 5.545 RED 0.910 PRED 0.042 NEXT 0.124 :INFO : DMIXM and Projections 0.773D-01 0.124D+00 :DIRP : |BROYD|= 0.369D-02 |PRATT|= 0.309D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.170D-01 |PRATT|= 0.174D-02 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.677 0.000 0.000 -48.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.677000000 partial forces ------- FeTe.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40863E+00 :EFG001: EFG = -0.28176 *10**21 V / m**2 V20 TOT/SRF= -0.24401 0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14088 0.00000 0.00000 0.14088 0.00000 0.00000 0.00000 0.14088 0.00000 0.00000 0.14088 0.00000 0.00000 0.00000 -0.28176 0.00000 0.00000 -0.28176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.44770 *10**21 V / m**2 V20 TOT/SRF= -7.31592 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22385 0.00000 0.00000 4.22385 0.00000 0.00000 0.00000 4.22385 0.00000 0.00000 4.22385 0.00000 0.00000 0.00000 -8.44770 0.00000 0.00000 -8.44770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.713 0.000 0.000 805.713 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404521E-03 :DEN : DENSITY INTEGRALS = -12809.035892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48908 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22275 -0.48908 -0.73367 v5,v5c,v5x 0.12969 0.64103 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286569 -3.5286569 -3.5214262 -3.5214262 -3.5200034 :EIG00006: -3.5184025 -2.2576959 -2.2576706 -2.2564590 -2.2563698 :EIG00011: -2.2562114 -2.2562114 -2.2559671 -2.2559671 -2.2548615 :EIG00016: -2.2548196 -0.4891357 -0.3861341 0.0059869 0.1522683 :EIG00021: 0.1876123 0.1876123 0.2048924 0.2764342 0.2764342 :EIG00026: 0.2856685 0.3171270 0.3712308 0.3895182 0.3895182 :EIG00031: 0.4148653 0.4576711 0.5913099 0.5913099 0.6901890 :EIG00036: 0.7932792 0.7966987 0.8608511 0.8608511 0.8679161 :EIG00041: 1.1334125 1.1475608 1.1559681 1.3370383 1.3370383 :EIG00046: 1.3715644 1.4052389 1.4335213 1.4335213 1.4612523 :EIG00051: 1.5464377 1.5464377 1.6407644 1.6982061 1.7050077 :EIG00056: 1.7050077 1.7076779 1.7299073 1.7628667 1.8655611 :EIG00061: 1.9273044 1.9273044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155768 0.210422 2.00000000 :BAN00023: 23 0.181365 0.225099 2.00000000 :BAN00024: 24 0.209439 0.291415 2.00000000 :BAN00025: 25 0.239067 0.291415 2.00000000 :BAN00026: 26 0.239665 0.322427 2.00000000 :BAN00027: 27 0.264907 0.329421 2.00000000 :BAN00028: 28 0.273343 0.371240 1.96216676 :BAN00029: 29 0.314589 0.400520 1.89172584 :BAN00030: 30 0.315532 0.413767 1.81822446 :BAN00031: 31 0.346224 0.471366 0.21208916 :BAN00032: 32 0.346788 0.484738 0.11579378 :BAN00033: 33 0.420660 0.591310 0.00000000 :BAN00034: 34 0.420776 0.591310 0.00000000 :BAN00035: 35 0.678269 0.857375 0.00000000 :BAN00036: 36 0.679602 0.877194 0.00000000 :BAN00037: 37 0.699386 0.914627 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86539 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2604 0.0328 2.1654 4.3542 0.0000 1.3556 1.1935 1.2986 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4575 0.1818 6.2007 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.297931 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9766 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1496 1.7416 0.1771 0.0544 0.2600 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.479235 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089701607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8462792959 = 26.1687188978 sum_i Sigma_oo(i)*n(i)/2= 81.8806183221 *n/2= 81.7031874814 :EORB -0.713952397344 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420961052 Ry :2S 001: 2S -59.345501696 Ry :2PP001: 2P* -51.047611062 Ry :2P 001: 2P -50.130198237 Ry :3S 001: 3S -6.016957154 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.088 0.000 0.000 -855.088 :1S 002: 1S -2322.268122921 Ry :2S 002: 2S -355.324395824 Ry :2PP002: 2P* -332.849536455 Ry :2P 002: 2P -312.674598342 Ry :3S 002: 3S -70.068692767 Ry :3PP002: 3P* -60.830831924 Ry :3P 002: 3P -57.070525394 Ry :3DD002: 3D* -40.782387688 Ry :3D 002: 3D -39.996105810 Ry :4S 002: 4S -11.268125233 Ry :4PP002: 4P* -8.094363805 Ry :4P 002: 4P -7.380926582 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854059 0.000000 14883.101310 14888.955368 :RTO002: 2 114.701518 0.000000 226135.396288 226250.097806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000367 :DIS : CHARGE DISTANCE ( 0.0000844 for atom 1 spin 1) 0.0000605 :BIG check (qbig,qrms,qtot) 0.281D-04 0.460D-04 0.605D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000316 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.3121 Expected 0.1244 Next 0.9935 All 0.1054 :INFO : Bounds 0.155D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.601 RED 0.312 PRED 0.124 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.144D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.238D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.242305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.375 0.000 0.000 -49.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.375000000 partial forces ------- FeTe.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40863E+00 :EFG001: EFG = -0.28260 *10**21 V / m**2 V20 TOT/SRF= -0.24474 0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14130 0.00000 0.00000 0.14130 0.00000 0.00000 0.00000 0.14130 0.00000 0.00000 0.14130 0.00000 0.00000 0.00000 -0.28260 0.00000 0.00000 -0.28260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.44603 *10**21 V / m**2 V20 TOT/SRF= -7.31447 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22301 0.00000 0.00000 4.22301 0.00000 0.00000 0.00000 4.22301 0.00000 0.00000 4.22301 0.00000 0.00000 0.00000 -8.44603 0.00000 0.00000 -8.44603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.018 0.000 0.000 806.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404381E-03 :DEN : DENSITY INTEGRALS = -12809.035253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48907 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22273 -0.48907 -0.73367 v5,v5c,v5x 0.12969 0.64103 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286531 -3.5286531 -3.5214224 -3.5214224 -3.5200083 :EIG00006: -3.5184074 -2.2576980 -2.2576727 -2.2564610 -2.2563719 :EIG00011: -2.2562129 -2.2562129 -2.2559686 -2.2559686 -2.2548627 :EIG00016: -2.2548207 -0.4891354 -0.3861339 0.0059888 0.1522735 :EIG00021: 0.1876123 0.1876123 0.2048982 0.2764342 0.2764342 :EIG00026: 0.2856663 0.3171245 0.3712363 0.3895175 0.3895175 :EIG00031: 0.4148702 0.4576715 0.5913083 0.5913083 0.6901908 :EIG00036: 0.7932827 0.7966961 0.8608535 0.8608535 0.8679135 :EIG00041: 1.1334134 1.1475610 1.1559650 1.3370392 1.3370392 :EIG00046: 1.3715623 1.4052366 1.4335193 1.4335193 1.4612515 :EIG00051: 1.5464383 1.5464383 1.6407688 1.6982036 1.7050073 :EIG00056: 1.7050073 1.7076794 1.7299072 1.7628733 1.8655632 :EIG00061: 1.9273031 1.9273031 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155771 0.210424 2.00000000 :BAN00023: 23 0.181364 0.225099 2.00000000 :BAN00024: 24 0.209439 0.291415 2.00000000 :BAN00025: 25 0.239069 0.291415 2.00000000 :BAN00026: 26 0.239666 0.322425 2.00000000 :BAN00027: 27 0.264910 0.329419 2.00000000 :BAN00028: 28 0.273344 0.371246 1.96217194 :BAN00029: 29 0.314591 0.400519 1.89168460 :BAN00030: 30 0.315535 0.413767 1.81823156 :BAN00031: 31 0.346224 0.471365 0.21212474 :BAN00032: 32 0.346788 0.484738 0.11579839 :BAN00033: 33 0.420660 0.591308 0.00000000 :BAN00034: 34 0.420776 0.591308 0.00000000 :BAN00035: 35 0.678270 0.857376 0.00000000 :BAN00036: 36 0.679602 0.877195 0.00000000 :BAN00037: 37 0.699386 0.914629 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86540 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2585 0.0328 2.1655 4.3542 0.0000 1.3550 1.1897 1.3008 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1988 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.350720 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1515 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7429 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.473512 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085493956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420963843 Ry :2S 001: 2S -59.345506946 Ry :2PP001: 2P* -51.047616245 Ry :2P 001: 2P -50.130203424 Ry :3S 001: 3S -6.016956569 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.364 0.000 0.000 -855.364 :1S 002: 1S -2322.268139997 Ry :2S 002: 2S -355.324408777 Ry :2PP002: 2P* -332.849550267 Ry :2P 002: 2P -312.674611899 Ry :3S 002: 3S -70.068698894 Ry :3PP002: 3P* -60.830838328 Ry :3P 002: 3P -57.070531558 Ry :3DD002: 3D* -40.782394591 Ry :3D 002: 3D -39.996112621 Ry :4S 002: 4S -11.268127386 Ry :4PP002: 4P* -8.094365868 Ry :4P 002: 4P -7.380928548 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854369 0.000000 14883.101506 14888.955875 :RTO002: 2 114.711855 0.000000 226135.397659 226250.109514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011738 :DIS : CHARGE DISTANCE ( 0.0014180 for atom 1 spin 1) 0.0012959 :BIG check (qbig,qrms,qtot) 0.473D-03 0.920D-03 0.130D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37606 DISTAN 0.0001883 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002725 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 6.6494 Expected 0.9935 Next 0.1314 All 7.3044 :INFO : Bounds 0.503D-01 0.200D+00 0.761D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 6.649 PRED 0.994 NEXT 0.131 :INFO : DMIXM and Projections 0.503D-01 0.131D+00 :DIRP : |BROYD|= 0.744D-04 |PRATT|= 0.259D-03 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.853D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258747 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.346 0.000 0.000 -49.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.346000000 partial forces ------- FeTe.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40863E+00 :EFG001: EFG = -0.28236 *10**21 V / m**2 V20 TOT/SRF= -0.24453 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14118 0.00000 0.00000 0.14118 0.00000 0.00000 0.00000 0.14118 0.00000 0.00000 0.14118 0.00000 0.00000 0.00000 -0.28236 0.00000 0.00000 -0.28236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.44658 *10**21 V / m**2 V20 TOT/SRF= -7.31496 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22329 0.00000 0.00000 4.22329 0.00000 0.00000 0.00000 4.22329 0.00000 0.00000 4.22329 0.00000 0.00000 0.00000 -8.44658 0.00000 0.00000 -8.44658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.934 0.000 0.000 805.934 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404410E-03 :DEN : DENSITY INTEGRALS = -12809.035572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48908 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22274 -0.48908 -0.73367 v5,v5c,v5x 0.12969 0.64103 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286588 -3.5286588 -3.5214282 -3.5214282 -3.5200098 :EIG00006: -3.5184090 -2.2576947 -2.2576694 -2.2564578 -2.2563686 :EIG00011: -2.2562101 -2.2562101 -2.2559657 -2.2559657 -2.2548601 :EIG00016: -2.2548181 -0.4891351 -0.3861334 0.0059874 0.1522684 :EIG00021: 0.1876100 0.1876100 0.2048918 0.2764328 0.2764328 :EIG00026: 0.2856648 0.3171226 0.3712298 0.3895159 0.3895159 :EIG00031: 0.4148640 0.4576719 0.5913089 0.5913089 0.6901895 :EIG00036: 0.7932799 0.7966969 0.8608516 0.8608516 0.8679147 :EIG00041: 1.1334126 1.1475608 1.1559667 1.3370378 1.3370378 :EIG00046: 1.3715645 1.4052383 1.4335211 1.4335211 1.4612517 :EIG00051: 1.5464382 1.5464382 1.6407669 1.6982054 1.7050076 :EIG00056: 1.7050076 1.7076778 1.7299070 1.7628697 1.8655617 :EIG00061: 1.9273033 1.9273033 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155769 0.210422 2.00000000 :BAN00023: 23 0.181363 0.225099 2.00000000 :BAN00024: 24 0.209438 0.291413 2.00000000 :BAN00025: 25 0.239065 0.291413 2.00000000 :BAN00026: 26 0.239663 0.322423 2.00000000 :BAN00027: 27 0.264905 0.329419 2.00000000 :BAN00028: 28 0.273341 0.371239 1.96216552 :BAN00029: 29 0.314586 0.400518 1.89171403 :BAN00030: 30 0.315530 0.413765 1.81822884 :BAN00031: 31 0.346220 0.471364 0.21212048 :BAN00032: 32 0.346784 0.484737 0.11577113 :BAN00033: 33 0.420657 0.591309 0.00000000 :BAN00034: 34 0.420773 0.591309 0.00000000 :BAN00035: 35 0.678269 0.857375 0.00000000 :BAN00036: 36 0.679602 0.877194 0.00000000 :BAN00037: 37 0.699385 0.914627 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86539 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46523 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2585 0.0328 2.1655 4.3542 0.0000 1.3550 1.1897 1.3008 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1988 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.349608 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1515 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7429 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.473978 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085549062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420967765 Ry :2S 001: 2S -59.345508969 Ry :2PP001: 2P* -51.047618392 Ry :2P 001: 2P -50.130205561 Ry :3S 001: 3S -6.016960783 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.274 0.000 0.000 -855.274 :1S 002: 1S -2322.268129437 Ry :2S 002: 2S -355.324400250 Ry :2PP002: 2P* -332.849541325 Ry :2P 002: 2P -312.674603080 Ry :3S 002: 3S -70.068693591 Ry :3PP002: 3P* -60.830832894 Ry :3P 002: 3P -57.070526238 Ry :3DD002: 3D* -40.782388926 Ry :3D 002: 3D -39.996107000 Ry :4S 002: 4S -11.268124059 Ry :4PP002: 4P* -8.094362597 Ry :4P 002: 4P -7.380925333 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854409 0.000000 14883.101450 14888.955860 :RTO002: 2 114.711812 0.000000 226135.397038 226250.108851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011560 :DIS : CHARGE DISTANCE ( 0.0013981 for atom 1 spin 1) 0.0012771 :BIG check (qbig,qrms,qtot) 0.466D-03 0.907D-03 0.128D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0001869 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002692 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9904 Expected 0.1314 Next 0.1195 All 0.9885 :INFO : Bounds 0.509D-01 0.200D+00 0.837D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.990 PRED 0.131 NEXT 0.119 :INFO : DMIXM and Projections 0.509D-01 0.119D+00 :DIRP : |BROYD|= 0.378D-03 |PRATT|= 0.250D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.845D-03 |PRATT|= 0.850D-03 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.340 0.000 0.000 -49.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.340000000 partial forces ------- FeTe.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.28455 *10**21 V / m**2 V20 TOT/SRF= -0.24642 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14227 0.00000 0.00000 0.14227 0.00000 0.00000 0.00000 0.14227 0.00000 0.00000 0.14227 0.00000 0.00000 0.00000 -0.28455 0.00000 0.00000 -0.28455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.44400 *10**21 V / m**2 V20 TOT/SRF= -7.31272 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22200 0.00000 0.00000 4.22200 0.00000 0.00000 0.00000 4.22200 0.00000 0.00000 4.22200 0.00000 0.00000 0.00000 -8.44400 0.00000 0.00000 -8.44400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.464 0.000 0.000 806.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404378E-03 :DEN : DENSITY INTEGRALS = -12809.033766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22270 -0.48902 -0.73367 v5,v5c,v5x 0.12967 0.64102 -0.51135 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71247 -0.70148 v5,v5c,v5x 0.01099 0.71247 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286399 -3.5286399 -3.5214093 -3.5214093 -3.5200111 :EIG00006: -3.5184102 -2.2577087 -2.2576834 -2.2564715 -2.2563824 :EIG00011: -2.2562216 -2.2562216 -2.2559773 -2.2559773 -2.2548708 :EIG00016: -2.2548288 -0.4891358 -0.3861355 0.0059936 0.1522890 :EIG00021: 0.1876166 0.1876166 0.2049160 0.2764365 0.2764365 :EIG00026: 0.2856666 0.3171254 0.3712535 0.3895192 0.3895192 :EIG00031: 0.4148856 0.4576700 0.5913041 0.5913041 0.6901955 :EIG00036: 0.7932919 0.7966914 0.8608597 0.8608597 0.8679086 :EIG00041: 1.1334158 1.1475614 1.1559573 1.3370436 1.3370436 :EIG00046: 1.3715547 1.4052294 1.4335126 1.4335126 1.4612499 :EIG00051: 1.5464385 1.5464385 1.6407774 1.6981968 1.7050058 :EIG00056: 1.7050058 1.7076849 1.7299065 1.7628886 1.8655690 :EIG00061: 1.9273009 1.9273009 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155778 0.210427 2.00000000 :BAN00023: 23 0.181364 0.225099 2.00000000 :BAN00024: 24 0.209440 0.291419 2.00000000 :BAN00025: 25 0.239078 0.291419 2.00000000 :BAN00026: 26 0.239675 0.322428 2.00000000 :BAN00027: 27 0.264924 0.329419 2.00000000 :BAN00028: 28 0.273352 0.371263 1.96218625 :BAN00029: 29 0.314601 0.400521 1.89156890 :BAN00030: 30 0.315548 0.413770 1.81823546 :BAN00031: 31 0.346229 0.471366 0.21220044 :BAN00032: 32 0.346793 0.484738 0.11580895 :BAN00033: 33 0.420664 0.591304 0.00000000 :BAN00034: 34 0.420779 0.591304 0.00000000 :BAN00035: 35 0.678272 0.857375 0.00000000 :BAN00036: 36 0.679604 0.877196 0.00000000 :BAN00037: 37 0.699386 0.914634 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86541 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2584 0.0328 2.1655 4.3542 0.0000 1.3551 1.1896 1.3008 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1987 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.355099 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1515 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7429 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.471966 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085444971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420956343 Ry :2S 001: 2S -59.345509937 Ry :2PP001: 2P* -51.047618439 Ry :2P 001: 2P -50.130205684 Ry :3S 001: 3S -6.016949554 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.807 0.000 0.000 -855.807 :1S 002: 1S -2322.268180153 Ry :2S 002: 2S -355.324440492 Ry :2PP002: 2P* -332.849583712 Ry :2P 002: 2P -312.674644831 Ry :3S 002: 3S -70.068717165 Ry :3PP002: 3P* -60.830857145 Ry :3P 002: 3P -57.070549904 Ry :3DD002: 3D* -40.782414369 Ry :3D 002: 3D -39.996132221 Ry :4S 002: 4S -11.268137877 Ry :4PP002: 4P* -8.094376167 Ry :4P 002: 4P -7.380938649 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854233 0.000000 14883.101785 14888.956018 :RTO002: 2 114.711921 0.000000 226135.400249 226250.112170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012197 :DIS : CHARGE DISTANCE ( 0.0014870 for atom 1 spin 1) 0.0013533 :BIG check (qbig,qrms,qtot) 0.496D-03 0.962D-03 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37612 DISTAN 0.0001928 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002862 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 1.0472 Expected 0.1195 Next 0.0748 All 1.0604 :INFO : Bounds 0.480D-01 0.200D+00 0.134D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.064 RED 1.047 PRED 0.119 NEXT 0.075 :INFO : DMIXM and Projections 0.480D-01 0.748D-01 :DIRP : |BROYD|= 0.379D-03 |PRATT|= 0.234D-03 ANGLE= 97.4 DEGREES :DIRB : |BROYD|= 0.972D-03 |PRATT|= 0.848D-03 ANGLE= 125.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.343 0.000 0.000 -49.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.343 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.343000000 partial forces ------- FeTe.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40868E+00 :EFG001: EFG = -0.28761 *10**21 V / m**2 V20 TOT/SRF= -0.24908 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14381 0.00000 0.00000 0.14381 0.00000 0.00000 0.00000 0.14381 0.00000 0.00000 0.14381 0.00000 0.00000 0.00000 -0.28761 0.00000 0.00000 -0.28761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10666E+00 :EFG002: EFG = -8.44488 *10**21 V / m**2 V20 TOT/SRF= -7.31348 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22244 0.00000 0.00000 4.22244 0.00000 0.00000 0.00000 4.22244 0.00000 0.00000 4.22244 0.00000 0.00000 0.00000 -8.44488 0.00000 0.00000 -8.44488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.146 0.000 0.000 807.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404723E-03 :DEN : DENSITY INTEGRALS = -12809.031055 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48896 0.64099 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22264 -0.48896 -0.73368 v5,v5c,v5x 0.12963 0.64099 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71247 -0.70148 v5,v5c,v5x 0.01099 0.71247 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286272 -3.5286272 -3.5213967 -3.5213967 -3.5200147 :EIG00006: -3.5184139 -2.2577279 -2.2577026 -2.2564906 -2.2564015 :EIG00011: -2.2562379 -2.2562379 -2.2559935 -2.2559935 -2.2548859 :EIG00016: -2.2548439 -0.4891381 -0.3861399 0.0059996 0.1523085 :EIG00021: 0.1876230 0.1876230 0.2049379 0.2764392 0.2764392 :EIG00026: 0.2856666 0.3171265 0.3712725 0.3895212 0.3895212 :EIG00031: 0.4149019 0.4576659 0.5912958 0.5912958 0.6902016 :EIG00036: 0.7933017 0.7966844 0.8608682 0.8608682 0.8679021 :EIG00041: 1.1334174 1.1475613 1.1559464 1.3370512 1.3370512 :EIG00046: 1.3715424 1.4052179 1.4335012 1.4335012 1.4612489 :EIG00051: 1.5464368 1.5464368 1.6407868 1.6981863 1.7050031 :EIG00056: 1.7050031 1.7076923 1.7299035 1.7629079 1.8655761 :EIG00061: 1.9272981 1.9272981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155787 0.210430 2.00000000 :BAN00023: 23 0.181364 0.225098 2.00000000 :BAN00024: 24 0.209439 0.291425 2.00000000 :BAN00025: 25 0.239089 0.291425 2.00000000 :BAN00026: 26 0.239686 0.322431 2.00000000 :BAN00027: 27 0.264942 0.329417 2.00000000 :BAN00028: 28 0.273363 0.371282 1.96220502 :BAN00029: 29 0.314613 0.400524 1.89144673 :BAN00030: 30 0.315563 0.413774 1.81823607 :BAN00031: 31 0.346236 0.471366 0.21229124 :BAN00032: 32 0.346799 0.484736 0.11582093 :BAN00033: 33 0.420666 0.591296 0.00000000 :BAN00034: 34 0.420782 0.591296 0.00000000 :BAN00035: 35 0.678273 0.857374 0.00000000 :BAN00036: 36 0.679605 0.877197 0.00000000 :BAN00037: 37 0.699386 0.914640 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86542 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2583 0.0328 2.1655 4.3541 0.0000 1.3551 1.1895 1.3007 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0620 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1987 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.359527 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7575 9.9766 0.0152 0.6059 1.1516 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7430 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.469671 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085540482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420963012 Ry :2S 001: 2S -59.345529725 Ry :2PP001: 2P* -51.047637459 Ry :2P 001: 2P -50.130224762 Ry :3S 001: 3S -6.016944032 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.450 0.000 0.000 -856.450 :1S 002: 1S -2322.268236171 Ry :2S 002: 2S -355.324485100 Ry :2PP002: 2P* -332.849630612 Ry :2P 002: 2P -312.674691048 Ry :3S 002: 3S -70.068744619 Ry :3PP002: 3P* -60.830885294 Ry :3P 002: 3P -57.070577464 Ry :3DD002: 3D* -40.782443705 Ry :3D 002: 3D -39.996161331 Ry :4S 002: 4S -11.268156363 Ry :4PP002: 4P* -8.094394482 Ry :4P 002: 4P -7.380956769 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853981 0.000000 14883.102322 14888.956303 :RTO002: 2 114.712160 0.000000 226135.403376 226250.115536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013059 :DIS : CHARGE DISTANCE ( 0.0016191 for atom 1 spin 1) 0.0014625 :BIG check (qbig,qrms,qtot) 0.540D-03 0.104D-02 0.146D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37619 DISTAN 0.0002035 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003066 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 1.0637 Expected 0.0748 Next 0.0530 All 1.0704 :INFO : Bounds 0.449D-01 0.200D+00 0.189D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 1.064 PRED 0.075 NEXT 0.053 :INFO : DMIXM and Projections 0.449D-01 0.530D-01 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.223D-03 ANGLE= 109.2 DEGREES :DIRB : |BROYD|= 0.898D-03 |PRATT|= 0.845D-03 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.304 0.000 0.000 -49.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.304000000 partial forces ------- FeTe.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40871E+00 :EFG001: EFG = -0.29006 *10**21 V / m**2 V20 TOT/SRF= -0.25120 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14503 0.00000 0.00000 0.14503 0.00000 0.00000 0.00000 0.14503 0.00000 0.00000 0.14503 0.00000 0.00000 0.00000 -0.29006 0.00000 0.00000 -0.29006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10665E+00 :EFG002: EFG = -8.44675 *10**21 V / m**2 V20 TOT/SRF= -7.31510 0.01387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22337 0.00000 0.00000 4.22337 0.00000 0.00000 0.00000 4.22337 0.00000 0.00000 4.22337 0.00000 0.00000 0.00000 -8.44675 0.00000 0.00000 -8.44675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.754 0.000 0.000 807.754 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405308E-03 :DEN : DENSITY INTEGRALS = -12809.028733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48892 0.64097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22260 -0.48892 -0.73368 v5,v5c,v5x 0.12961 0.64097 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286197 -3.5286197 -3.5213893 -3.5213893 -3.5200162 :EIG00006: -3.5184154 -2.2577459 -2.2577206 -2.2565085 -2.2564194 :EIG00011: -2.2562535 -2.2562535 -2.2560092 -2.2560092 -2.2549008 :EIG00016: -2.2548588 -0.4891412 -0.3861450 0.0060036 0.1523223 :EIG00021: 0.1876281 0.1876281 0.2049531 0.2764407 0.2764407 :EIG00026: 0.2856670 0.3171283 0.3712850 0.3895226 0.3895226 :EIG00031: 0.4149119 0.4576616 0.5912883 0.5912883 0.6902056 :EIG00036: 0.7933079 0.7966790 0.8608744 0.8608744 0.8678976 :EIG00041: 1.1334179 1.1475610 1.1559380 1.3370575 1.3370575 :EIG00046: 1.3715318 1.4052083 1.4334914 1.4334914 1.4612483 :EIG00051: 1.5464343 1.5464343 1.6407932 1.6981777 1.7050007 :EIG00056: 1.7050007 1.7076978 1.7299000 1.7629220 1.8655812 :EIG00061: 1.9272961 1.9272961 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155792 0.210431 2.00000000 :BAN00023: 23 0.181363 0.225096 2.00000000 :BAN00024: 24 0.209437 0.291429 2.00000000 :BAN00025: 25 0.239098 0.291429 2.00000000 :BAN00026: 26 0.239694 0.322435 2.00000000 :BAN00027: 27 0.264956 0.329416 2.00000000 :BAN00028: 28 0.273372 0.371294 1.96221853 :BAN00029: 29 0.314622 0.400525 1.89136814 :BAN00030: 30 0.315574 0.413776 1.81823352 :BAN00031: 31 0.346241 0.471364 0.21235133 :BAN00032: 32 0.346805 0.484734 0.11582848 :BAN00033: 33 0.420667 0.591288 0.00000000 :BAN00034: 34 0.420783 0.591288 0.00000000 :BAN00035: 35 0.678274 0.857372 0.00000000 :BAN00036: 36 0.679605 0.877197 0.00000000 :BAN00037: 37 0.699385 0.914645 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86543 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5196 6.2583 0.0328 2.1655 4.3541 0.0000 1.3551 1.1895 1.3007 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0620 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1986 0.3017 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.361915 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7576 9.9766 0.0152 0.6060 1.1516 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7431 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.467878 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085709261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420971582 Ry :2S 001: 2S -59.345548850 Ry :2PP001: 2P* -51.047655959 Ry :2P 001: 2P -50.130243307 Ry :3S 001: 3S -6.016941130 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.997 0.000 0.000 -856.997 :1S 002: 1S -2322.268277108 Ry :2S 002: 2S -355.324518323 Ry :2PP002: 2P* -332.849665350 Ry :2P 002: 2P -312.674725334 Ry :3S 002: 3S -70.068766964 Ry :3PP002: 3P* -60.830908080 Ry :3P 002: 3P -57.070599884 Ry :3DD002: 3D* -40.782467213 Ry :3D 002: 3D -39.996184698 Ry :4S 002: 4S -11.268173546 Ry :4PP002: 4P* -8.094411588 Ry :4P 002: 4P -7.380973775 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853760 0.000000 14883.102737 14888.956498 :RTO002: 2 114.712477 0.000000 226135.405350 226250.117827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013879 :DIS : CHARGE DISTANCE ( 0.0017372 for atom 1 spin 1) 0.0015625 :BIG check (qbig,qrms,qtot) 0.579D-03 0.111D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0002149 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003253 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.0584 Expected 0.0530 Next 0.0498 All 1.0605 :INFO : Bounds 0.423D-01 0.200D+00 0.201D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 1.058 PRED 0.053 NEXT 0.050 :INFO : DMIXM and Projections 0.423D-01 0.498D-01 :DIRP : |BROYD|= 0.568D-05 |PRATT|= 0.216D-03 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.844D-03 ANGLE= 136.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.243 0.000 0.000 -49.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.243000000 partial forces ------- FeTe.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40871E+00 :EFG001: EFG = -0.29004 *10**21 V / m**2 V20 TOT/SRF= -0.25118 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14502 0.00000 0.00000 0.14502 0.00000 0.00000 0.00000 0.14502 0.00000 0.00000 0.14502 0.00000 0.00000 0.00000 -0.29004 0.00000 0.00000 -0.29004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10665E+00 :EFG002: EFG = -8.44684 *10**21 V / m**2 V20 TOT/SRF= -7.31518 0.01387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22342 0.00000 0.00000 4.22342 0.00000 0.00000 0.00000 4.22342 0.00000 0.00000 4.22342 0.00000 0.00000 0.00000 -8.44684 0.00000 0.00000 -8.44684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.747 0.000 0.000 807.747 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405338E-03 :DEN : DENSITY INTEGRALS = -12809.028733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48892 0.64097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22260 -0.48892 -0.73368 v5,v5c,v5x 0.12961 0.64097 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286195 -3.5286195 -3.5213892 -3.5213892 -3.5200156 :EIG00006: -3.5184149 -2.2577462 -2.2577209 -2.2565089 -2.2564198 :EIG00011: -2.2562539 -2.2562539 -2.2560096 -2.2560096 -2.2549011 :EIG00016: -2.2548592 -0.4891413 -0.3861452 0.0060036 0.1523223 :EIG00021: 0.1876283 0.1876283 0.2049532 0.2764408 0.2764408 :EIG00026: 0.2856673 0.3171287 0.3712851 0.3895228 0.3895228 :EIG00031: 0.4149119 0.4576615 0.5912882 0.5912882 0.6902055 :EIG00036: 0.7933078 0.7966791 0.8608744 0.8608744 0.8678977 :EIG00041: 1.1334179 1.1475610 1.1559380 1.3370576 1.3370576 :EIG00046: 1.3715317 1.4052082 1.4334913 1.4334913 1.4612483 :EIG00051: 1.5464342 1.5464342 1.6407931 1.6981776 1.7050007 :EIG00056: 1.7050007 1.7076979 1.7298999 1.7629218 1.8655812 :EIG00061: 1.9272961 1.9272961 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155792 0.210431 2.00000000 :BAN00023: 23 0.181363 0.225096 2.00000000 :BAN00024: 24 0.209437 0.291429 2.00000000 :BAN00025: 25 0.239098 0.291429 2.00000000 :BAN00026: 26 0.239694 0.322435 2.00000000 :BAN00027: 27 0.264956 0.329416 2.00000000 :BAN00028: 28 0.273373 0.371294 1.96221870 :BAN00029: 29 0.314623 0.400525 1.89136871 :BAN00030: 30 0.315574 0.413776 1.81823316 :BAN00031: 31 0.346242 0.471364 0.21235076 :BAN00032: 32 0.346805 0.484734 0.11582865 :BAN00033: 33 0.420668 0.591288 0.00000000 :BAN00034: 34 0.420783 0.591288 0.00000000 :BAN00035: 35 0.678274 0.857372 0.00000000 :BAN00036: 36 0.679605 0.877196 0.00000000 :BAN00037: 37 0.699385 0.914645 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86543 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5196 6.2583 0.0328 2.1655 4.3541 0.0000 1.3551 1.1895 1.3007 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0620 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1986 0.3017 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.361806 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7576 9.9766 0.0152 0.6060 1.1516 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7431 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.467868 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085711267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420971059 Ry :2S 001: 2S -59.345548437 Ry :2PP001: 2P* -51.047655526 Ry :2P 001: 2P -50.130242876 Ry :3S 001: 3S -6.016940868 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.991 0.000 0.000 -856.991 :1S 002: 1S -2322.268276783 Ry :2S 002: 2S -355.324518169 Ry :2PP002: 2P* -332.849665158 Ry :2P 002: 2P -312.674725153 Ry :3S 002: 3S -70.068767134 Ry :3PP002: 3P* -60.830908236 Ry :3P 002: 3P -57.070600052 Ry :3DD002: 3D* -40.782467344 Ry :3D 002: 3D -39.996184834 Ry :4S 002: 4S -11.268173911 Ry :4PP002: 4P* -8.094411956 Ry :4P 002: 4P -7.380974148 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853758 0.000000 14883.102727 14888.956485 :RTO002: 2 114.712493 0.000000 226135.405293 226250.117786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013901 :DIS : CHARGE DISTANCE ( 0.0017387 for atom 1 spin 1) 0.0015644 :BIG check (qbig,qrms,qtot) 0.580D-03 0.111D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0002152 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003256 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 1.0012 Expected 0.0498 Next 0.0430 All 1.0011 :INFO : Bounds 0.423D-01 0.200D+00 0.233D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.001 PRED 0.050 NEXT 0.043 :INFO : DMIXM and Projections 0.423D-01 0.430D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.210D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.842D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.244 0.000 0.000 -49.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.244000000 partial forces ------- FeTe.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40868E+00 :EFG001: EFG = -0.28865 *10**21 V / m**2 V20 TOT/SRF= -0.24998 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14433 0.00000 0.00000 0.14433 0.00000 0.00000 0.00000 0.14433 0.00000 0.00000 0.14433 0.00000 0.00000 0.00000 -0.28865 0.00000 0.00000 -0.28865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10666E+00 :EFG002: EFG = -8.44250 *10**21 V / m**2 V20 TOT/SRF= -7.31142 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22125 0.00000 0.00000 4.22125 0.00000 0.00000 0.00000 4.22125 0.00000 0.00000 4.22125 0.00000 0.00000 0.00000 -8.44250 0.00000 0.00000 -8.44250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.597 0.000 0.000 807.597 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404015E-03 :DEN : DENSITY INTEGRALS = -12809.030769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48897 0.64100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22264 -0.48897 -0.73367 v5,v5c,v5x 0.12964 0.64100 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71247 -0.70149 v5,v5c,v5x 0.01099 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286300 -3.5286300 -3.5213996 -3.5213996 -3.5200272 :EIG00006: -3.5184264 -2.2577208 -2.2576955 -2.2564834 -2.2563943 :EIG00011: -2.2562303 -2.2562303 -2.2559860 -2.2559860 -2.2548782 :EIG00016: -2.2548362 -0.4891355 -0.3861366 0.0060005 0.1523073 :EIG00021: 0.1876184 0.1876184 0.2049362 0.2764372 0.2764372 :EIG00026: 0.2856590 0.3171169 0.3712701 0.3895173 0.3895173 :EIG00031: 0.4149003 0.4576695 0.5912962 0.5912962 0.6902024 :EIG00036: 0.7933026 0.7966810 0.8608691 0.8608691 0.8678994 :EIG00041: 1.1334174 1.1475612 1.1559452 1.3370491 1.3370491 :EIG00046: 1.3715449 1.4052190 1.4335030 1.4335030 1.4612482 :EIG00051: 1.5464394 1.5464394 1.6407916 1.6981865 1.7050037 :EIG00056: 1.7050037 1.7076906 1.7299049 1.7629121 1.8655764 :EIG00061: 1.9272964 1.9272964 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155788 0.210431 2.00000000 :BAN00023: 23 0.181362 0.225098 2.00000000 :BAN00024: 24 0.209439 0.291421 2.00000000 :BAN00025: 25 0.239084 0.291421 2.00000000 :BAN00026: 26 0.239681 0.322423 2.00000000 :BAN00027: 27 0.264938 0.329413 2.00000000 :BAN00028: 28 0.273357 0.371279 1.96220134 :BAN00029: 29 0.314607 0.400520 1.89143175 :BAN00030: 30 0.315558 0.413771 1.81824361 :BAN00031: 31 0.346228 0.471364 0.21230593 :BAN00032: 32 0.346792 0.484735 0.11581737 :BAN00033: 33 0.420661 0.591296 0.00000000 :BAN00034: 34 0.420777 0.591296 0.00000000 :BAN00035: 35 0.678273 0.857375 0.00000000 :BAN00036: 36 0.679605 0.877198 0.00000000 :BAN00037: 37 0.699386 0.914640 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86542 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2584 0.0328 2.1655 4.3541 0.0000 1.3551 1.1895 1.3007 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1987 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362236 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7575 9.9766 0.0152 0.6059 1.1516 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7430 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.469762 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085520554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980448 Ry :2S 001: 2S -59.345543613 Ry :2PP001: 2P* -51.047652012 Ry :2P 001: 2P -50.130239254 Ry :3S 001: 3S -6.016950142 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.824 0.000 0.000 -856.824 :1S 002: 1S -2322.268247936 Ry :2S 002: 2S -355.324491899 Ry :2PP002: 2P* -332.849638486 Ry :2P 002: 2P -312.674698606 Ry :3S 002: 3S -70.068742499 Ry :3PP002: 3P* -60.830883534 Ry :3P 002: 3P -57.070575390 Ry :3DD002: 3D* -40.782442623 Ry :3D 002: 3D -39.996160129 Ry :4S 002: 4S -11.268149182 Ry :4PP002: 4P* -8.094387223 Ry :4P 002: 4P -7.380949411 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854035 0.000000 14883.102654 14888.956690 :RTO002: 2 114.711847 0.000000 226135.404960 226250.116808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012589 :DIS : CHARGE DISTANCE ( 0.0015898 for atom 1 spin 1) 0.0014244 :BIG check (qbig,qrms,qtot) 0.530D-03 0.101D-02 0.142D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0001966 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002977 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9137 Expected 0.0430 Next 0.0376 All 0.9141 :INFO : Bounds 0.462D-01 0.200D+00 0.266D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.607 RED 0.914 PRED 0.043 NEXT 0.038 :INFO : DMIXM and Projections 0.462D-01 0.376D-01 :DIRP : |BROYD|= 0.824D-04 |PRATT|= 0.204D-03 ANGLE= 47.6 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.841D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.227 0.000 0.000 -49.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.227000000 partial forces ------- FeTe.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40866E+00 :EFG001: EFG = -0.28891 *10**21 V / m**2 V20 TOT/SRF= -0.25020 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14445 0.00000 0.00000 0.14445 0.00000 0.00000 0.00000 0.14445 0.00000 0.00000 0.14445 0.00000 0.00000 0.00000 -0.28891 0.00000 0.00000 -0.28891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.43875 *10**21 V / m**2 V20 TOT/SRF= -7.30817 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21938 0.00000 0.00000 4.21938 0.00000 0.00000 0.00000 4.21938 0.00000 0.00000 4.21938 0.00000 0.00000 0.00000 -8.43875 0.00000 0.00000 -8.43875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.120 0.000 0.000 808.120 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403770E-03 :DEN : DENSITY INTEGRALS = -12809.031372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48899 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22265 -0.48899 -0.73367 v5,v5c,v5x 0.12965 0.64101 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286340 -3.5286340 -3.5214036 -3.5214036 -3.5200314 :EIG00006: -3.5184306 -2.2577136 -2.2576883 -2.2564762 -2.2563871 :EIG00011: -2.2562243 -2.2562243 -2.2559799 -2.2559799 -2.2548725 :EIG00016: -2.2548305 -0.4891350 -0.3861353 0.0059989 0.1523008 :EIG00021: 0.1876135 0.1876135 0.2049287 0.2764347 0.2764347 :EIG00026: 0.2856559 0.3171122 0.3712642 0.3895147 0.3895147 :EIG00031: 0.4148952 0.4576733 0.5912988 0.5912988 0.6902002 :EIG00036: 0.7933008 0.7966810 0.8608666 0.8608666 0.8678993 :EIG00041: 1.1334181 1.1475618 1.1559467 1.3370447 1.3370447 :EIG00046: 1.3715488 1.4052226 1.4335070 1.4335070 1.4612463 :EIG00051: 1.5464414 1.5464414 1.6407950 1.6981896 1.7050049 :EIG00056: 1.7050049 1.7076868 1.7299060 1.7629110 1.8655745 :EIG00061: 1.9272957 1.9272957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155785 0.210431 2.00000000 :BAN00023: 23 0.181361 0.225098 2.00000000 :BAN00024: 24 0.209440 0.291417 2.00000000 :BAN00025: 25 0.239078 0.291417 2.00000000 :BAN00026: 26 0.239675 0.322417 2.00000000 :BAN00027: 27 0.264930 0.329412 2.00000000 :BAN00028: 28 0.273351 0.371273 1.96219415 :BAN00029: 29 0.314600 0.400518 1.89145474 :BAN00030: 30 0.315551 0.413767 1.81824999 :BAN00031: 31 0.346223 0.471364 0.21228765 :BAN00032: 32 0.346787 0.484735 0.11581347 :BAN00033: 33 0.420659 0.591299 0.00000000 :BAN00034: 34 0.420774 0.591299 0.00000000 :BAN00035: 35 0.678274 0.857376 0.00000000 :BAN00036: 36 0.679606 0.877198 0.00000000 :BAN00037: 37 0.699385 0.914637 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86541 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2584 0.0328 2.1655 4.3541 0.0000 1.3551 1.1895 1.3007 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1987 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362329 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1515 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7429 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.470425 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085526353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980790 Ry :2S 001: 2S -59.345540268 Ry :2PP001: 2P* -51.047648971 Ry :2P 001: 2P -50.130236190 Ry :3S 001: 3S -6.016953520 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.209 0.000 0.000 -857.209 :1S 002: 1S -2322.268237747 Ry :2S 002: 2S -355.324482954 Ry :2PP002: 2P* -332.849629311 Ry :2P 002: 2P -312.674689499 Ry :3S 002: 3S -70.068735084 Ry :3PP002: 3P* -60.830876056 Ry :3P 002: 3P -57.070567965 Ry :3DD002: 3D* -40.782435051 Ry :3D 002: 3D -39.996152577 Ry :4S 002: 4S -11.268142561 Ry :4PP002: 4P* -8.094380613 Ry :4P 002: 4P -7.380942817 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854151 0.000000 14883.102620 14888.956771 :RTO002: 2 114.711777 0.000000 226135.404901 226250.116678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012190 :DIS : CHARGE DISTANCE ( 0.0015299 for atom 1 spin 1) 0.0013744 :BIG check (qbig,qrms,qtot) 0.510D-03 0.978D-03 0.137D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37621 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002889 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9699 Expected 0.0376 Next 0.0174 All 0.9706 :INFO : Bounds 0.476D-01 0.200D+00 0.576D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 0.970 PRED 0.038 NEXT 0.017 :INFO : DMIXM and Projections 0.476D-01 0.174D-01 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.198D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.840D-03 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.089 0.000 0.000 -49.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.089000000 partial forces ------- FeTe.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40864E+00 :EFG001: EFG = -0.29158 *10**21 V / m**2 V20 TOT/SRF= -0.25252 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14579 0.00000 0.00000 0.14579 0.00000 0.00000 0.00000 0.14579 0.00000 0.00000 0.14579 0.00000 0.00000 0.00000 -0.29158 0.00000 0.00000 -0.29158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10667E+00 :EFG002: EFG = -8.43090 *10**21 V / m**2 V20 TOT/SRF= -7.30138 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21545 0.00000 0.00000 4.21545 0.00000 0.00000 0.00000 4.21545 0.00000 0.00000 4.21545 0.00000 0.00000 0.00000 -8.43090 0.00000 0.00000 -8.43090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.846 0.000 0.000 809.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404151E-03 :DEN : DENSITY INTEGRALS = -12809.031550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48900 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22266 -0.48900 -0.73366 v5,v5c,v5x 0.12967 0.64104 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286370 -3.5286370 -3.5214065 -3.5214065 -3.5200325 :EIG00006: -3.5184317 -2.2577132 -2.2576879 -2.2564758 -2.2563867 :EIG00011: -2.2562258 -2.2562258 -2.2559814 -2.2559814 -2.2548746 :EIG00016: -2.2548326 -0.4891381 -0.3861385 0.0059964 0.1522936 :EIG00021: 0.1876078 0.1876078 0.2049208 0.2764309 0.2764309 :EIG00026: 0.2856540 0.3171089 0.3712590 0.3895120 0.3895120 :EIG00031: 0.4148898 0.4576779 0.5913004 0.5913004 0.6901964 :EIG00036: 0.7933004 0.7966793 0.8608635 0.8608635 0.8678974 :EIG00041: 1.1334209 1.1475636 1.1559451 1.3370383 1.3370383 :EIG00046: 1.3715489 1.4052243 1.4335093 1.4335093 1.4612405 :EIG00051: 1.5464430 1.5464430 1.6408078 1.6981915 1.7050060 :EIG00056: 1.7050060 1.7076818 1.7299051 1.7629169 1.8655727 :EIG00061: 1.9272931 1.9272931 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155782 0.210431 2.00000000 :BAN00023: 23 0.181358 0.225095 2.00000000 :BAN00024: 24 0.209441 0.291412 2.00000000 :BAN00025: 25 0.239073 0.291412 2.00000000 :BAN00026: 26 0.239670 0.322414 2.00000000 :BAN00027: 27 0.264923 0.329412 2.00000000 :BAN00028: 28 0.273345 0.371268 1.96218715 :BAN00029: 29 0.314595 0.400514 1.89147399 :BAN00030: 30 0.315546 0.413763 1.81825968 :BAN00031: 31 0.346219 0.471363 0.21226769 :BAN00032: 32 0.346782 0.484736 0.11581148 :BAN00033: 33 0.420657 0.591300 0.00000000 :BAN00034: 34 0.420772 0.591300 0.00000000 :BAN00035: 35 0.678278 0.857377 0.00000000 :BAN00036: 36 0.679610 0.877199 0.00000000 :BAN00037: 37 0.699383 0.914635 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86541 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2585 0.0328 2.1655 4.3542 0.0000 1.3551 1.1895 1.3007 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4576 0.1820 6.1987 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.361913 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1515 0.0000 1.9958 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1495 1.7429 0.1773 0.0543 0.2604 0.0150 0.2924 :VZZ002: EFG INSIDE SPHERE 2 = -8.470802 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085683301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420972062 Ry :2S 001: 2S -59.345533136 Ry :2PP001: 2P* -51.047641575 Ry :2P 001: 2P -50.130228820 Ry :3S 001: 3S -6.016955107 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.534 0.000 0.000 -858.534 :1S 002: 1S -2322.268231137 Ry :2S 002: 2S -355.324477805 Ry :2PP002: 2P* -332.849623827 Ry :2P 002: 2P -312.674684113 Ry :3S 002: 3S -70.068733083 Ry :3PP002: 3P* -60.830873922 Ry :3P 002: 3P -57.070565959 Ry :3DD002: 3D* -40.782432652 Ry :3D 002: 3D -39.996150225 Ry :4S 002: 4S -11.268143211 Ry :4PP002: 4P* -8.094381320 Ry :4P 002: 4P -7.380943585 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854264 0.000000 14883.102583 14888.956848 :RTO002: 2 114.712110 0.000000 226135.405059 226250.117169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012109 :DIS : CHARGE DISTANCE ( 0.0014752 for atom 1 spin 1) 0.0013431 :BIG check (qbig,qrms,qtot) 0.492D-03 0.954D-03 0.134D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37620 DISTAN 0.0001883 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002864 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.9899 Expected 0.0174 Next 0.2052 All 0.9911 :INFO : Bounds 0.480D-01 0.200D+00 0.487D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 0.990 PRED 0.017 NEXT 0.205 :INFO : DMIXM and Projections 0.480D-01 0.205D+00 :DIRP : |BROYD|= 0.264D-02 |PRATT|= 0.212D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.843D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4066416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.688 0.000 0.000 -48.688 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.688 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.688000000 partial forces ------- FeTe.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40828E+00 :EFG001: EFG = -0.28220 *10**21 V / m**2 V20 TOT/SRF= -0.24439 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14110 0.00000 0.00000 0.14110 0.00000 0.00000 0.00000 0.14110 0.00000 0.00000 0.14110 0.00000 0.00000 0.00000 -0.28220 0.00000 0.00000 -0.28220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.39369 *10**21 V / m**2 V20 TOT/SRF= -7.26915 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19684 0.00000 0.00000 4.19684 0.00000 0.00000 0.00000 4.19684 0.00000 0.00000 4.19684 0.00000 0.00000 0.00000 -8.39369 0.00000 0.00000 -8.39369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.313 0.000 0.000 808.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452458E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452458E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392766E-03 :DEN : DENSITY INTEGRALS = -12809.053937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48952 -0.73360 v5,v5c,v5x 0.13000 0.64134 -0.51134 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70146 v5,v5c,v5x 0.01100 0.71247 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287612 -3.5287612 -3.5215296 -3.5215296 -3.5201150 :EIG00006: -3.5185139 -2.2574638 -2.2574385 -2.2562263 -2.2561371 :EIG00011: -2.2559979 -2.2559979 -2.2557536 -2.2557536 -2.2546545 :EIG00016: -2.2546125 -0.4890877 -0.3860603 0.0059571 0.1521203 :EIG00021: 0.1875102 0.1875102 0.2047227 0.2763934 0.2763934 :EIG00026: 0.2855871 0.3170109 0.3710828 0.3894610 0.3894610 :EIG00031: 0.4147463 0.4577550 0.5913829 0.5913829 0.6901576 :EIG00036: 0.7932358 0.7967083 0.8607993 0.8607993 0.8679257 :EIG00041: 1.1334166 1.1475658 1.1560231 1.3369497 1.3369497 :EIG00046: 1.3716812 1.4053357 1.4336291 1.4336291 1.4612385 :EIG00051: 1.5464902 1.5464902 1.6407891 1.6982872 1.7050377 :EIG00056: 1.7050377 1.7076050 1.7299491 1.7628064 1.8655188 :EIG00061: 1.9272973 1.9272973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155723 0.210425 2.00000000 :BAN00023: 23 0.181346 0.225115 2.00000000 :BAN00024: 24 0.209458 0.291335 2.00000000 :BAN00025: 25 0.238931 0.291335 2.00000000 :BAN00026: 26 0.239533 0.322302 2.00000000 :BAN00027: 27 0.264729 0.329391 2.00000000 :BAN00028: 28 0.273193 0.371092 1.96199598 :BAN00029: 29 0.314432 0.400465 1.89233123 :BAN00030: 30 0.315372 0.413704 1.81833827 :BAN00031: 31 0.346092 0.471359 0.21165271 :BAN00032: 32 0.346657 0.484748 0.11568180 :BAN00033: 33 0.420595 0.591383 0.00000000 :BAN00034: 34 0.420712 0.591383 0.00000000 :BAN00035: 35 0.678275 0.857407 0.00000000 :BAN00036: 36 0.679611 0.877210 0.00000000 :BAN00037: 37 0.699385 0.914577 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86528 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2595 0.0328 2.1656 4.3543 0.0000 1.3552 1.1901 1.3008 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4873 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1819 6.1997 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.352274 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7419 0.1773 0.0543 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.490651 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.084097070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8031952407 = 26.1640770249 sum_i Sigma_oo(i)*n(i)/2= 81.8513042344 *n/2= 81.8005391517 :EORB -0.734596070052 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421026313 Ry :2S 001: 2S -59.345456499 Ry :2PP001: 2P* -51.047575872 Ry :2P 001: 2P -50.130162241 Ry :3S 001: 3S -6.017048974 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.686 0.000 0.000 -856.686 :1S 002: 1S -2322.267875283 Ry :2S 002: 2S -355.324165531 Ry :2PP002: 2P* -332.849303705 Ry :2P 002: 2P -312.674366364 Ry :3S 002: 3S -70.068469497 Ry :3PP002: 3P* -60.830608343 Ry :3P 002: 3P -57.070301969 Ry :3DD002: 3D* -40.782164397 Ry :3D 002: 3D -39.995882583 Ry :4S 002: 4S -11.267900477 Ry :4PP002: 4P* -8.094139112 Ry :4P 002: 4P -7.380701927 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857129 0.000000 14883.100826 14888.957955 :RTO002: 2 114.706512 0.000000 226135.396292 226250.102804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4066416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000621 :DIS : CHARGE DISTANCE ( 0.0001735 for atom 1 spin 1) 0.0001178 :BIG check (qbig,qrms,qtot) 0.578D-04 0.922D-04 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37594 DISTAN 0.0000641 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000517 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.2724 Expected 0.2052 Next 0.9854 All 0.1935 :INFO : Bounds 0.961D-01 0.200D+00 0.101D+00 0.961D-01 :DIRM : MEMORY 8/8 RESCALE 3.613 RED 0.272 PRED 0.205 NEXT 0.985 :INFO : DMIXM and Projections 0.961D-01 0.985D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.138D-03 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.325D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4066392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.373 0.000 0.000 -48.373 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.373 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.373000000 partial forces ------- FeTe.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.28850 *10**21 V / m**2 V20 TOT/SRF= -0.24985 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14425 0.00000 0.00000 0.14425 0.00000 0.00000 0.00000 0.14425 0.00000 0.00000 0.14425 0.00000 0.00000 0.00000 -0.28850 0.00000 0.00000 -0.28850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.39923 *10**21 V / m**2 V20 TOT/SRF= -7.27394 0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19961 0.00000 0.00000 4.19961 0.00000 0.00000 0.00000 4.19961 0.00000 0.00000 4.19961 0.00000 0.00000 0.00000 -8.39923 0.00000 0.00000 -8.39923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.435 0.000 0.000 808.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391951E-03 :DEN : DENSITY INTEGRALS = -12809.053885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48952 -0.73360 v5,v5c,v5x 0.12999 0.64134 -0.51135 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287668 -3.5287668 -3.5215352 -3.5215352 -3.5201117 :EIG00006: -3.5185107 -2.2574623 -2.2574370 -2.2562246 -2.2561354 :EIG00011: -2.2559942 -2.2559942 -2.2557498 -2.2557498 -2.2546500 :EIG00016: -2.2546080 -0.4890861 -0.3860583 0.0059585 0.1521177 :EIG00021: 0.1875101 0.1875101 0.2047181 0.2763938 0.2763938 :EIG00026: 0.2855881 0.3170115 0.3710764 0.3894603 0.3894603 :EIG00031: 0.4147402 0.4577568 0.5913830 0.5913830 0.6901596 :EIG00036: 0.7932369 0.7967077 0.8607995 0.8607995 0.8679255 :EIG00041: 1.1334187 1.1475659 1.1560209 1.3369496 1.3369496 :EIG00046: 1.3716811 1.4053343 1.4336285 1.4336285 1.4612380 :EIG00051: 1.5464918 1.5464918 1.6407956 1.6982872 1.7050382 :EIG00056: 1.7050382 1.7076063 1.7299484 1.7628134 1.8655211 :EIG00061: 1.9272955 1.9272955 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155723 0.210425 2.00000000 :BAN00023: 23 0.181346 0.225114 2.00000000 :BAN00024: 24 0.209459 0.291335 2.00000000 :BAN00025: 25 0.238929 0.291335 2.00000000 :BAN00026: 26 0.239532 0.322303 2.00000000 :BAN00027: 27 0.264726 0.329392 2.00000000 :BAN00028: 28 0.273192 0.371086 1.96199052 :BAN00029: 29 0.314430 0.400464 1.89237552 :BAN00030: 30 0.315369 0.413703 1.81833189 :BAN00031: 31 0.346091 0.471359 0.21162766 :BAN00032: 32 0.346656 0.484748 0.11567441 :BAN00033: 33 0.420593 0.591383 0.00000000 :BAN00034: 34 0.420710 0.591383 0.00000000 :BAN00035: 35 0.678277 0.857408 0.00000000 :BAN00036: 36 0.679613 0.877211 0.00000000 :BAN00037: 37 0.699383 0.914578 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86527 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2565 0.0329 2.1657 4.3545 0.0000 1.3555 1.1906 1.3021 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4873 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4581 0.1820 6.1967 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.251831 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6060 1.1514 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7428 0.1774 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.511145 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.084617406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421008460 Ry :2S 001: 2S -59.345455484 Ry :2PP001: 2P* -51.047573015 Ry :2P 001: 2P -50.130159545 Ry :3S 001: 3S -6.017051864 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.811 0.000 0.000 -856.811 :1S 002: 1S -2322.267889131 Ry :2S 002: 2S -355.324173943 Ry :2PP002: 2P* -332.849313245 Ry :2P 002: 2P -312.674375571 Ry :3S 002: 3S -70.068469470 Ry :3PP002: 3P* -60.830608651 Ry :3P 002: 3P -57.070302007 Ry :3DD002: 3D* -40.782165296 Ry :3D 002: 3D -39.995883374 Ry :4S 002: 4S -11.267897331 Ry :4PP002: 4P* -8.094135996 Ry :4P 002: 4P -7.380698801 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857931 0.000000 14883.100609 14888.958541 :RTO002: 2 114.706748 0.000000 226135.397692 226250.104440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4043375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4066392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008341 :DIS : CHARGE DISTANCE ( 0.0026882 for atom 1 spin 1) 0.0017611 :BIG check (qbig,qrms,qtot) 0.896D-03 0.141D-02 0.176D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37600 DISTAN 0.0001339 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004925 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 6.8973 Expected 0.9854 Next 0.1153 All 8.6172 :INFO : Bounds 0.480D-01 0.200D+00 0.868D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 6.897 PRED 0.985 NEXT 0.115 :INFO : DMIXM and Projections 0.480D-01 0.115D+00 :DIRP : |BROYD|= 0.948D-04 |PRATT|= 0.150D-03 ANGLE= 127.1 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.141D-02 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4066431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.376 0.000 0.000 -48.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.376000000 partial forces ------- FeTe.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40828E+00 :EFG001: EFG = -0.28513 *10**21 V / m**2 V20 TOT/SRF= -0.24693 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14256 0.00000 0.00000 0.14256 0.00000 0.00000 0.00000 0.14256 0.00000 0.00000 0.14256 0.00000 0.00000 0.00000 -0.28513 0.00000 0.00000 -0.28513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.39592 *10**21 V / m**2 V20 TOT/SRF= -7.27108 0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19796 0.00000 0.00000 4.19796 0.00000 0.00000 0.00000 4.19796 0.00000 0.00000 4.19796 0.00000 0.00000 0.00000 -8.39592 0.00000 0.00000 -8.39592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.451 0.000 0.000 808.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392488E-03 :DEN : DENSITY INTEGRALS = -12809.054044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48952 -0.73360 v5,v5c,v5x 0.13000 0.64134 -0.51135 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287624 -3.5287624 -3.5215308 -3.5215308 -3.5201106 :EIG00006: -3.5185096 -2.2574638 -2.2574385 -2.2562262 -2.2561370 :EIG00011: -2.2559971 -2.2559971 -2.2557528 -2.2557528 -2.2546534 :EIG00016: -2.2546114 -0.4890875 -0.3860600 0.0059575 0.1521191 :EIG00021: 0.1875110 0.1875110 0.2047209 0.2763940 0.2763940 :EIG00026: 0.2855892 0.3170130 0.3710806 0.3894616 0.3894616 :EIG00031: 0.4147443 0.4577559 0.5913835 0.5913835 0.6901581 :EIG00036: 0.7932363 0.7967086 0.8607990 0.8607990 0.8679259 :EIG00041: 1.1334179 1.1475661 1.1560224 1.3369494 1.3369494 :EIG00046: 1.3716810 1.4053352 1.4336289 1.4336289 1.4612380 :EIG00051: 1.5464909 1.5464909 1.6407923 1.6982875 1.7050380 :EIG00056: 1.7050380 1.7076054 1.7299488 1.7628092 1.8655196 :EIG00061: 1.9272967 1.9272967 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155723 0.210425 2.00000000 :BAN00023: 23 0.181346 0.225114 2.00000000 :BAN00024: 24 0.209459 0.291336 2.00000000 :BAN00025: 25 0.238931 0.291336 2.00000000 :BAN00026: 26 0.239534 0.322304 2.00000000 :BAN00027: 27 0.264728 0.329393 2.00000000 :BAN00028: 28 0.273193 0.371090 1.96199406 :BAN00029: 29 0.314432 0.400465 1.89235394 :BAN00030: 30 0.315372 0.413704 1.81833462 :BAN00031: 31 0.346093 0.471360 0.21163764 :BAN00032: 32 0.346658 0.484749 0.11567974 :BAN00033: 33 0.420596 0.591384 0.00000000 :BAN00034: 34 0.420713 0.591384 0.00000000 :BAN00035: 35 0.678277 0.857408 0.00000000 :BAN00036: 36 0.679613 0.877210 0.00000000 :BAN00037: 37 0.699384 0.914577 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86528 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2565 0.0329 2.1657 4.3545 0.0000 1.3555 1.1906 1.3021 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4873 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4581 0.1820 6.1967 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.252657 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6060 1.1514 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7429 0.1774 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.511594 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.084609248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421014063 Ry :2S 001: 2S -59.345452010 Ry :2PP001: 2P* -51.047570486 Ry :2P 001: 2P -50.130156934 Ry :3S 001: 3S -6.017048335 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.801 0.000 0.000 -856.801 :1S 002: 1S -2322.267879424 Ry :2S 002: 2S -355.324167937 Ry :2PP002: 2P* -332.849306464 Ry :2P 002: 2P -312.674369019 Ry :3S 002: 3S -70.068469414 Ry :3PP002: 3P* -60.830608357 Ry :3P 002: 3P -57.070301909 Ry :3DD002: 3D* -40.782164577 Ry :3D 002: 3D -39.995882732 Ry :4S 002: 4S -11.267899809 Ry :4PP002: 4P* -8.094138474 Ry :4P 002: 4P -7.380701302 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857931 0.000000 14883.100675 14888.958606 :RTO002: 2 114.706883 0.000000 226135.396734 226250.103618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4043533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4066431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008480 :DIS : CHARGE DISTANCE ( 0.0027148 for atom 1 spin 1) 0.0017814 :BIG check (qbig,qrms,qtot) 0.905D-03 0.142D-02 0.178D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37596 DISTAN 0.0001369 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004975 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 1.0165 Expected 0.1153 Next 0.0541 All 1.0104 :INFO : Bounds 0.476D-01 0.200D+00 0.185D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 1.017 PRED 0.115 NEXT 0.054 :INFO : DMIXM and Projections 0.476D-01 0.541D-01 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.157D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.141D-02 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4066417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.350 0.000 0.000 -48.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.350000000 partial forces ------- FeTe.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.32130 *10**21 V / m**2 V20 TOT/SRF= -0.27825 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16065 0.00000 0.00000 0.16065 0.00000 0.00000 0.00000 0.16065 0.00000 0.00000 0.16065 0.00000 0.00000 0.00000 -0.32130 0.00000 0.00000 -0.32130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.42903 *10**21 V / m**2 V20 TOT/SRF= -7.29975 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21451 0.00000 0.00000 4.21451 0.00000 0.00000 0.00000 4.21451 0.00000 0.00000 4.21451 0.00000 0.00000 0.00000 -8.42903 0.00000 0.00000 -8.42903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.371 0.000 0.000 809.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387840E-03 :DEN : DENSITY INTEGRALS = -12809.051321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48950 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48950 -0.73359 v5,v5c,v5x 0.12997 0.64136 -0.51138 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288076 -3.5288076 -3.5215765 -3.5215765 -3.5201234 :EIG00006: -3.5185224 -2.2574612 -2.2574359 -2.2562225 -2.2561333 :EIG00011: -2.2559799 -2.2559799 -2.2557355 -2.2557355 -2.2546313 :EIG00016: -2.2545893 -0.4890778 -0.3860491 0.0059677 0.1521071 :EIG00021: 0.1875004 0.1875004 0.2046929 0.2763892 0.2763892 :EIG00026: 0.2855769 0.3169969 0.3710377 0.3894462 0.3894462 :EIG00031: 0.4147009 0.4577638 0.5913730 0.5913730 0.6901728 :EIG00036: 0.7932441 0.7966960 0.8608040 0.8608040 0.8679189 :EIG00041: 1.1334276 1.1475658 1.1560027 1.3369512 1.3369512 :EIG00046: 1.3716763 1.4053204 1.4336203 1.4336203 1.4612342 :EIG00051: 1.5464983 1.5464983 1.6408344 1.6982807 1.7050391 :EIG00056: 1.7050391 1.7076151 1.7299407 1.7628597 1.8655366 :EIG00061: 1.9272824 1.9272824 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155730 0.210425 2.00000000 :BAN00023: 23 0.181339 0.225109 2.00000000 :BAN00024: 24 0.209459 0.291328 2.00000000 :BAN00025: 25 0.238913 0.291328 2.00000000 :BAN00026: 26 0.239516 0.322288 2.00000000 :BAN00027: 27 0.264709 0.329382 2.00000000 :BAN00028: 28 0.273178 0.371047 1.96195938 :BAN00029: 29 0.314410 0.400452 1.89255657 :BAN00030: 30 0.315345 0.413694 1.81831011 :BAN00031: 31 0.346071 0.471349 0.21154845 :BAN00032: 32 0.346635 0.484739 0.11562549 :BAN00033: 33 0.420570 0.591373 0.00000000 :BAN00034: 34 0.420687 0.591373 0.00000000 :BAN00035: 35 0.678281 0.857410 0.00000000 :BAN00036: 36 0.679617 0.877216 0.00000000 :BAN00037: 37 0.699370 0.914582 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2567 0.0329 2.1657 4.3544 0.0000 1.3555 1.1908 1.3022 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4874 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4581 0.1820 6.1969 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.244092 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7573 9.9766 0.0152 0.6060 1.1514 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7428 0.1774 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.506502 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085010190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420946446 Ry :2S 001: 2S -59.345489497 Ry :2PP001: 2P* -51.047596977 Ry :2P 001: 2P -50.130184381 Ry :3S 001: 3S -6.017086197 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.762 0.000 0.000 -857.762 :1S 002: 1S -2322.267988766 Ry :2S 002: 2S -355.324239145 Ry :2PP002: 2P* -332.849385570 Ry :2P 002: 2P -312.674445791 Ry :3S 002: 3S -70.068481077 Ry :3PP002: 3P* -60.830622398 Ry :3P 002: 3P -57.070314009 Ry :3DD002: 3D* -40.782182805 Ry :3D 002: 3D -39.995900196 Ry :4S 002: 4S -11.267887383 Ry :4PP002: 4P* -8.094126088 Ry :4P 002: 4P -7.380688715 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857852 0.000000 14883.099920 14888.957771 :RTO002: 2 114.706007 0.000000 226135.406746 226250.112753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2689582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4066417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007567 :DIS : CHARGE DISTANCE ( 0.0024262 for atom 1 spin 1) 0.0015915 :BIG check (qbig,qrms,qtot) 0.809D-03 0.127D-02 0.159D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37638 DISTAN 0.0001095 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004452 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.8484 Expected 0.0541 Next 0.0556 All 0.8936 :INFO : Bounds 0.532D-01 0.200D+00 0.180D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.012 RED 0.848 PRED 0.054 NEXT 0.056 :INFO : DMIXM and Projections 0.532D-01 0.556D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.145D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.141D-02 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4066740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269060 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.391 0.000 0.000 -48.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.391000000 partial forces ------- FeTe.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.32516 *10**21 V / m**2 V20 TOT/SRF= -0.28159 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16258 0.00000 0.00000 0.16258 0.00000 0.00000 0.00000 0.16258 0.00000 0.00000 0.16258 0.00000 0.00000 0.00000 -0.32516 0.00000 0.00000 -0.32516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.42789 *10**21 V / m**2 V20 TOT/SRF= -7.29877 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21394 0.00000 0.00000 4.21394 0.00000 0.00000 0.00000 4.21394 0.00000 0.00000 4.21394 0.00000 0.00000 0.00000 -8.42789 0.00000 0.00000 -8.42789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.725 0.000 0.000 810.725 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387798E-03 :DEN : DENSITY INTEGRALS = -12809.050781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48951 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48951 -0.73359 v5,v5c,v5x 0.12998 0.64137 -0.51139 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288175 -3.5288175 -3.5215864 -3.5215864 -3.5201341 :EIG00006: -3.5185331 -2.2574628 -2.2574375 -2.2562240 -2.2561348 :EIG00011: -2.2559813 -2.2559813 -2.2557369 -2.2557369 -2.2546325 :EIG00016: -2.2545905 -0.4890799 -0.3860514 0.0059669 0.1521006 :EIG00021: 0.1874920 0.1874920 0.2046834 0.2763833 0.2763833 :EIG00026: 0.2855695 0.3169874 0.3710281 0.3894395 0.3894395 :EIG00031: 0.4146907 0.4577670 0.5913703 0.5913703 0.6901713 :EIG00036: 0.7932439 0.7966917 0.8608026 0.8608026 0.8679155 :EIG00041: 1.1334295 1.1475670 1.1559989 1.3369471 1.3369471 :EIG00046: 1.3716755 1.4053192 1.4336202 1.4336202 1.4612295 :EIG00051: 1.5464993 1.5464993 1.6408474 1.6982801 1.7050396 :EIG00056: 1.7050396 1.7076121 1.7299383 1.7628691 1.8655371 :EIG00061: 1.9272788 1.9272788 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155728 0.210423 2.00000000 :BAN00023: 23 0.181334 0.225106 2.00000000 :BAN00024: 24 0.209457 0.291320 2.00000000 :BAN00025: 25 0.238904 0.291320 2.00000000 :BAN00026: 26 0.239507 0.322278 2.00000000 :BAN00027: 27 0.264701 0.329377 2.00000000 :BAN00028: 28 0.273169 0.371037 1.96195006 :BAN00029: 29 0.314400 0.400446 1.89257596 :BAN00030: 30 0.315335 0.413688 1.81831862 :BAN00031: 31 0.346060 0.471344 0.21153911 :BAN00032: 32 0.346625 0.484736 0.11561626 :BAN00033: 33 0.420563 0.591370 0.00000000 :BAN00034: 34 0.420680 0.591370 0.00000000 :BAN00035: 35 0.678283 0.857410 0.00000000 :BAN00036: 36 0.679619 0.877216 0.00000000 :BAN00037: 37 0.699367 0.914580 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86524 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2567 0.0329 2.1657 4.3544 0.0000 1.3555 1.1908 1.3022 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4874 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4581 0.1820 6.1970 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.244563 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7573 9.9766 0.0152 0.6059 1.1514 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7428 0.1774 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.506335 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085322828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420938329 Ry :2S 001: 2S -59.345495148 Ry :2PP001: 2P* -51.047601110 Ry :2P 001: 2P -50.130188647 Ry :3S 001: 3S -6.017096480 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.825 0.000 0.000 -858.825 :1S 002: 1S -2322.267994842 Ry :2S 002: 2S -355.324242986 Ry :2PP002: 2P* -332.849389841 Ry :2P 002: 2P -312.674449933 Ry :3S 002: 3S -70.068482281 Ry :3PP002: 3P* -60.830623702 Ry :3P 002: 3P -57.070315247 Ry :3DD002: 3D* -40.782184253 Ry :3D 002: 3D -39.995901615 Ry :4S 002: 4S -11.267888676 Ry :4PP002: 4P* -8.094127431 Ry :4P 002: 4P -7.380690091 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857911 0.000000 14883.099811 14888.957721 :RTO002: 2 114.706214 0.000000 226135.407714 226250.113928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4066740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007416 :DIS : CHARGE DISTANCE ( 0.0023771 for atom 1 spin 1) 0.0015594 :BIG check (qbig,qrms,qtot) 0.792D-03 0.125D-02 0.156D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0001046 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004364 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.9679 Expected 0.0556 Next 0.0535 All 0.9799 :INFO : Bounds 0.543D-01 0.200D+00 0.187D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.181 RED 0.968 PRED 0.056 NEXT 0.054 :INFO : DMIXM and Projections 0.543D-01 0.535D-01 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.148D-03 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.454D-03 |PRATT|= 0.141D-02 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.100 0.000 0.000 -48.100 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.100 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.100000000 partial forces ------- FeTe.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.32714 *10**21 V / m**2 V20 TOT/SRF= -0.28332 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16357 0.00000 0.00000 0.16357 0.00000 0.00000 0.00000 0.16357 0.00000 0.00000 0.16357 0.00000 0.00000 0.00000 -0.32714 0.00000 0.00000 -0.32714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.42627 *10**21 V / m**2 V20 TOT/SRF= -7.29736 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21314 0.00000 0.00000 4.21314 0.00000 0.00000 0.00000 4.21314 0.00000 0.00000 4.21314 0.00000 0.00000 0.00000 -8.42627 0.00000 0.00000 -8.42627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.139 0.000 0.000 812.139 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387918E-03 :DEN : DENSITY INTEGRALS = -12809.050277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48951 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48951 -0.73359 v5,v5c,v5x 0.12999 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01097 0.71247 -0.70150 v5,v5c,v5x 0.01097 0.71247 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288295 -3.5288295 -3.5215984 -3.5215984 -3.5201514 :EIG00006: -3.5185505 -2.2574643 -2.2574390 -2.2562255 -2.2561362 :EIG00011: -2.2559831 -2.2559831 -2.2557387 -2.2557387 -2.2546342 :EIG00016: -2.2545922 -0.4890826 -0.3860545 0.0059650 0.1520924 :EIG00021: 0.1874804 0.1874804 0.2046719 0.2763752 0.2763752 :EIG00026: 0.2855583 0.3169734 0.3710168 0.3894304 0.3894304 :EIG00031: 0.4146789 0.4577703 0.5913666 0.5913666 0.6901687 :EIG00036: 0.7932429 0.7966865 0.8608006 0.8608006 0.8679115 :EIG00041: 1.1334308 1.1475683 1.1559951 1.3369421 1.3369421 :EIG00046: 1.3716752 1.4053187 1.4336206 1.4336206 1.4612242 :EIG00051: 1.5464997 1.5464997 1.6408604 1.6982796 1.7050401 :EIG00056: 1.7050401 1.7076077 1.7299355 1.7628776 1.8655367 :EIG00061: 1.9272752 1.9272752 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155725 0.210420 2.00000000 :BAN00023: 23 0.181327 0.225101 2.00000000 :BAN00024: 24 0.209454 0.291309 2.00000000 :BAN00025: 25 0.238892 0.291309 2.00000000 :BAN00026: 26 0.239496 0.322264 2.00000000 :BAN00027: 27 0.264690 0.329370 2.00000000 :BAN00028: 28 0.273157 0.371026 1.96193915 :BAN00029: 29 0.314387 0.400437 1.89258697 :BAN00030: 30 0.315323 0.413679 1.81833172 :BAN00031: 31 0.346045 0.471339 0.21155697 :BAN00032: 32 0.346610 0.484731 0.11558519 :BAN00033: 33 0.420552 0.591367 0.00000000 :BAN00034: 34 0.420669 0.591367 0.00000000 :BAN00035: 35 0.678283 0.857410 0.00000000 :BAN00036: 36 0.679620 0.877215 0.00000000 :BAN00037: 37 0.699363 0.914577 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2568 0.0329 2.1657 4.3544 0.0000 1.3555 1.1908 1.3022 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4874 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4581 0.1820 6.1970 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.246302 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7573 9.9766 0.0152 0.6059 1.1513 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7427 0.1774 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.506562 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085741199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420932341 Ry :2S 001: 2S -59.345502402 Ry :2PP001: 2P* -51.047606827 Ry :2P 001: 2P -50.130194498 Ry :3S 001: 3S -6.017110389 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.921 0.000 0.000 -859.921 :1S 002: 1S -2322.267993650 Ry :2S 002: 2S -355.324241629 Ry :2PP002: 2P* -332.849388480 Ry :2P 002: 2P -312.674448573 Ry :3S 002: 3S -70.068481728 Ry :3PP002: 3P* -60.830623109 Ry :3P 002: 3P -57.070314709 Ry :3DD002: 3D* -40.782183553 Ry :3D 002: 3D -39.995900932 Ry :4S 002: 4S -11.267890085 Ry :4PP002: 4P* -8.094128917 Ry :4P 002: 4P -7.380691645 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857989 0.000000 14883.099662 14888.957651 :RTO002: 2 114.706474 0.000000 226135.408210 226250.114684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4040006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2691081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007204 :DIS : CHARGE DISTANCE ( 0.0023101 for atom 1 spin 1) 0.0015153 :BIG check (qbig,qrms,qtot) 0.770D-03 0.121D-02 0.152D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37646 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004240 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9628 Expected 0.0535 Next 0.0354 All 0.9715 :INFO : Bounds 0.559D-01 0.200D+00 0.282D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.376 RED 0.963 PRED 0.054 NEXT 0.035 :INFO : DMIXM and Projections 0.559D-01 0.354D-01 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.152D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.141D-02 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.782 0.000 0.000 -47.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.782000000 partial forces ------- FeTe.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.32186 *10**21 V / m**2 V20 TOT/SRF= -0.27874 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16093 0.00000 0.00000 0.16093 0.00000 0.00000 0.00000 0.16093 0.00000 0.00000 0.16093 0.00000 0.00000 0.00000 -0.32186 0.00000 0.00000 -0.32186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43883 *10**21 V / m**2 V20 TOT/SRF= -7.30824 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21941 0.00000 0.00000 4.21941 0.00000 0.00000 0.00000 4.21941 0.00000 0.00000 4.21941 0.00000 0.00000 0.00000 -8.43883 0.00000 0.00000 -8.43883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.952 0.000 0.000 811.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387375E-03 :DEN : DENSITY INTEGRALS = -12809.049542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48952 -0.73361 v5,v5c,v5x 0.13000 0.64141 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288665 -3.5288665 -3.5216358 -3.5216358 -3.5202185 :EIG00006: -3.5186177 -2.2574614 -2.2574361 -2.2562223 -2.2561330 :EIG00011: -2.2559788 -2.2559788 -2.2557344 -2.2557344 -2.2546292 :EIG00016: -2.2545872 -0.4890832 -0.3860550 0.0059613 0.1520759 :EIG00021: 0.1874491 0.1874491 0.2046466 0.2763538 0.2763538 :EIG00026: 0.2855180 0.3169265 0.3709863 0.3894023 0.3894023 :EIG00031: 0.4146489 0.4577705 0.5913521 0.5913521 0.6901675 :EIG00036: 0.7932380 0.7966736 0.8607983 0.8607983 0.8679037 :EIG00041: 1.1334268 1.1475686 1.1559900 1.3369379 1.3369379 :EIG00046: 1.3716783 1.4053183 1.4336214 1.4336214 1.4612216 :EIG00051: 1.5464974 1.5464974 1.6408699 1.6982768 1.7050403 :EIG00056: 1.7050403 1.7076014 1.7299298 1.7628844 1.8655360 :EIG00061: 1.9272699 1.9272699 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155718 0.210408 2.00000000 :BAN00023: 23 0.181311 0.225094 2.00000000 :BAN00024: 24 0.209440 0.291280 2.00000000 :BAN00025: 25 0.238858 0.291280 2.00000000 :BAN00026: 26 0.239462 0.322216 2.00000000 :BAN00027: 27 0.264662 0.329341 2.00000000 :BAN00028: 28 0.273122 0.370996 1.96191403 :BAN00029: 29 0.314347 0.400412 1.89257890 :BAN00030: 30 0.315286 0.413657 1.81835995 :BAN00031: 31 0.345996 0.471318 0.21157470 :BAN00032: 32 0.346561 0.484713 0.11557242 :BAN00033: 33 0.420516 0.591352 0.00000000 :BAN00034: 34 0.420634 0.591352 0.00000000 :BAN00035: 35 0.678275 0.857406 0.00000000 :BAN00036: 36 0.679612 0.877211 0.00000000 :BAN00037: 37 0.699355 0.914570 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86520 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2571 0.0329 2.1657 4.3544 0.0000 1.3556 1.1907 1.3022 2.4086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4874 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1820 6.1973 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.255362 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7572 9.9766 0.0152 0.6059 1.1513 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7426 0.1773 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.508206 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086803124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420932190 Ry :2S 001: 2S -59.345536152 Ry :2PP001: 2P* -51.047636376 Ry :2P 001: 2P -50.130224413 Ry :3S 001: 3S -6.017159159 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.763 0.000 0.000 -859.763 :1S 002: 1S -2322.267969373 Ry :2S 002: 2S -355.324221652 Ry :2PP002: 2P* -332.849367596 Ry :2P 002: 2P -312.674427959 Ry :3S 002: 3S -70.068469779 Ry :3PP002: 3P* -60.830610823 Ry :3P 002: 3P -57.070302744 Ry :3DD002: 3D* -40.782170635 Ry :3D 002: 3D -39.995888130 Ry :4S 002: 4S -11.267884998 Ry :4PP002: 4P* -8.094124063 Ry :4P 002: 4P -7.380687005 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858087 0.000000 14883.099019 14888.957105 :RTO002: 2 114.706411 0.000000 226135.407461 226250.113872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4036980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2693675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006284 :DIS : CHARGE DISTANCE ( 0.0020147 for atom 1 spin 1) 0.0013216 :BIG check (qbig,qrms,qtot) 0.672D-03 0.106D-02 0.132D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37658 DISTAN 0.0000850 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003683 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.8604 Expected 0.0354 Next 0.0364 All 0.8684 :INFO : Bounds 0.644D-01 0.200D+00 0.275D+01 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 4.602 RED 0.860 PRED 0.035 NEXT 0.036 :INFO : DMIXM and Projections 0.644D-01 0.364D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.157D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.141D-02 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.811 0.000 0.000 -47.811 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.811 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.811000000 partial forces ------- FeTe.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.31785 *10**21 V / m**2 V20 TOT/SRF= -0.27527 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15893 0.00000 0.00000 0.15893 0.00000 0.00000 0.00000 0.15893 0.00000 0.00000 0.15893 0.00000 0.00000 0.00000 -0.31785 0.00000 0.00000 -0.31785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.44751 *10**21 V / m**2 V20 TOT/SRF= -7.31576 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22375 0.00000 0.00000 4.22375 0.00000 0.00000 0.00000 4.22375 0.00000 0.00000 4.22375 0.00000 0.00000 0.00000 -8.44751 0.00000 0.00000 -8.44751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.667 0.000 0.000 811.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387000E-03 :DEN : DENSITY INTEGRALS = -12809.048826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48952 -0.73361 v5,v5c,v5x 0.13000 0.64143 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288935 -3.5288935 -3.5216631 -3.5216631 -3.5202665 :EIG00006: -3.5186657 -2.2574593 -2.2574340 -2.2562200 -2.2561307 :EIG00011: -2.2559757 -2.2559757 -2.2557314 -2.2557314 -2.2546256 :EIG00016: -2.2545837 -0.4890832 -0.3860549 0.0059588 0.1520642 :EIG00021: 0.1874272 0.1874272 0.2046286 0.2763388 0.2763388 :EIG00026: 0.2854892 0.3168931 0.3709642 0.3893825 0.3893825 :EIG00031: 0.4146271 0.4577700 0.5913416 0.5913416 0.6901667 :EIG00036: 0.7932339 0.7966647 0.8607969 0.8607969 0.8678985 :EIG00041: 1.1334233 1.1475683 1.1559869 1.3369355 1.3369355 :EIG00046: 1.3716807 1.4053181 1.4336219 1.4336219 1.4612206 :EIG00051: 1.5464955 1.5464955 1.6408745 1.6982747 1.7050404 :EIG00056: 1.7050404 1.7075971 1.7299258 1.7628878 1.8655354 :EIG00061: 1.9272665 1.9272665 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210399 2.00000000 :BAN00023: 23 0.181299 0.225090 2.00000000 :BAN00024: 24 0.209430 0.291259 2.00000000 :BAN00025: 25 0.238834 0.291259 2.00000000 :BAN00026: 26 0.239438 0.322183 2.00000000 :BAN00027: 27 0.264642 0.329321 2.00000000 :BAN00028: 28 0.273098 0.370974 1.96189616 :BAN00029: 29 0.314318 0.400395 1.89257700 :BAN00030: 30 0.315260 0.413642 1.81837842 :BAN00031: 31 0.345961 0.471303 0.21160039 :BAN00032: 32 0.346527 0.484700 0.11554804 :BAN00033: 33 0.420491 0.591342 0.00000000 :BAN00034: 34 0.420608 0.591342 0.00000000 :BAN00035: 35 0.678268 0.857403 0.00000000 :BAN00036: 36 0.679605 0.877208 0.00000000 :BAN00037: 37 0.699350 0.914565 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2572 0.0329 2.1657 4.3544 0.0000 1.3557 1.1907 1.3022 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1820 6.1975 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.261642 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7571 9.9766 0.0152 0.6059 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7425 0.1773 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.509449 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087561556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420939009 Ry :2S 001: 2S -59.345563802 Ry :2PP001: 2P* -51.047661453 Ry :2P 001: 2P -50.130249714 Ry :3S 001: 3S -6.017194504 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.537 0.000 0.000 -859.537 :1S 002: 1S -2322.267954699 Ry :2S 002: 2S -355.324209646 Ry :2PP002: 2P* -332.849355033 Ry :2P 002: 2P -312.674415561 Ry :3S 002: 3S -70.068462561 Ry :3PP002: 3P* -60.830603407 Ry :3P 002: 3P -57.070295514 Ry :3DD002: 3D* -40.782162850 Ry :3D 002: 3D -39.995880412 Ry :4S 002: 4S -11.267881565 Ry :4PP002: 4P* -8.094120753 Ry :4P 002: 4P -7.380683809 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858146 0.000000 14883.098652 14888.956797 :RTO002: 2 114.706318 0.000000 226135.406934 226250.113252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4034835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005609 :DIS : CHARGE DISTANCE ( 0.0018002 for atom 1 spin 1) 0.0011806 :BIG check (qbig,qrms,qtot) 0.600D-03 0.943D-03 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0000751 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003281 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.8871 Expected 0.0364 Next 0.0400 All 0.8907 :INFO : Bounds 0.723D-01 0.200D+00 0.250D+01 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 4.868 RED 0.887 PRED 0.036 NEXT 0.040 :INFO : DMIXM and Projections 0.723D-01 0.400D-01 :DIRP : |BROYD|= 0.917D-04 |PRATT|= 0.164D-03 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.404D-03 |PRATT|= 0.142D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.870 0.000 0.000 -47.870 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.870 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.870000000 partial forces ------- FeTe.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.31582 *10**21 V / m**2 V20 TOT/SRF= -0.27350 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 -0.31582 0.00000 0.00000 -0.31582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.44974 *10**21 V / m**2 V20 TOT/SRF= -7.31769 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22487 0.00000 0.00000 4.22487 0.00000 0.00000 0.00000 4.22487 0.00000 0.00000 4.22487 0.00000 0.00000 0.00000 -8.44974 0.00000 0.00000 -8.44974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.719 0.000 0.000 811.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387000E-03 :DEN : DENSITY INTEGRALS = -12809.048044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48953 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48953 -0.73362 v5,v5c,v5x 0.13001 0.64143 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289091 -3.5289091 -3.5216787 -3.5216787 -3.5202918 :EIG00006: -3.5186911 -2.2574593 -2.2574340 -2.2562199 -2.2561306 :EIG00011: -2.2559756 -2.2559756 -2.2557312 -2.2557312 -2.2546254 :EIG00016: -2.2545834 -0.4890836 -0.3860554 0.0059572 0.1520572 :EIG00021: 0.1874155 0.1874155 0.2046181 0.2763307 0.2763307 :EIG00026: 0.2854739 0.3168753 0.3709515 0.3893719 0.3893719 :EIG00031: 0.4146143 0.4577695 0.5913359 0.5913359 0.6901657 :EIG00036: 0.7932306 0.7966599 0.8607959 0.8607959 0.8678956 :EIG00041: 1.1334209 1.1475679 1.1559854 1.3369340 1.3369340 :EIG00046: 1.3716820 1.4053180 1.4336221 1.4336221 1.4612201 :EIG00051: 1.5464941 1.5464941 1.6408758 1.6982735 1.7050402 :EIG00056: 1.7050402 1.7075942 1.7299234 1.7628883 1.8655345 :EIG00061: 1.9272648 1.9272648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155710 0.210393 2.00000000 :BAN00023: 23 0.181293 0.225087 2.00000000 :BAN00024: 24 0.209425 0.291248 2.00000000 :BAN00025: 25 0.238821 0.291248 2.00000000 :BAN00026: 26 0.239424 0.322165 2.00000000 :BAN00027: 27 0.264631 0.329309 2.00000000 :BAN00028: 28 0.273085 0.370961 1.96188606 :BAN00029: 29 0.314303 0.400386 1.89258273 :BAN00030: 30 0.315246 0.413634 1.81838755 :BAN00031: 31 0.345943 0.471295 0.21160936 :BAN00032: 32 0.346508 0.484693 0.11553430 :BAN00033: 33 0.420477 0.591336 0.00000000 :BAN00034: 34 0.420594 0.591336 0.00000000 :BAN00035: 35 0.678264 0.857401 0.00000000 :BAN00036: 36 0.679601 0.877206 0.00000000 :BAN00037: 37 0.699347 0.914562 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5202 6.2573 0.0329 2.1657 4.3544 0.0000 1.3557 1.1907 1.3022 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1820 6.1976 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.264599 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7571 9.9766 0.0152 0.6059 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7425 0.1773 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.510207 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088010575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420952922 Ry :2S 001: 2S -59.345583387 Ry :2PP001: 2P* -51.047680355 Ry :2P 001: 2P -50.130268674 Ry :3S 001: 3S -6.017214021 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.578 0.000 0.000 -859.578 :1S 002: 1S -2322.267951552 Ry :2S 002: 2S -355.324207399 Ry :2PP002: 2P* -332.849352595 Ry :2P 002: 2P -312.674413180 Ry :3S 002: 3S -70.068461812 Ry :3PP002: 3P* -60.830602597 Ry :3P 002: 3P -57.070294754 Ry :3DD002: 3D* -40.782161931 Ry :3D 002: 3D -39.995879513 Ry :4S 002: 4S -11.267881446 Ry :4PP002: 4P* -8.094120632 Ry :4P 002: 4P -7.380683692 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858172 0.000000 14883.098622 14888.956794 :RTO002: 2 114.706299 0.000000 226135.406731 226250.113030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005259 :DIS : CHARGE DISTANCE ( 0.0016865 for atom 1 spin 1) 0.0011062 :BIG check (qbig,qrms,qtot) 0.562D-03 0.883D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003071 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.9366 Expected 0.0400 Next 0.0346 All 0.9362 :INFO : Bounds 0.772D-01 0.200D+00 0.289D+01 0.772D-01 :DIRM : MEMORY 8/8 RESCALE 5.185 RED 0.937 PRED 0.040 NEXT 0.035 :INFO : DMIXM and Projections 0.772D-01 0.346D-01 :DIRP : |BROYD|= 0.680D-03 |PRATT|= 0.175D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.142D-02 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.859 0.000 0.000 -47.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.859000000 partial forces ------- FeTe.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.30286 *10**21 V / m**2 V20 TOT/SRF= -0.26228 0.00992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15143 0.00000 0.00000 0.15143 0.00000 0.00000 0.00000 0.15143 0.00000 0.00000 0.15143 0.00000 0.00000 0.00000 -0.30286 0.00000 0.00000 -0.30286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.46400 *10**21 V / m**2 V20 TOT/SRF= -7.33004 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23200 0.00000 0.00000 4.23200 0.00000 0.00000 0.00000 4.23200 0.00000 0.00000 4.23200 0.00000 0.00000 0.00000 -8.46400 0.00000 0.00000 -8.46400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.517 0.000 0.000 812.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387114E-03 :DEN : DENSITY INTEGRALS = -12809.042238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48954 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48954 -0.73365 v5,v5c,v5x 0.13003 0.64147 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290212 -3.5290212 -3.5217918 -3.5217918 -3.5204718 :EIG00006: -3.5188714 -2.2574595 -2.2574342 -2.2562199 -2.2561307 :EIG00011: -2.2559754 -2.2559754 -2.2557310 -2.2557310 -2.2546244 :EIG00016: -2.2545824 -0.4890872 -0.3860595 0.0059462 0.1520067 :EIG00021: 0.1873309 0.1873309 0.2045418 0.2762716 0.2762716 :EIG00026: 0.2853647 0.3167483 0.3708588 0.3892960 0.3892960 :EIG00031: 0.4145211 0.4577665 0.5912946 0.5912946 0.6901579 :EIG00036: 0.7932074 0.7966252 0.8607892 0.8607892 0.8678749 :EIG00041: 1.1334042 1.1475652 1.1559741 1.3369226 1.3369226 :EIG00046: 1.3716909 1.4053165 1.4336229 1.4336229 1.4612151 :EIG00051: 1.5464841 1.5464841 1.6408868 1.6982649 1.7050391 :EIG00056: 1.7050391 1.7075731 1.7299058 1.7628937 1.8655285 :EIG00061: 1.9272518 1.9272518 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210356 2.00000000 :BAN00023: 23 0.181248 0.225066 2.00000000 :BAN00024: 24 0.209385 0.291167 2.00000000 :BAN00025: 25 0.238726 0.291167 2.00000000 :BAN00026: 26 0.239329 0.322036 2.00000000 :BAN00027: 27 0.264552 0.329230 2.00000000 :BAN00028: 28 0.272990 0.370868 1.96181247 :BAN00029: 29 0.314190 0.400318 1.89263249 :BAN00030: 30 0.315142 0.413574 1.81845291 :BAN00031: 31 0.345810 0.471237 0.21166742 :BAN00032: 32 0.346375 0.484641 0.11543471 :BAN00033: 33 0.420376 0.591295 0.00000000 :BAN00034: 34 0.420494 0.591295 0.00000000 :BAN00035: 35 0.678237 0.857388 0.00000000 :BAN00036: 36 0.679573 0.877192 0.00000000 :BAN00037: 37 0.699324 0.914541 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2581 0.0328 2.1657 4.3544 0.0000 1.3559 1.1906 1.3021 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1819 6.1983 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.285187 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7422 0.1773 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.515457 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091256298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421051738 Ry :2S 001: 2S -59.345724110 Ry :2PP001: 2P* -51.047816093 Ry :2P 001: 2P -50.130404838 Ry :3S 001: 3S -6.017354102 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.219 0.000 0.000 -860.219 :1S 002: 1S -2322.267934454 Ry :2S 002: 2S -355.324195280 Ry :2PP002: 2P* -332.849339406 Ry :2P 002: 2P -312.674400306 Ry :3S 002: 3S -70.068458275 Ry :3PP002: 3P* -60.830598719 Ry :3P 002: 3P -57.070291159 Ry :3DD002: 3D* -40.782157415 Ry :3D 002: 3D -39.995875108 Ry :4S 002: 4S -11.267881426 Ry :4PP002: 4P* -8.094120591 Ry :4P 002: 4P -7.380683669 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858366 0.000000 14883.098457 14888.956822 :RTO002: 2 114.706206 0.000000 226135.405630 226250.111836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4025306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002766 :DIS : CHARGE DISTANCE ( 0.0008736 for atom 1 spin 1) 0.0005751 :BIG check (qbig,qrms,qtot) 0.291D-03 0.458D-03 0.575D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001579 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.626D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.5199 Expected 0.0346 Next 0.0772 All 0.5142 :INFO : Bounds 0.150D+00 0.200D+00 0.130D+01 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 6.256 RED 0.520 PRED 0.035 NEXT 0.077 :INFO : DMIXM and Projections 0.150D+00 0.772D-01 :DIRP : |BROYD|= 0.860D-03 |PRATT|= 0.216D-03 ANGLE= 53.4 DEGREES :DIRB : |BROYD|= 0.307D-02 |PRATT|= 0.142D-02 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.702 0.000 0.000 -47.702 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.702000000 partial forces ------- FeTe.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.28990 *10**21 V / m**2 V20 TOT/SRF= -0.25106 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14495 0.00000 0.00000 0.14495 0.00000 0.00000 0.00000 0.14495 0.00000 0.00000 0.14495 0.00000 0.00000 0.00000 -0.28990 0.00000 0.00000 -0.28990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47834 *10**21 V / m**2 V20 TOT/SRF= -7.34246 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23917 0.00000 0.00000 4.23917 0.00000 0.00000 0.00000 4.23917 0.00000 0.00000 4.23917 0.00000 0.00000 0.00000 -8.47834 0.00000 0.00000 -8.47834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.398 0.000 0.000 813.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387303E-03 :DEN : DENSITY INTEGRALS = -12809.036382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22325 -0.48956 -0.73368 v5,v5c,v5x 0.13006 0.64152 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291398 -3.5291398 -3.5219114 -3.5219114 -3.5206609 :EIG00006: -3.5190609 -2.2574579 -2.2574325 -2.2562181 -2.2561288 :EIG00011: -2.2559731 -2.2559731 -2.2557286 -2.2557286 -2.2546210 :EIG00016: -2.2545790 -0.4890903 -0.3860632 0.0059353 0.1519536 :EIG00021: 0.1872418 0.1872418 0.2044610 0.2762095 0.2762095 :EIG00026: 0.2852497 0.3166144 0.3707607 0.3892161 0.3892161 :EIG00031: 0.4144224 0.4577637 0.5912514 0.5912514 0.6901499 :EIG00036: 0.7931826 0.7965886 0.8607825 0.8607825 0.8678525 :EIG00041: 1.1333864 1.1475624 1.1559628 1.3369107 1.3369107 :EIG00046: 1.3717017 1.4053153 1.4336242 1.4336242 1.4612103 :EIG00051: 1.5464739 1.5464739 1.6408965 1.6982559 1.7050377 :EIG00056: 1.7050377 1.7075508 1.7298878 1.7628981 1.8655226 :EIG00061: 1.9272385 1.9272385 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155667 0.210318 2.00000000 :BAN00023: 23 0.181200 0.225044 2.00000000 :BAN00024: 24 0.209344 0.291082 2.00000000 :BAN00025: 25 0.238625 0.291082 2.00000000 :BAN00026: 26 0.239229 0.321901 2.00000000 :BAN00027: 27 0.264469 0.329146 2.00000000 :BAN00028: 28 0.272889 0.370770 1.96173505 :BAN00029: 29 0.314071 0.400248 1.89269260 :BAN00030: 30 0.315032 0.413512 1.81852329 :BAN00031: 31 0.345670 0.471175 0.21172883 :BAN00032: 32 0.346236 0.484587 0.11532977 :BAN00033: 33 0.420269 0.591251 0.00000000 :BAN00034: 34 0.420388 0.591251 0.00000000 :BAN00035: 35 0.678207 0.857374 0.00000000 :BAN00036: 36 0.679543 0.877177 0.00000000 :BAN00037: 37 0.699300 0.914518 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2588 0.0328 2.1657 4.3544 0.0000 1.3562 1.1906 1.3021 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1287 0.4580 0.1819 6.1990 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.306636 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1492 1.7419 0.1772 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.520845 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094631513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8013570548 = 26.1642918576 sum_i Sigma_oo(i)*n(i)/2= 81.8525437146 *n/2= 81.8626910295 :EORB -0.744002436738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421148900 Ry :2S 001: 2S -59.345868527 Ry :2PP001: 2P* -51.047954843 Ry :2P 001: 2P -50.130544077 Ry :3S 001: 3S -6.017501772 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.944 0.000 0.000 -860.944 :1S 002: 1S -2322.267916658 Ry :2S 002: 2S -355.324181728 Ry :2PP002: 2P* -332.849324922 Ry :2P 002: 2P -312.674386097 Ry :3S 002: 3S -70.068452364 Ry :3PP002: 3P* -60.830592503 Ry :3P 002: 3P -57.070285199 Ry :3DD002: 3D* -40.782150622 Ry :3D 002: 3D -39.995868414 Ry :4S 002: 4S -11.267879044 Ry :4PP002: 4P* -8.094118236 Ry :4P 002: 4P -7.380681364 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858574 0.000000 14883.098244 14888.956818 :RTO002: 2 114.706016 0.000000 226135.404500 226250.110516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0000411 for atom 1 spin 1) 0.0000280 :BIG check (qbig,qrms,qtot) 0.137D-04 0.219D-04 0.280D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37695 DISTAN 0.0000109 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000075 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.2111 Expected 0.0772 Next 0.9477 All 0.0593 :INFO : Bounds 0.300D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.044 RED 0.211 PRED 0.077 NEXT 0.948 :INFO : DMIXM and Projections 0.106D+00 0.948D+00 :DIRP : |BROYD|= 0.556D-04 |PRATT|= 0.361D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.852D-04 |PRATT|= 0.590D-04 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.546 0.000 0.000 -47.546 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.546000000 partial forces ------- FeTe.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29082 *10**21 V / m**2 V20 TOT/SRF= -0.25186 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14541 0.00000 0.00000 0.14541 0.00000 0.00000 0.00000 0.14541 0.00000 0.00000 0.14541 0.00000 0.00000 0.00000 -0.29082 0.00000 0.00000 -0.29082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47710 *10**21 V / m**2 V20 TOT/SRF= -7.34138 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23855 0.00000 0.00000 4.23855 0.00000 0.00000 0.00000 4.23855 0.00000 0.00000 4.23855 0.00000 0.00000 0.00000 -8.47710 0.00000 0.00000 -8.47710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.514 0.000 0.000 813.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387406E-03 :DEN : DENSITY INTEGRALS = -12809.036452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22325 -0.48956 -0.73369 v5,v5c,v5x 0.13006 0.64152 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291401 -3.5291401 -3.5219117 -3.5219117 -3.5206597 :EIG00006: -3.5190597 -2.2574569 -2.2574315 -2.2562172 -2.2561279 :EIG00011: -2.2559719 -2.2559719 -2.2557274 -2.2557274 -2.2546197 :EIG00016: -2.2545777 -0.4890900 -0.3860627 0.0059359 0.1519537 :EIG00021: 0.1872421 0.1872421 0.2044607 0.2762098 0.2762098 :EIG00026: 0.2852502 0.3166148 0.3707603 0.3892165 0.3892165 :EIG00031: 0.4144218 0.4577639 0.5912516 0.5912516 0.6901498 :EIG00036: 0.7931821 0.7965887 0.8607828 0.8607828 0.8678520 :EIG00041: 1.1333862 1.1475622 1.1559632 1.3369107 1.3369107 :EIG00046: 1.3717027 1.4053154 1.4336243 1.4336243 1.4612105 :EIG00051: 1.5464741 1.5464741 1.6408946 1.6982558 1.7050375 :EIG00056: 1.7050375 1.7075507 1.7298881 1.7628970 1.8655228 :EIG00061: 1.9272388 1.9272388 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155667 0.210318 2.00000000 :BAN00023: 23 0.181200 0.225044 2.00000000 :BAN00024: 24 0.209344 0.291083 2.00000000 :BAN00025: 25 0.238625 0.291083 2.00000000 :BAN00026: 26 0.239229 0.321902 2.00000000 :BAN00027: 27 0.264469 0.329147 2.00000000 :BAN00028: 28 0.272890 0.370770 1.96173455 :BAN00029: 29 0.314072 0.400248 1.89269674 :BAN00030: 30 0.315032 0.413512 1.81852199 :BAN00031: 31 0.345670 0.471175 0.21172527 :BAN00032: 32 0.346236 0.484587 0.11532868 :BAN00033: 33 0.420270 0.591252 0.00000000 :BAN00034: 34 0.420388 0.591252 0.00000000 :BAN00035: 35 0.678206 0.857374 0.00000000 :BAN00036: 36 0.679543 0.877178 0.00000000 :BAN00037: 37 0.699300 0.914518 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.359274 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390612 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093589369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421145146 Ry :2S 001: 2S -59.345866276 Ry :2PP001: 2P* -51.047952404 Ry :2P 001: 2P -50.130541656 Ry :3S 001: 3S -6.017501556 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.054 0.000 0.000 -861.054 :1S 002: 1S -2322.267919687 Ry :2S 002: 2S -355.324183420 Ry :2PP002: 2P* -332.849326881 Ry :2P 002: 2P -312.674387976 Ry :3S 002: 3S -70.068452025 Ry :3PP002: 3P* -60.830592247 Ry :3P 002: 3P -57.070284873 Ry :3DD002: 3D* -40.782150509 Ry :3D 002: 3D -39.995868275 Ry :4S 002: 4S -11.267877850 Ry :4PP002: 4P* -8.094117057 Ry :4P 002: 4P -7.380680188 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858909 0.000000 14883.098260 14888.957169 :RTO002: 2 114.708269 0.000000 226135.404636 226250.112906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000936 :DIS : CHARGE DISTANCE ( 0.0009009 for atom 1 spin 1) 0.0004972 :BIG check (qbig,qrms,qtot) 0.300D-03 0.453D-03 0.497D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37694 DISTAN 0.0001060 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002263 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 22.5429 Expected 0.9477 Next 0.0402 All 24.9477 :INFO : Bounds 0.528D-01 0.200D+00 0.249D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.906 RED 22.543 PRED 0.948 NEXT 0.040 :INFO : DMIXM and Projections 0.528D-01 0.402D-01 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.171D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.737D-04 |PRATT|= 0.728D-03 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.540 0.000 0.000 -47.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.540000000 partial forces ------- FeTe.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29017 *10**21 V / m**2 V20 TOT/SRF= -0.25129 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14508 0.00000 0.00000 0.14508 0.00000 0.00000 0.00000 0.14508 0.00000 0.00000 0.14508 0.00000 0.00000 0.00000 -0.29017 0.00000 0.00000 -0.29017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47832 *10**21 V / m**2 V20 TOT/SRF= -7.34244 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23916 0.00000 0.00000 4.23916 0.00000 0.00000 0.00000 4.23916 0.00000 0.00000 4.23916 0.00000 0.00000 0.00000 -8.47832 0.00000 0.00000 -8.47832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.425 0.000 0.000 813.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387307E-03 :DEN : DENSITY INTEGRALS = -12809.036436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22325 -0.48956 -0.73369 v5,v5c,v5x 0.13006 0.64152 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291401 -3.5291401 -3.5219117 -3.5219117 -3.5206611 :EIG00006: -3.5190610 -2.2574575 -2.2574321 -2.2562177 -2.2561285 :EIG00011: -2.2559726 -2.2559726 -2.2557281 -2.2557281 -2.2546204 :EIG00016: -2.2545784 -0.4890902 -0.3860630 0.0059355 0.1519535 :EIG00021: 0.1872416 0.1872416 0.2044608 0.2762094 0.2762094 :EIG00026: 0.2852495 0.3166141 0.3707604 0.3892160 0.3892160 :EIG00031: 0.4144221 0.4577638 0.5912513 0.5912513 0.6901499 :EIG00036: 0.7931825 0.7965886 0.8607826 0.8607826 0.8678522 :EIG00041: 1.1333864 1.1475624 1.1559628 1.3369106 1.3369106 :EIG00046: 1.3717020 1.4053153 1.4336242 1.4336242 1.4612103 :EIG00051: 1.5464740 1.5464740 1.6408963 1.6982558 1.7050376 :EIG00056: 1.7050376 1.7075508 1.7298879 1.7628981 1.8655227 :EIG00061: 1.9272385 1.9272385 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155667 0.210318 2.00000000 :BAN00023: 23 0.181200 0.225044 2.00000000 :BAN00024: 24 0.209344 0.291082 2.00000000 :BAN00025: 25 0.238625 0.291082 2.00000000 :BAN00026: 26 0.239229 0.321901 2.00000000 :BAN00027: 27 0.264469 0.329146 2.00000000 :BAN00028: 28 0.272889 0.370770 1.96173516 :BAN00029: 29 0.314071 0.400248 1.89269536 :BAN00030: 30 0.315032 0.413511 1.81852441 :BAN00031: 31 0.345669 0.471175 0.21172982 :BAN00032: 32 0.346236 0.484587 0.11532992 :BAN00033: 33 0.420269 0.591251 0.00000000 :BAN00034: 34 0.420388 0.591251 0.00000000 :BAN00035: 35 0.678207 0.857374 0.00000000 :BAN00036: 36 0.679543 0.877178 0.00000000 :BAN00037: 37 0.699300 0.914518 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.359679 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390713 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093616034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421146470 Ry :2S 001: 2S -59.345867519 Ry :2PP001: 2P* -51.047953659 Ry :2P 001: 2P -50.130542909 Ry :3S 001: 3S -6.017501998 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.971 0.000 0.000 -860.971 :1S 002: 1S -2322.267916979 Ry :2S 002: 2S -355.324181715 Ry :2PP002: 2P* -332.849324975 Ry :2P 002: 2P -312.674386130 Ry :3S 002: 3S -70.068451893 Ry :3PP002: 3P* -60.830592051 Ry :3P 002: 3P -57.070284733 Ry :3DD002: 3D* -40.782150199 Ry :3D 002: 3D -39.995867986 Ry :4S 002: 4S -11.267878519 Ry :4PP002: 4P* -8.094117724 Ry :4P 002: 4P -7.380680861 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858910 0.000000 14883.098225 14888.957135 :RTO002: 2 114.708313 0.000000 226135.404544 226250.112857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000928 :DIS : CHARGE DISTANCE ( 0.0009023 for atom 1 spin 1) 0.0004976 :BIG check (qbig,qrms,qtot) 0.301D-03 0.454D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37695 DISTAN 0.0001067 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002270 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0048 Expected 0.0402 Next 0.0125 All 1.0031 :INFO : Bounds 0.526D-01 0.200D+00 0.801D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 1.005 PRED 0.040 NEXT 0.012 :INFO : DMIXM and Projections 0.526D-01 0.125D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.166D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.727D-03 ANGLE= 72.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.546 0.000 0.000 -47.546 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.546000000 partial forces ------- FeTe.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29458 *10**21 V / m**2 V20 TOT/SRF= -0.25511 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14729 0.00000 0.00000 0.14729 0.00000 0.00000 0.00000 0.14729 0.00000 0.00000 0.14729 0.00000 0.00000 0.00000 -0.29458 0.00000 0.00000 -0.29458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47134 *10**21 V / m**2 V20 TOT/SRF= -7.33640 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23567 0.00000 0.00000 4.23567 0.00000 0.00000 0.00000 4.23567 0.00000 0.00000 4.23567 0.00000 0.00000 0.00000 -8.47134 0.00000 0.00000 -8.47134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.017 0.000 0.000 814.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387895E-03 :DEN : DENSITY INTEGRALS = -12809.036768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70153 v5,v5c,v5x 0.01101 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291411 -3.5291411 -3.5219127 -3.5219127 -3.5206545 :EIG00006: -3.5190544 -2.2574526 -2.2574273 -2.2562132 -2.2561239 :EIG00011: -2.2559670 -2.2559670 -2.2557226 -2.2557226 -2.2546145 :EIG00016: -2.2545725 -0.4890884 -0.3860610 0.0059384 0.1519542 :EIG00021: 0.1872435 0.1872435 0.2044597 0.2762110 0.2762110 :EIG00026: 0.2852524 0.3166167 0.3707591 0.3892179 0.3892179 :EIG00031: 0.4144200 0.4577647 0.5912525 0.5912525 0.6901496 :EIG00036: 0.7931803 0.7965892 0.8607840 0.8607840 0.8678500 :EIG00041: 1.1333852 1.1475617 1.1559648 1.3369107 1.3369107 :EIG00046: 1.3717069 1.4053159 1.4336247 1.4336247 1.4612113 :EIG00051: 1.5464748 1.5464748 1.6408868 1.6982553 1.7050366 :EIG00056: 1.7050366 1.7075503 1.7298894 1.7628919 1.8655238 :EIG00061: 1.9272400 1.9272400 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210320 2.00000000 :BAN00023: 23 0.181201 0.225044 2.00000000 :BAN00024: 24 0.209346 0.291084 2.00000000 :BAN00025: 25 0.238626 0.291084 2.00000000 :BAN00026: 26 0.239230 0.321904 2.00000000 :BAN00027: 27 0.264470 0.329148 2.00000000 :BAN00028: 28 0.272891 0.370768 1.96173238 :BAN00029: 29 0.314073 0.400250 1.89271066 :BAN00030: 30 0.315033 0.413513 1.81851602 :BAN00031: 31 0.345672 0.471176 0.21171003 :BAN00032: 32 0.346238 0.484588 0.11532401 :BAN00033: 33 0.420271 0.591253 0.00000000 :BAN00034: 34 0.420389 0.591253 0.00000000 :BAN00035: 35 0.678205 0.857375 0.00000000 :BAN00036: 36 0.679541 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.357530 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390017 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093455504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421129014 Ry :2S 001: 2S -59.345856181 Ry :2PP001: 2P* -51.047941540 Ry :2P 001: 2P -50.130530867 Ry :3S 001: 3S -6.017500320 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.529 0.000 0.000 -861.529 :1S 002: 1S -2322.267931946 Ry :2S 002: 2S -355.324190213 Ry :2PP002: 2P* -332.849334764 Ry :2P 002: 2P -312.674395533 Ry :3S 002: 3S -70.068450555 Ry :3PP002: 3P* -60.830591114 Ry :3P 002: 3P -57.070283457 Ry :3DD002: 3D* -40.782149956 Ry :3D 002: 3D -39.995867615 Ry :4S 002: 4S -11.267872920 Ry :4PP002: 4P* -8.094112189 Ry :4P 002: 4P -7.380675334 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858912 0.000000 14883.098325 14888.957236 :RTO002: 2 114.708014 0.000000 226135.405135 226250.113150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001023 :DIS : CHARGE DISTANCE ( 0.0009012 for atom 1 spin 1) 0.0005017 :BIG check (qbig,qrms,qtot) 0.300D-03 0.453D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0001028 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002242 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9756 Expected 0.0125 Next 0.0093 All 0.9864 :INFO : Bounds 0.533D-01 0.200D+00 0.108D+02 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 0.976 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.533D-01 0.927D-02 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.158D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.699D-04 |PRATT|= 0.726D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.512 0.000 0.000 -47.512 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.512 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.512000000 partial forces ------- FeTe.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29487 *10**21 V / m**2 V20 TOT/SRF= -0.25537 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14744 0.00000 0.00000 0.14744 0.00000 0.00000 0.00000 0.14744 0.00000 0.00000 0.14744 0.00000 0.00000 0.00000 -0.29487 0.00000 0.00000 -0.29487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47131 *10**21 V / m**2 V20 TOT/SRF= -7.33637 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23566 0.00000 0.00000 4.23566 0.00000 0.00000 0.00000 4.23566 0.00000 0.00000 4.23566 0.00000 0.00000 0.00000 -8.47131 0.00000 0.00000 -8.47131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.017 0.000 0.000 814.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387917E-03 :DEN : DENSITY INTEGRALS = -12809.036913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70153 v5,v5c,v5x 0.01101 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291407 -3.5291407 -3.5219124 -3.5219124 -3.5206544 :EIG00006: -3.5190543 -2.2574521 -2.2574268 -2.2562127 -2.2561234 :EIG00011: -2.2559663 -2.2559663 -2.2557219 -2.2557219 -2.2546138 :EIG00016: -2.2545718 -0.4890883 -0.3860608 0.0059386 0.1519545 :EIG00021: 0.1872435 0.1872435 0.2044599 0.2762110 0.2762110 :EIG00026: 0.2852525 0.3166167 0.3707594 0.3892180 0.3892180 :EIG00031: 0.4144202 0.4577648 0.5912526 0.5912526 0.6901497 :EIG00036: 0.7931804 0.7965891 0.8607841 0.8607841 0.8678497 :EIG00041: 1.1333852 1.1475618 1.1559648 1.3369106 1.3369106 :EIG00046: 1.3717073 1.4053160 1.4336248 1.4336248 1.4612113 :EIG00051: 1.5464750 1.5464750 1.6408863 1.6982552 1.7050365 :EIG00056: 1.7050365 1.7075503 1.7298896 1.7628917 1.8655240 :EIG00061: 1.9272401 1.9272401 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155670 0.210320 2.00000000 :BAN00023: 23 0.181201 0.225044 2.00000000 :BAN00024: 24 0.209346 0.291084 2.00000000 :BAN00025: 25 0.238626 0.291084 2.00000000 :BAN00026: 26 0.239230 0.321904 2.00000000 :BAN00027: 27 0.264470 0.329148 2.00000000 :BAN00028: 28 0.272891 0.370769 1.96173237 :BAN00029: 29 0.314073 0.400250 1.89270772 :BAN00030: 30 0.315033 0.413513 1.81851589 :BAN00031: 31 0.345672 0.471177 0.21171090 :BAN00032: 32 0.346238 0.484589 0.11532383 :BAN00033: 33 0.420271 0.591253 0.00000000 :BAN00034: 34 0.420389 0.591253 0.00000000 :BAN00035: 35 0.678204 0.857375 0.00000000 :BAN00036: 36 0.679541 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.357600 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.389940 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -83.093436114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421123396 Ry :2S 001: 2S -59.345853236 Ry :2PP001: 2P* -51.047938256 Ry :2P 001: 2P -50.130527614 Ry :3S 001: 3S -6.017500014 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.538 0.000 0.000 -861.538 :1S 002: 1S -2322.267931751 Ry :2S 002: 2S -355.324189694 Ry :2PP002: 2P* -332.849334306 Ry :2P 002: 2P -312.674395057 Ry :3S 002: 3S -70.068449664 Ry :3PP002: 3P* -60.830590237 Ry :3P 002: 3P -57.070282571 Ry :3DD002: 3D* -40.782149100 Ry :3D 002: 3D -39.995866754 Ry :4S 002: 4S -11.267872172 Ry :4PP002: 4P* -8.094111465 Ry :4P 002: 4P -7.380674629 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858915 0.000000 14883.098274 14888.957189 :RTO002: 2 114.707992 0.000000 226135.405147 226250.113139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001030 :DIS : CHARGE DISTANCE ( 0.0009014 for atom 1 spin 1) 0.0005022 :BIG check (qbig,qrms,qtot) 0.300D-03 0.454D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002242 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9995 Expected 0.0093 Next 0.0078 All 0.9999 :INFO : Bounds 0.533D-01 0.200D+00 0.127D+02 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.502 RED 1.000 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.533D-01 0.784D-02 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.153D-03 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.226D-04 |PRATT|= 0.725D-03 ANGLE= 90.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.521 0.000 0.000 -47.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.521000000 partial forces ------- FeTe.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29476 *10**21 V / m**2 V20 TOT/SRF= -0.25527 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14738 0.00000 0.00000 0.14738 0.00000 0.00000 0.00000 0.14738 0.00000 0.00000 0.14738 0.00000 0.00000 0.00000 -0.29476 0.00000 0.00000 -0.29476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47125 *10**21 V / m**2 V20 TOT/SRF= -7.33632 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23562 0.00000 0.00000 4.23562 0.00000 0.00000 0.00000 4.23562 0.00000 0.00000 4.23562 0.00000 0.00000 0.00000 -8.47125 0.00000 0.00000 -8.47125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.981 0.000 0.000 813.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387947E-03 :DEN : DENSITY INTEGRALS = -12809.036911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70153 v5,v5c,v5x 0.01101 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291404 -3.5291404 -3.5219121 -3.5219121 -3.5206546 :EIG00006: -3.5190545 -2.2574523 -2.2574270 -2.2562129 -2.2561237 :EIG00011: -2.2559666 -2.2559666 -2.2557221 -2.2557221 -2.2546140 :EIG00016: -2.2545720 -0.4890883 -0.3860609 0.0059386 0.1519547 :EIG00021: 0.1872435 0.1872435 0.2044602 0.2762110 0.2762110 :EIG00026: 0.2852524 0.3166166 0.3707597 0.3892180 0.3892180 :EIG00031: 0.4144206 0.4577647 0.5912525 0.5912525 0.6901496 :EIG00036: 0.7931804 0.7965891 0.8607841 0.8607841 0.8678497 :EIG00041: 1.1333850 1.1475617 1.1559649 1.3369107 1.3369107 :EIG00046: 1.3717073 1.4053160 1.4336248 1.4336248 1.4612113 :EIG00051: 1.5464748 1.5464748 1.6408858 1.6982552 1.7050365 :EIG00056: 1.7050365 1.7075502 1.7298896 1.7628913 1.8655240 :EIG00061: 1.9272402 1.9272402 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155670 0.210320 2.00000000 :BAN00023: 23 0.181201 0.225044 2.00000000 :BAN00024: 24 0.209346 0.291084 2.00000000 :BAN00025: 25 0.238626 0.291084 2.00000000 :BAN00026: 26 0.239230 0.321904 2.00000000 :BAN00027: 27 0.264470 0.329148 2.00000000 :BAN00028: 28 0.272891 0.370769 1.96173247 :BAN00029: 29 0.314073 0.400250 1.89270401 :BAN00030: 30 0.315033 0.413513 1.81851547 :BAN00031: 31 0.345672 0.471176 0.21171171 :BAN00032: 32 0.346238 0.484588 0.11532383 :BAN00033: 33 0.420271 0.591253 0.00000000 :BAN00034: 34 0.420389 0.591253 0.00000000 :BAN00035: 35 0.678204 0.857375 0.00000000 :BAN00036: 36 0.679541 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.357725 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.389960 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093438801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421122544 Ry :2S 001: 2S -59.345852695 Ry :2PP001: 2P* -51.047937675 Ry :2P 001: 2P -50.130527037 Ry :3S 001: 3S -6.017499853 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.511 0.000 0.000 -861.511 :1S 002: 1S -2322.267931735 Ry :2S 002: 2S -355.324189766 Ry :2PP002: 2P* -332.849334360 Ry :2P 002: 2P -312.674395116 Ry :3S 002: 3S -70.068449882 Ry :3PP002: 3P* -60.830590449 Ry :3P 002: 3P -57.070282788 Ry :3DD002: 3D* -40.782149301 Ry :3D 002: 3D -39.995866957 Ry :4S 002: 4S -11.267872430 Ry :4PP002: 4P* -8.094111719 Ry :4P 002: 4P -7.380674880 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858914 0.000000 14883.098265 14888.957180 :RTO002: 2 114.707997 0.000000 226135.405118 226250.113115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001025 :DIS : CHARGE DISTANCE ( 0.0009001 for atom 1 spin 1) 0.0005013 :BIG check (qbig,qrms,qtot) 0.300D-03 0.453D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37684 DISTAN 0.0001026 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002240 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.9991 Expected 0.0078 Next 0.0033 All 0.9993 :INFO : Bounds 0.534D-01 0.200D+00 0.307D+02 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.385 RED 0.999 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.534D-01 0.326D-02 :DIRP : |BROYD|= 0.571D-04 |PRATT|= 0.149D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.724D-03 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.530 0.000 0.000 -47.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.530000000 partial forces ------- FeTe.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29426 *10**21 V / m**2 V20 TOT/SRF= -0.25484 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14713 0.00000 0.00000 0.14713 0.00000 0.00000 0.00000 0.14713 0.00000 0.00000 0.14713 0.00000 0.00000 0.00000 -0.29426 0.00000 0.00000 -0.29426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47002 *10**21 V / m**2 V20 TOT/SRF= -7.33525 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23501 0.00000 0.00000 4.23501 0.00000 0.00000 0.00000 4.23501 0.00000 0.00000 4.23501 0.00000 0.00000 0.00000 -8.47002 0.00000 0.00000 -8.47002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.903 0.000 0.000 813.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388154E-03 :DEN : DENSITY INTEGRALS = -12809.036682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291405 -3.5291405 -3.5219122 -3.5219122 -3.5206559 :EIG00006: -3.5190558 -2.2574535 -2.2574282 -2.2562142 -2.2561249 :EIG00011: -2.2559681 -2.2559681 -2.2557236 -2.2557236 -2.2546156 :EIG00016: -2.2545736 -0.4890887 -0.3860613 0.0059382 0.1519547 :EIG00021: 0.1872431 0.1872431 0.2044603 0.2762105 0.2762105 :EIG00026: 0.2852516 0.3166159 0.3707599 0.3892176 0.3892176 :EIG00031: 0.4144207 0.4577638 0.5912520 0.5912520 0.6901491 :EIG00036: 0.7931796 0.7965890 0.8607840 0.8607840 0.8678495 :EIG00041: 1.1333842 1.1475614 1.1559653 1.3369107 1.3369107 :EIG00046: 1.3717074 1.4053161 1.4336247 1.4336247 1.4612116 :EIG00051: 1.5464741 1.5464741 1.6408834 1.6982549 1.7050361 :EIG00056: 1.7050361 1.7075498 1.7298895 1.7628891 1.8655234 :EIG00061: 1.9272405 1.9272405 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210319 2.00000000 :BAN00023: 23 0.181200 0.225043 2.00000000 :BAN00024: 24 0.209345 0.291084 2.00000000 :BAN00025: 25 0.238626 0.291084 2.00000000 :BAN00026: 26 0.239230 0.321903 2.00000000 :BAN00027: 27 0.264470 0.329147 2.00000000 :BAN00028: 28 0.272891 0.370769 1.96173325 :BAN00029: 29 0.314073 0.400249 1.89270034 :BAN00030: 30 0.315033 0.413513 1.81851667 :BAN00031: 31 0.345671 0.471176 0.21171572 :BAN00032: 32 0.346238 0.484588 0.11532452 :BAN00033: 33 0.420271 0.591252 0.00000000 :BAN00034: 34 0.420389 0.591252 0.00000000 :BAN00035: 35 0.678203 0.857375 0.00000000 :BAN00036: 36 0.679540 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.358069 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390106 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093482904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421125535 Ry :2S 001: 2S -59.345854157 Ry :2PP001: 2P* -51.047939335 Ry :2P 001: 2P -50.130528680 Ry :3S 001: 3S -6.017500383 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.458 0.000 0.000 -861.458 :1S 002: 1S -2322.267933693 Ry :2S 002: 2S -355.324191855 Ry :2PP002: 2P* -332.849336420 Ry :2P 002: 2P -312.674397184 Ry :3S 002: 3S -70.068452076 Ry :3PP002: 3P* -60.830592640 Ry :3P 002: 3P -57.070284975 Ry :3DD002: 3D* -40.782151490 Ry :3D 002: 3D -39.995869145 Ry :4S 002: 4S -11.267874104 Ry :4PP002: 4P* -8.094113345 Ry :4P 002: 4P -7.380676469 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858910 0.000000 14883.098316 14888.957225 :RTO002: 2 114.708022 0.000000 226135.405021 226250.113042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0009018 for atom 1 spin 1) 0.0005018 :BIG check (qbig,qrms,qtot) 0.301D-03 0.454D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002240 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9964 Expected 0.0033 Next 0.0030 All 0.9996 :INFO : Bounds 0.534D-01 0.200D+00 0.334D+02 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.996 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.534D-01 0.300D-02 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.145D-03 ANGLE= 48.7 DEGREES :DIRB : |BROYD|= 0.450D-04 |PRATT|= 0.724D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.555 0.000 0.000 -47.555 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.555 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.555000000 partial forces ------- FeTe.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29427 *10**21 V / m**2 V20 TOT/SRF= -0.25485 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14714 0.00000 0.00000 0.14714 0.00000 0.00000 0.00000 0.14714 0.00000 0.00000 0.14714 0.00000 0.00000 0.00000 -0.29427 0.00000 0.00000 -0.29427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.46938 *10**21 V / m**2 V20 TOT/SRF= -7.33469 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23469 0.00000 0.00000 4.23469 0.00000 0.00000 0.00000 4.23469 0.00000 0.00000 4.23469 0.00000 0.00000 0.00000 -8.46938 0.00000 0.00000 -8.46938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.888 0.000 0.000 813.888 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388239E-03 :DEN : DENSITY INTEGRALS = -12809.036705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291393 -3.5291393 -3.5219110 -3.5219110 -3.5206544 :EIG00006: -3.5190544 -2.2574539 -2.2574286 -2.2562146 -2.2561253 :EIG00011: -2.2559686 -2.2559686 -2.2557241 -2.2557241 -2.2546162 :EIG00016: -2.2545742 -0.4890889 -0.3860615 0.0059381 0.1519550 :EIG00021: 0.1872437 0.1872437 0.2044610 0.2762109 0.2762109 :EIG00026: 0.2852525 0.3166169 0.3707609 0.3892182 0.3892182 :EIG00031: 0.4144216 0.4577636 0.5912523 0.5912523 0.6901489 :EIG00036: 0.7931797 0.7965894 0.8607839 0.8607839 0.8678496 :EIG00041: 1.1333841 1.1475614 1.1559655 1.3369107 1.3369107 :EIG00046: 1.3717073 1.4053162 1.4336247 1.4336247 1.4612116 :EIG00051: 1.5464740 1.5464740 1.6408827 1.6982549 1.7050361 :EIG00056: 1.7050361 1.7075498 1.7298896 1.7628884 1.8655232 :EIG00061: 1.9272407 1.9272407 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210320 2.00000000 :BAN00023: 23 0.181201 0.225043 2.00000000 :BAN00024: 24 0.209345 0.291084 2.00000000 :BAN00025: 25 0.238627 0.291084 2.00000000 :BAN00026: 26 0.239231 0.321904 2.00000000 :BAN00027: 27 0.264471 0.329148 2.00000000 :BAN00028: 28 0.272892 0.370770 1.96173482 :BAN00029: 29 0.314074 0.400250 1.89270177 :BAN00030: 30 0.315034 0.413513 1.81851846 :BAN00031: 31 0.345673 0.471176 0.21171813 :BAN00032: 32 0.346239 0.484588 0.11532683 :BAN00033: 33 0.420272 0.591252 0.00000000 :BAN00034: 34 0.420390 0.591252 0.00000000 :BAN00035: 35 0.678203 0.857375 0.00000000 :BAN00036: 36 0.679540 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.357974 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390108 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093464909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421124768 Ry :2S 001: 2S -59.345852774 Ry :2PP001: 2P* -51.047938030 Ry :2P 001: 2P -50.130527368 Ry :3S 001: 3S -6.017499028 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.448 0.000 0.000 -861.448 :1S 002: 1S -2322.267933623 Ry :2S 002: 2S -355.324191964 Ry :2PP002: 2P* -332.849336492 Ry :2P 002: 2P -312.674397267 Ry :3S 002: 3S -70.068452481 Ry :3PP002: 3P* -60.830593034 Ry :3P 002: 3P -57.070285379 Ry :3DD002: 3D* -40.782151861 Ry :3D 002: 3D -39.995869521 Ry :4S 002: 4S -11.267874600 Ry :4PP002: 4P* -8.094113833 Ry :4P 002: 4P -7.380676953 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858909 0.000000 14883.098322 14888.957231 :RTO002: 2 114.708040 0.000000 226135.404964 226250.113004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000989 :DIS : CHARGE DISTANCE ( 0.0008924 for atom 1 spin 1) 0.0004957 :BIG check (qbig,qrms,qtot) 0.297D-03 0.449D-03 0.496D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0001014 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002225 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9940 Expected 0.0030 Next 0.0041 All 0.9934 :INFO : Bounds 0.537D-01 0.200D+00 0.241D+02 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.178 RED 0.994 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.537D-01 0.414D-02 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.142D-03 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.520D-04 |PRATT|= 0.723D-03 ANGLE= 146.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.560 0.000 0.000 -47.560 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.560 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.560000000 partial forces ------- FeTe.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29408 *10**21 V / m**2 V20 TOT/SRF= -0.25468 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14704 0.00000 0.00000 0.14704 0.00000 0.00000 0.00000 0.14704 0.00000 0.00000 0.14704 0.00000 0.00000 0.00000 -0.29408 0.00000 0.00000 -0.29408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.47013 *10**21 V / m**2 V20 TOT/SRF= -7.33535 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23506 0.00000 0.00000 4.23506 0.00000 0.00000 0.00000 4.23506 0.00000 0.00000 4.23506 0.00000 0.00000 0.00000 -8.47013 0.00000 0.00000 -8.47013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.831 0.000 0.000 813.831 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388153E-03 :DEN : DENSITY INTEGRALS = -12809.036656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291398 -3.5291398 -3.5219114 -3.5219114 -3.5206554 :EIG00006: -3.5190554 -2.2574539 -2.2574285 -2.2562145 -2.2561253 :EIG00011: -2.2559684 -2.2559684 -2.2557240 -2.2557240 -2.2546159 :EIG00016: -2.2545740 -0.4890887 -0.3860613 0.0059383 0.1519552 :EIG00021: 0.1872435 0.1872435 0.2044610 0.2762108 0.2762108 :EIG00026: 0.2852520 0.3166163 0.3707606 0.3892179 0.3892179 :EIG00031: 0.4144214 0.4577635 0.5912520 0.5912520 0.6901492 :EIG00036: 0.7931797 0.7965892 0.8607841 0.8607841 0.8678496 :EIG00041: 1.1333840 1.1475613 1.1559655 1.3369110 1.3369110 :EIG00046: 1.3717074 1.4053160 1.4336246 1.4336246 1.4612118 :EIG00051: 1.5464740 1.5464740 1.6408827 1.6982548 1.7050361 :EIG00056: 1.7050361 1.7075499 1.7298896 1.7628886 1.8655234 :EIG00061: 1.9272407 1.9272407 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210319 2.00000000 :BAN00023: 23 0.181201 0.225043 2.00000000 :BAN00024: 24 0.209345 0.291084 2.00000000 :BAN00025: 25 0.238627 0.291084 2.00000000 :BAN00026: 26 0.239231 0.321903 2.00000000 :BAN00027: 27 0.264471 0.329148 2.00000000 :BAN00028: 28 0.272891 0.370770 1.96173466 :BAN00029: 29 0.314073 0.400250 1.89270136 :BAN00030: 30 0.315034 0.413513 1.81851819 :BAN00031: 31 0.345672 0.471176 0.21171950 :BAN00032: 32 0.346238 0.484588 0.11532630 :BAN00033: 33 0.420271 0.591252 0.00000000 :BAN00034: 34 0.420389 0.591252 0.00000000 :BAN00035: 35 0.678203 0.857374 0.00000000 :BAN00036: 36 0.679540 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4577 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.358120 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390100 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093472847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421125513 Ry :2S 001: 2S -59.345853703 Ry :2PP001: 2P* -51.047938932 Ry :2P 001: 2P -50.130528272 Ry :3S 001: 3S -6.017499743 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.404 0.000 0.000 -861.404 :1S 002: 1S -2322.267934451 Ry :2S 002: 2S -355.324192592 Ry :2PP002: 2P* -332.849337163 Ry :2P 002: 2P -312.674397926 Ry :3S 002: 3S -70.068452714 Ry :3PP002: 3P* -60.830593283 Ry :3P 002: 3P -57.070285612 Ry :3DD002: 3D* -40.782152142 Ry :3D 002: 3D -39.995869796 Ry :4S 002: 4S -11.267874507 Ry :4PP002: 4P* -8.094113732 Ry :4P 002: 4P -7.380676844 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858905 0.000000 14883.098322 14888.957227 :RTO002: 2 114.708022 0.000000 226135.405035 226250.113057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001001 :DIS : CHARGE DISTANCE ( 0.0008991 for atom 1 spin 1) 0.0004996 :BIG check (qbig,qrms,qtot) 0.300D-03 0.452D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002238 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0056 Expected 0.0041 Next 0.0025 All 1.0057 :INFO : Bounds 0.534D-01 0.200D+00 0.400D+02 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 1.006 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.534D-01 0.250D-02 :DIRP : |BROYD|= 0.364D-04 |PRATT|= 0.139D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.722D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.573 0.000 0.000 -47.573 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.573 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.573000000 partial forces ------- FeTe.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.29451 *10**21 V / m**2 V20 TOT/SRF= -0.25505 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14726 0.00000 0.00000 0.14726 0.00000 0.00000 0.00000 0.14726 0.00000 0.00000 0.14726 0.00000 0.00000 0.00000 -0.29451 0.00000 0.00000 -0.29451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.46863 *10**21 V / m**2 V20 TOT/SRF= -7.33405 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23431 0.00000 0.00000 4.23431 0.00000 0.00000 0.00000 4.23431 0.00000 0.00000 4.23431 0.00000 0.00000 0.00000 -8.46863 0.00000 0.00000 -8.46863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.975 0.000 0.000 813.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388318E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388318E-03 :DEN : DENSITY INTEGRALS = -12809.036745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48955 -0.73369 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291396 -3.5291396 -3.5219112 -3.5219112 -3.5206542 :EIG00006: -3.5190542 -2.2574537 -2.2574284 -2.2562144 -2.2561251 :EIG00011: -2.2559685 -2.2559685 -2.2557241 -2.2557241 -2.2546162 :EIG00016: -2.2545742 -0.4890890 -0.3860617 0.0059380 0.1519546 :EIG00021: 0.1872435 0.1872435 0.2044605 0.2762108 0.2762108 :EIG00026: 0.2852525 0.3166169 0.3707606 0.3892182 0.3892182 :EIG00031: 0.4144212 0.4577638 0.5912524 0.5912524 0.6901487 :EIG00036: 0.7931796 0.7965893 0.8607837 0.8607837 0.8678496 :EIG00041: 1.1333842 1.1475614 1.1559655 1.3369104 1.3369104 :EIG00046: 1.3717073 1.4053162 1.4336248 1.4336248 1.4612114 :EIG00051: 1.5464740 1.5464740 1.6408831 1.6982550 1.7050361 :EIG00056: 1.7050361 1.7075496 1.7298895 1.7628885 1.8655232 :EIG00061: 1.9272406 1.9272406 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210320 2.00000000 :BAN00023: 23 0.181201 0.225043 2.00000000 :BAN00024: 24 0.209345 0.291084 2.00000000 :BAN00025: 25 0.238627 0.291084 2.00000000 :BAN00026: 26 0.239231 0.321904 2.00000000 :BAN00027: 27 0.264470 0.329148 2.00000000 :BAN00028: 28 0.272891 0.370770 1.96173444 :BAN00029: 29 0.314074 0.400250 1.89270362 :BAN00030: 30 0.315034 0.413513 1.81851898 :BAN00031: 31 0.345673 0.471176 0.21171630 :BAN00032: 32 0.346239 0.484588 0.11532665 :BAN00033: 33 0.420271 0.591252 0.00000000 :BAN00034: 34 0.420390 0.591252 0.00000000 :BAN00035: 35 0.678204 0.857375 0.00000000 :BAN00036: 36 0.679540 0.877178 0.00000000 :BAN00037: 37 0.699301 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2597 0.0329 2.1656 4.3543 0.0000 1.3560 1.1926 1.2990 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.357856 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.390141 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093469290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421124571 Ry :2S 001: 2S -59.345852632 Ry :2PP001: 2P* -51.047937887 Ry :2P 001: 2P -50.130527225 Ry :3S 001: 3S -6.017499073 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.515 0.000 0.000 -861.515 :1S 002: 1S -2322.267932551 Ry :2S 002: 2S -355.324191060 Ry :2PP002: 2P* -332.849335550 Ry :2P 002: 2P -312.674396337 Ry :3S 002: 3S -70.068451943 Ry :3PP002: 3P* -60.830592480 Ry :3P 002: 3P -57.070284841 Ry :3DD002: 3D* -40.782151276 Ry :3D 002: 3D -39.995868942 Ry :4S 002: 4S -11.267874442 Ry :4PP002: 4P* -8.094113690 Ry :4P 002: 4P -7.380676823 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858915 0.000000 14883.098323 14888.957237 :RTO002: 2 114.708052 0.000000 226135.404894 226250.112946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000992 :DIS : CHARGE DISTANCE ( 0.0008904 for atom 1 spin 1) 0.0004948 :BIG check (qbig,qrms,qtot) 0.297D-03 0.448D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0001009 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002218 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9905 Expected 0.0025 Next 0.2827 All 0.9912 :INFO : Bounds 0.539D-01 0.200D+00 0.354D+00 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.554 RED 0.991 PRED 0.002 NEXT 0.283 :INFO : DMIXM and Projections 0.539D-01 0.283D+00 :DIRP : |BROYD|= 0.337D-02 |PRATT|= 0.154D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.892D-02 |PRATT|= 0.725D-03 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.540 0.000 0.000 -47.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.540000000 partial forces ------- FeTe.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.32801 *10**21 V / m**2 V20 TOT/SRF= -0.28407 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16401 0.00000 0.00000 0.16401 0.00000 0.00000 0.00000 0.16401 0.00000 0.00000 0.16401 0.00000 0.00000 0.00000 -0.32801 0.00000 0.00000 -0.32801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.32943 *10**21 V / m**2 V20 TOT/SRF= -7.21350 0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16472 0.00000 0.00000 4.16472 0.00000 0.00000 0.00000 4.16472 0.00000 0.00000 4.16472 0.00000 0.00000 0.00000 -8.32943 0.00000 0.00000 -8.32943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.712 0.000 0.000 820.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402703E-03 :DEN : DENSITY INTEGRALS = -12809.045538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22322 -0.48958 -0.73365 v5,v5c,v5x 0.13008 0.64149 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70150 v5,v5c,v5x 0.01099 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290439 -3.5290439 -3.5218143 -3.5218143 -3.5204635 :EIG00006: -3.5188630 -2.2574441 -2.2574188 -2.2562061 -2.2561168 :EIG00011: -2.2559841 -2.2559841 -2.2557397 -2.2557397 -2.2546400 :EIG00016: -2.2545980 -0.4891051 -0.3860772 0.0059286 0.1519721 :EIG00021: 0.1873081 0.1873081 0.2044925 0.2762534 0.2762534 :EIG00026: 0.2853580 0.3167388 0.3708330 0.3892864 0.3892864 :EIG00031: 0.4144747 0.4577647 0.5912996 0.5912996 0.6901317 :EIG00036: 0.7931908 0.7966193 0.8607698 0.8607698 0.8678659 :EIG00041: 1.1333999 1.1475630 1.1559691 1.3368947 1.3368947 :EIG00046: 1.3716939 1.4053248 1.4336283 1.4336283 1.4612005 :EIG00051: 1.5464736 1.5464736 1.6408774 1.6982651 1.7050369 :EIG00056: 1.7050369 1.7075501 1.7298930 1.7628712 1.8655167 :EIG00061: 1.9272442 1.9272442 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155668 0.210345 2.00000000 :BAN00023: 23 0.181233 0.225052 2.00000000 :BAN00024: 24 0.209377 0.291146 2.00000000 :BAN00025: 25 0.238699 0.291146 2.00000000 :BAN00026: 26 0.239304 0.322024 2.00000000 :BAN00027: 27 0.264522 0.329226 2.00000000 :BAN00028: 28 0.272968 0.370842 1.96178768 :BAN00029: 29 0.314168 0.400307 1.89271945 :BAN00030: 30 0.315117 0.413558 1.81852496 :BAN00031: 31 0.345795 0.471230 0.21154654 :BAN00032: 32 0.346361 0.484636 0.11542136 :BAN00033: 33 0.420362 0.591300 0.00000000 :BAN00034: 34 0.420480 0.591300 0.00000000 :BAN00035: 35 0.678233 0.857382 0.00000000 :BAN00036: 36 0.679571 0.877182 0.00000000 :BAN00037: 37 0.699308 0.914522 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0329 2.1656 4.3543 0.0000 1.3557 1.1928 1.2991 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.330093 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.392078 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090987266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8336412515 = 26.1685226646 sum_i Sigma_oo(i)*n(i)/2= 81.8794557912 *n/2= 81.934100177 :EORB -0.749753698928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022808 Ry :2S 001: 2S -59.345697868 Ry :2PP001: 2P* -51.047790055 Ry :2P 001: 2P -50.130378810 Ry :3S 001: 3S -6.017362541 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 866.832 0.000 0.000 -866.832 :1S 002: 1S -2322.267833209 Ry :2S 002: 2S -355.324111692 Ry :2PP002: 2P* -332.849251705 Ry :2P 002: 2P -312.674313803 Ry :3S 002: 3S -70.068414569 Ry :3PP002: 3P* -60.830553333 Ry :3P 002: 3P -57.070247408 Ry :3DD002: 3D* -40.782108642 Ry :3D 002: 3D -39.995826927 Ry :4S 002: 4S -11.267875894 Ry :4PP002: 4P* -8.094116456 Ry :4P 002: 4P -7.380680823 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859140 0.000000 14883.099449 14888.958589 :RTO002: 2 114.709276 0.000000 226135.395635 226250.104911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002188 :DIS : CHARGE DISTANCE ( 0.0002188 for atom 2 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.729D-04 0.134D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37572 DISTAN 0.0000783 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000498 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.5712 Expected 0.2827 Next 0.9894 All 0.2651 :INFO : Bounds 0.108D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 0.571 PRED 0.283 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.199D-03 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.406D-03 |PRATT|= 0.359D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.120 0.000 0.000 -46.120 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.120 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.120000000 partial forces ------- FeTe.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40825E+00 :EFG001: EFG = -0.32645 *10**21 V / m**2 V20 TOT/SRF= -0.28272 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16323 0.00000 0.00000 0.16323 0.00000 0.00000 0.00000 0.16323 0.00000 0.00000 0.16323 0.00000 0.00000 0.00000 -0.32645 0.00000 0.00000 -0.32645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.33534 *10**21 V / m**2 V20 TOT/SRF= -7.21861 0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16767 0.00000 0.00000 4.16767 0.00000 0.00000 0.00000 4.16767 0.00000 0.00000 4.16767 0.00000 0.00000 0.00000 -8.33534 0.00000 0.00000 -8.33534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.173 0.000 0.000 818.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401440E-03 :DEN : DENSITY INTEGRALS = -12809.046091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48955 -0.73365 v5,v5c,v5x 0.13005 0.64146 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70150 v5,v5c,v5x 0.01099 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290300 -3.5290300 -3.5218004 -3.5218004 -3.5204493 :EIG00006: -3.5188488 -2.2574411 -2.2574158 -2.2562029 -2.2561136 :EIG00011: -2.2559791 -2.2559791 -2.2557347 -2.2557347 -2.2546345 :EIG00016: -2.2545925 -0.4890981 -0.3860696 0.0059338 0.1519878 :EIG00021: 0.1873225 0.1873225 0.2045104 0.2762643 0.2762643 :EIG00026: 0.2853680 0.3167520 0.3708487 0.3892959 0.3892959 :EIG00031: 0.4144902 0.4577610 0.5913023 0.5913023 0.6901419 :EIG00036: 0.7932005 0.7966223 0.8607756 0.8607756 0.8678697 :EIG00041: 1.1334022 1.1475619 1.1559664 1.3369045 1.3369045 :EIG00046: 1.3716890 1.4053213 1.4336247 1.4336247 1.4612079 :EIG00051: 1.5464750 1.5464750 1.6408765 1.6982629 1.7050375 :EIG00056: 1.7050375 1.7075618 1.7298954 1.7628800 1.8655229 :EIG00061: 1.9272455 1.9272455 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155675 0.210349 2.00000000 :BAN00023: 23 0.181241 0.225059 2.00000000 :BAN00024: 24 0.209381 0.291160 2.00000000 :BAN00025: 25 0.238714 0.291160 2.00000000 :BAN00026: 26 0.239318 0.322038 2.00000000 :BAN00027: 27 0.264539 0.329232 2.00000000 :BAN00028: 28 0.272983 0.370858 1.96180225 :BAN00029: 29 0.314185 0.400317 1.89267616 :BAN00030: 30 0.315134 0.413569 1.81851125 :BAN00031: 31 0.345810 0.471236 0.21157874 :BAN00032: 32 0.346376 0.484641 0.11543159 :BAN00033: 33 0.420372 0.591302 0.00000000 :BAN00034: 34 0.420490 0.591302 0.00000000 :BAN00035: 35 0.678236 0.857383 0.00000000 :BAN00036: 36 0.679573 0.877185 0.00000000 :BAN00037: 37 0.699310 0.914530 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2602 0.0328 2.1656 4.3544 0.0000 1.3566 1.1900 1.2988 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1817 6.2004 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.464256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1770 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.504815 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091846586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421010894 Ry :2S 001: 2S -59.345687170 Ry :2PP001: 2P* -51.047779114 Ry :2P 001: 2P -50.130367888 Ry :3S 001: 3S -6.017349124 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.862 0.000 0.000 -864.862 :1S 002: 1S -2322.267846574 Ry :2S 002: 2S -355.324121617 Ry :2PP002: 2P* -332.849262427 Ry :2P 002: 2P -312.674324293 Ry :3S 002: 3S -70.068416945 Ry :3PP002: 3P* -60.830556024 Ry :3P 002: 3P -57.070249801 Ry :3DD002: 3D* -40.782111966 Ry :3D 002: 3D -39.995830142 Ry :4S 002: 4S -11.267872104 Ry :4PP002: 4P* -8.094112519 Ry :4P 002: 4P -7.380676733 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858561 0.000000 14883.099301 14888.957862 :RTO002: 2 114.704784 0.000000 226135.397089 226250.101873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004989 :DIS : CHARGE DISTANCE ( 0.0007922 for atom 1 spin 1) 0.0006455 :BIG check (qbig,qrms,qtot) 0.264D-03 0.468D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37585 DISTAN 0.0001048 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001933 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 2.9045 Expected 0.9894 Next 0.2778 All 3.3188 :INFO : Bounds 0.505D-01 0.200D+00 0.360D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 2.905 PRED 0.989 NEXT 0.278 :INFO : DMIXM and Projections 0.505D-01 0.278D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.133D-03 ANGLE= 114.2 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.594D-03 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.689 0.000 0.000 -46.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.689000000 partial forces ------- FeTe.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40824E+00 :EFG001: EFG = -0.32887 *10**21 V / m**2 V20 TOT/SRF= -0.28481 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16443 0.00000 0.00000 0.16443 0.00000 0.00000 0.00000 0.16443 0.00000 0.00000 0.16443 0.00000 0.00000 0.00000 -0.32887 0.00000 0.00000 -0.32887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.33154 *10**21 V / m**2 V20 TOT/SRF= -7.21533 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16577 0.00000 0.00000 4.16577 0.00000 0.00000 0.00000 4.16577 0.00000 0.00000 4.16577 0.00000 0.00000 0.00000 -8.33154 0.00000 0.00000 -8.33154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.374 0.000 0.000 819.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402048E-03 :DEN : DENSITY INTEGRALS = -12809.046207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48956 -0.73365 v5,v5c,v5x 0.13006 0.64147 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70150 v5,v5c,v5x 0.01098 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290291 -3.5290291 -3.5217995 -3.5217995 -3.5204420 :EIG00006: -3.5188415 -2.2574436 -2.2574183 -2.2562055 -2.2561162 :EIG00011: -2.2559827 -2.2559827 -2.2557383 -2.2557383 -2.2546384 :EIG00016: -2.2545964 -0.4891014 -0.3860732 0.0059321 0.1519841 :EIG00021: 0.1873222 0.1873222 0.2045072 0.2762636 0.2762636 :EIG00026: 0.2853717 0.3167557 0.3708475 0.3892970 0.3892970 :EIG00031: 0.4144889 0.4577628 0.5913037 0.5913037 0.6901383 :EIG00036: 0.7931986 0.7966231 0.8607735 0.8607735 0.8678697 :EIG00041: 1.1334032 1.1475627 1.1559671 1.3369011 1.3369011 :EIG00046: 1.3716890 1.4053222 1.4336255 1.4336255 1.4612047 :EIG00051: 1.5464750 1.5464750 1.6408793 1.6982641 1.7050376 :EIG00056: 1.7050376 1.7075587 1.7298948 1.7628788 1.8655210 :EIG00061: 1.9272452 1.9272452 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155673 0.210349 2.00000000 :BAN00023: 23 0.181241 0.225057 2.00000000 :BAN00024: 24 0.209382 0.291159 2.00000000 :BAN00025: 25 0.238714 0.291159 2.00000000 :BAN00026: 26 0.239318 0.322041 2.00000000 :BAN00027: 27 0.264537 0.329235 2.00000000 :BAN00028: 28 0.272983 0.370857 1.96180044 :BAN00029: 29 0.314186 0.400317 1.89269801 :BAN00030: 30 0.315133 0.413568 1.81851176 :BAN00031: 31 0.345813 0.471237 0.21155652 :BAN00032: 32 0.346379 0.484642 0.11543327 :BAN00033: 33 0.420374 0.591304 0.00000000 :BAN00034: 34 0.420492 0.591304 0.00000000 :BAN00035: 35 0.678237 0.857383 0.00000000 :BAN00036: 36 0.679575 0.877185 0.00000000 :BAN00037: 37 0.699310 0.914528 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2602 0.0328 2.1656 4.3544 0.0000 1.3566 1.1900 1.2989 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1817 6.2004 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.462446 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1770 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.504751 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091898888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421007603 Ry :2S 001: 2S -59.345681969 Ry :2PP001: 2P* -51.047774176 Ry :2P 001: 2P -50.130362928 Ry :3S 001: 3S -6.017345577 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.792 0.000 0.000 -865.792 :1S 002: 1S -2322.267841023 Ry :2S 002: 2S -355.324117648 Ry :2PP002: 2P* -332.849258087 Ry :2P 002: 2P -312.674320061 Ry :3S 002: 3S -70.068416594 Ry :3PP002: 3P* -60.830555522 Ry :3P 002: 3P -57.070249445 Ry :3DD002: 3D* -40.782111155 Ry :3D 002: 3D -39.995829385 Ry :4S 002: 4S -11.267874969 Ry :4PP002: 4P* -8.094115474 Ry :4P 002: 4P -7.380679777 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858604 0.000000 14883.099350 14888.957954 :RTO002: 2 114.705116 0.000000 226135.396461 226250.101578 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004833 :DIS : CHARGE DISTANCE ( 0.0007807 for atom 1 spin 1) 0.0006320 :BIG check (qbig,qrms,qtot) 0.260D-03 0.459D-03 0.632D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37580 DISTAN 0.0001078 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001886 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 1.0022 Expected 0.2778 Next 0.1742 All 0.9779 :INFO : Bounds 0.517D-01 0.200D+00 0.574D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.980 RED 1.002 PRED 0.278 NEXT 0.174 :INFO : DMIXM and Projections 0.517D-01 0.174D+00 :DIRP : |BROYD|= 0.931D-03 |PRATT|= 0.138D-03 ANGLE= 89.2 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.594D-03 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.418 0.000 0.000 -46.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.418000000 partial forces ------- FeTe.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.31437 *10**21 V / m**2 V20 TOT/SRF= -0.27225 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15718 0.00000 0.00000 0.15718 0.00000 0.00000 0.00000 0.15718 0.00000 0.00000 0.15718 0.00000 0.00000 0.00000 -0.31437 0.00000 0.00000 -0.31437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.32059 *10**21 V / m**2 V20 TOT/SRF= -7.20584 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16029 0.00000 0.00000 4.16029 0.00000 0.00000 0.00000 4.16029 0.00000 0.00000 4.16029 0.00000 0.00000 0.00000 -8.32059 0.00000 0.00000 -8.32059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.732 0.000 0.000 809.732 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400815E-03 :DEN : DENSITY INTEGRALS = -12809.047817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22316 -0.48949 -0.73367 v5,v5c,v5x 0.12999 0.64138 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70149 v5,v5c,v5x 0.01100 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290263 -3.5290263 -3.5217971 -3.5217971 -3.5204776 :EIG00006: -3.5188772 -2.2574059 -2.2573806 -2.2561669 -2.2560777 :EIG00011: -2.2559428 -2.2559428 -2.2556984 -2.2556984 -2.2545979 :EIG00016: -2.2545559 -0.4890724 -0.3860394 0.0059438 0.1520151 :EIG00021: 0.1873328 0.1873328 0.2045317 0.2762763 0.2762763 :EIG00026: 0.2853532 0.3167392 0.3708655 0.3892966 0.3892966 :EIG00031: 0.4145008 0.4577478 0.5913017 0.5913017 0.6901666 :EIG00036: 0.7932159 0.7966209 0.8607881 0.8607881 0.8678734 :EIG00041: 1.1333956 1.1475543 1.1559625 1.3369254 1.3369254 :EIG00046: 1.3716908 1.4053184 1.4336218 1.4336218 1.4612327 :EIG00051: 1.5464754 1.5464754 1.6408479 1.6982566 1.7050373 :EIG00056: 1.7050373 1.7075863 1.7299005 1.7628820 1.8655359 :EIG00061: 1.9272477 1.9272477 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210349 2.00000000 :BAN00023: 23 0.181251 0.225076 2.00000000 :BAN00024: 24 0.209376 0.291171 2.00000000 :BAN00025: 25 0.238718 0.291171 2.00000000 :BAN00026: 26 0.239321 0.322029 2.00000000 :BAN00027: 27 0.264558 0.329217 2.00000000 :BAN00028: 28 0.272988 0.370875 1.96181970 :BAN00029: 29 0.314190 0.400322 1.89252188 :BAN00030: 30 0.315144 0.413581 1.81852272 :BAN00031: 31 0.345804 0.471233 0.21170740 :BAN00032: 32 0.346370 0.484638 0.11542830 :BAN00033: 33 0.420363 0.591302 0.00000000 :BAN00034: 34 0.420481 0.591302 0.00000000 :BAN00035: 35 0.678225 0.857382 0.00000000 :BAN00036: 36 0.679562 0.877189 0.00000000 :BAN00037: 37 0.699311 0.914542 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2603 0.0328 2.1656 4.3544 0.0000 1.3567 1.1898 1.2988 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2005 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.473089 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.507101 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090894351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421027308 Ry :2S 001: 2S -59.345705171 Ry :2PP001: 2P* -51.047796796 Ry :2P 001: 2P -50.130385597 Ry :3S 001: 3S -6.017358376 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.326 0.000 0.000 -858.326 :1S 002: 1S -2322.267854653 Ry :2S 002: 2S -355.324121931 Ry :2PP002: 2P* -332.849264659 Ry :2P 002: 2P -312.674325970 Ry :3S 002: 3S -70.068397808 Ry :3PP002: 3P* -60.830537695 Ry :3P 002: 3P -57.070230694 Ry :3DD002: 3D* -40.782095335 Ry :3D 002: 3D -39.995813227 Ry :4S 002: 4S -11.267836736 Ry :4PP002: 4P* -8.094076819 Ry :4P 002: 4P -7.380640666 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858352 0.000000 14883.099226 14888.957577 :RTO002: 2 114.701867 0.000000 226135.399723 226250.101589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006324 :DIS : CHARGE DISTANCE ( 0.0008774 for atom 1 spin 1) 0.0007549 :BIG check (qbig,qrms,qtot) 0.292D-03 0.541D-03 0.755D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37590 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002265 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.1464 Expected 0.1742 Next 0.1211 All 1.1955 :INFO : Bounds 0.432D-01 0.200D+00 0.825D+00 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 3.958 RED 1.146 PRED 0.174 NEXT 0.121 :INFO : DMIXM and Projections 0.432D-01 0.121D+00 :DIRP : |BROYD|= 0.312D-03 |PRATT|= 0.125D-03 ANGLE= 136.4 DEGREES :DIRB : |BROYD|= 0.901D-03 |PRATT|= 0.594D-03 ANGLE= 118.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.594 0.000 0.000 -48.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.594000000 partial forces ------- FeTe.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40828E+00 :EFG001: EFG = -0.31226 *10**21 V / m**2 V20 TOT/SRF= -0.27043 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15613 0.00000 0.00000 0.15613 0.00000 0.00000 0.00000 0.15613 0.00000 0.00000 0.15613 0.00000 0.00000 0.00000 -0.31226 0.00000 0.00000 -0.31226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.30557 *10**21 V / m**2 V20 TOT/SRF= -7.19283 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15278 0.00000 0.00000 4.15278 0.00000 0.00000 0.00000 4.15278 0.00000 0.00000 4.15278 0.00000 0.00000 0.00000 -8.30557 0.00000 0.00000 -8.30557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.620 0.000 0.000 809.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402042E-03 :DEN : DENSITY INTEGRALS = -12809.048254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48950 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48950 -0.73367 v5,v5c,v5x 0.13000 0.64138 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70149 v5,v5c,v5x 0.01100 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290423 -3.5290423 -3.5218131 -3.5218131 -3.5205028 :EIG00006: -3.5189025 -2.2573916 -2.2573663 -2.2561527 -2.2560635 :EIG00011: -2.2559308 -2.2559308 -2.2556863 -2.2556863 -2.2545865 :EIG00016: -2.2545445 -0.4890696 -0.3860354 0.0059419 0.1520058 :EIG00021: 0.1873197 0.1873197 0.2045163 0.2762685 0.2762685 :EIG00026: 0.2853367 0.3167195 0.3708517 0.3892862 0.3892862 :EIG00031: 0.4144844 0.4577489 0.5913002 0.5913002 0.6901643 :EIG00036: 0.7932109 0.7966175 0.8607856 0.8607856 0.8678708 :EIG00041: 1.1333915 1.1475533 1.1559645 1.3369209 1.3369209 :EIG00046: 1.3716987 1.4053223 1.4336262 1.4336262 1.4612331 :EIG00051: 1.5464751 1.5464751 1.6408403 1.6982582 1.7050372 :EIG00056: 1.7050372 1.7075821 1.7299001 1.7628737 1.8655343 :EIG00061: 1.9272467 1.9272467 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155686 0.210345 2.00000000 :BAN00023: 23 0.181246 0.225075 2.00000000 :BAN00024: 24 0.209371 0.291159 2.00000000 :BAN00025: 25 0.238702 0.291159 2.00000000 :BAN00026: 26 0.239305 0.322009 2.00000000 :BAN00027: 27 0.264543 0.329205 2.00000000 :BAN00028: 28 0.272972 0.370861 1.96180671 :BAN00029: 29 0.314172 0.400312 1.89252822 :BAN00030: 30 0.315127 0.413573 1.81854540 :BAN00031: 31 0.345784 0.471226 0.21170653 :BAN00032: 32 0.346350 0.484633 0.11541315 :BAN00033: 33 0.420348 0.591300 0.00000000 :BAN00034: 34 0.420467 0.591300 0.00000000 :BAN00035: 35 0.678219 0.857381 0.00000000 :BAN00036: 36 0.679556 0.877187 0.00000000 :BAN00037: 37 0.699308 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3567 1.1898 1.2988 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2006 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.475912 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.508845 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091105200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421044681 Ry :2S 001: 2S -59.345721758 Ry :2PP001: 2P* -51.047813477 Ry :2P 001: 2P -50.130402273 Ry :3S 001: 3S -6.017377403 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.210 0.000 0.000 -858.210 :1S 002: 1S -2322.267838914 Ry :2S 002: 2S -355.324107018 Ry :2PP002: 2P* -332.849249616 Ry :2P 002: 2P -312.674310967 Ry :3S 002: 3S -70.068383583 Ry :3PP002: 3P* -60.830523438 Ry :3P 002: 3P -57.070216467 Ry :3DD002: 3D* -40.782081050 Ry :3D 002: 3D -39.995798952 Ry :4S 002: 4S -11.267823363 Ry :4PP002: 4P* -8.094063514 Ry :4P 002: 4P -7.380627414 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858479 0.000000 14883.099280 14888.957759 :RTO002: 2 114.701347 0.000000 226135.399224 226250.100570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007211 :DIS : CHARGE DISTANCE ( 0.0009897 for atom 1 spin 1) 0.0008554 :BIG check (qbig,qrms,qtot) 0.330D-03 0.612D-03 0.855D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37579 DISTAN 0.0001309 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002474 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.1037 Expected 0.1211 Next 0.1126 All 1.0932 :INFO : Bounds 0.395D-01 0.200D+00 0.888D+00 0.395D-01 :DIRM : MEMORY 8/8 RESCALE 3.933 RED 1.104 PRED 0.121 NEXT 0.113 :INFO : DMIXM and Projections 0.395D-01 0.113D+00 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.127D-03 ANGLE= 105.0 DEGREES :DIRB : |BROYD|= 0.516D-04 |PRATT|= 0.594D-03 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.590 0.000 0.000 -48.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.590000000 partial forces ------- FeTe.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40828E+00 :EFG001: EFG = -0.31188 *10**21 V / m**2 V20 TOT/SRF= -0.27010 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15594 0.00000 0.00000 0.15594 0.00000 0.00000 0.00000 0.15594 0.00000 0.00000 0.15594 0.00000 0.00000 0.00000 -0.31188 0.00000 0.00000 -0.31188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.30471 *10**21 V / m**2 V20 TOT/SRF= -7.19209 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15236 0.00000 0.00000 4.15236 0.00000 0.00000 0.00000 4.15236 0.00000 0.00000 4.15236 0.00000 0.00000 0.00000 -8.30471 0.00000 0.00000 -8.30471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.624 0.000 0.000 809.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402209E-03 :DEN : DENSITY INTEGRALS = -12809.048112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48950 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48950 -0.73367 v5,v5c,v5x 0.13000 0.64138 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70149 v5,v5c,v5x 0.01101 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290425 -3.5290425 -3.5218133 -3.5218133 -3.5205043 :EIG00006: -3.5189040 -2.2573925 -2.2573671 -2.2561536 -2.2560644 :EIG00011: -2.2559319 -2.2559319 -2.2556874 -2.2556874 -2.2545876 :EIG00016: -2.2545456 -0.4890700 -0.3860359 0.0059416 0.1520055 :EIG00021: 0.1873191 0.1873191 0.2045162 0.2762679 0.2762679 :EIG00026: 0.2853359 0.3167185 0.3708517 0.3892856 0.3892856 :EIG00031: 0.4144843 0.4577484 0.5912997 0.5912997 0.6901637 :EIG00036: 0.7932102 0.7966173 0.8607854 0.8607854 0.8678705 :EIG00041: 1.1333908 1.1475531 1.1559648 1.3369207 1.3369207 :EIG00046: 1.3716989 1.4053224 1.4336263 1.4336263 1.4612331 :EIG00051: 1.5464746 1.5464746 1.6408386 1.6982580 1.7050370 :EIG00056: 1.7050370 1.7075815 1.7299000 1.7628720 1.8655338 :EIG00061: 1.9272469 1.9272469 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155685 0.210344 2.00000000 :BAN00023: 23 0.181245 0.225074 2.00000000 :BAN00024: 24 0.209371 0.291159 2.00000000 :BAN00025: 25 0.238701 0.291159 2.00000000 :BAN00026: 26 0.239305 0.322008 2.00000000 :BAN00027: 27 0.264543 0.329205 2.00000000 :BAN00028: 28 0.272972 0.370861 1.96180693 :BAN00029: 29 0.314171 0.400312 1.89252391 :BAN00030: 30 0.315127 0.413572 1.81854638 :BAN00031: 31 0.345783 0.471226 0.21170939 :BAN00032: 32 0.346349 0.484632 0.11541339 :BAN00033: 33 0.420348 0.591300 0.00000000 :BAN00034: 34 0.420466 0.591300 0.00000000 :BAN00035: 35 0.678218 0.857380 0.00000000 :BAN00036: 36 0.679555 0.877187 0.00000000 :BAN00037: 37 0.699308 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3567 1.1898 1.2988 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2006 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.476284 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.508956 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091145992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421046459 Ry :2S 001: 2S -59.345722715 Ry :2PP001: 2P* -51.047814545 Ry :2P 001: 2P -50.130403331 Ry :3S 001: 3S -6.017377988 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.219 0.000 0.000 -858.219 :1S 002: 1S -2322.267839519 Ry :2S 002: 2S -355.324107850 Ry :2PP002: 2P* -332.849250397 Ry :2P 002: 2P -312.674311762 Ry :3S 002: 3S -70.068384792 Ry :3PP002: 3P* -60.830524633 Ry :3P 002: 3P -57.070217672 Ry :3DD002: 3D* -40.782082218 Ry :3D 002: 3D -39.995800124 Ry :4S 002: 4S -11.267824512 Ry :4PP002: 4P* -8.094064641 Ry :4P 002: 4P -7.380628525 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858480 0.000000 14883.099314 14888.957794 :RTO002: 2 114.701379 0.000000 226135.399099 226250.100478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007206 :DIS : CHARGE DISTANCE ( 0.0009914 for atom 1 spin 1) 0.0008560 :BIG check (qbig,qrms,qtot) 0.330D-03 0.613D-03 0.856D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37577 DISTAN 0.0001314 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002479 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0029 Expected 0.1126 Next 0.0744 All 1.0023 :INFO : Bounds 0.394D-01 0.200D+00 0.134D+01 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 1.003 PRED 0.113 NEXT 0.074 :INFO : DMIXM and Projections 0.394D-01 0.744D-01 :DIRP : |BROYD|= 0.925D-03 |PRATT|= 0.126D-03 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.593D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.595 0.000 0.000 -48.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.595000000 partial forces ------- FeTe.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.32240 *10**21 V / m**2 V20 TOT/SRF= -0.27921 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16120 0.00000 0.00000 0.16120 0.00000 0.00000 0.00000 0.16120 0.00000 0.00000 0.16120 0.00000 0.00000 0.00000 -0.32240 0.00000 0.00000 -0.32240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.32500 *10**21 V / m**2 V20 TOT/SRF= -7.20966 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16250 0.00000 0.00000 4.16250 0.00000 0.00000 0.00000 4.16250 0.00000 0.00000 4.16250 0.00000 0.00000 0.00000 -8.32500 0.00000 0.00000 -8.32500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.070 0.000 0.000 810.070 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398379E-03 :DEN : DENSITY INTEGRALS = -12809.051366 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48951 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48951 -0.73366 v5,v5c,v5x 0.12999 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290356 -3.5290356 -3.5218063 -3.5218063 -3.5204605 :EIG00006: -3.5188601 -2.2573762 -2.2573509 -2.2561365 -2.2560473 :EIG00011: -2.2559104 -2.2559104 -2.2556660 -2.2556660 -2.2545647 :EIG00016: -2.2545227 -0.4890618 -0.3860263 0.0059497 0.1520113 :EIG00021: 0.1873371 0.1873371 0.2045201 0.2762831 0.2762831 :EIG00026: 0.2853614 0.3167468 0.3708539 0.3893002 0.3893002 :EIG00031: 0.4144871 0.4577603 0.5913113 0.5913113 0.6901770 :EIG00036: 0.7932263 0.7966228 0.8607897 0.8607897 0.8678782 :EIG00041: 1.1334079 1.1475578 1.1559563 1.3369250 1.3369250 :EIG00046: 1.3716923 1.4053181 1.4336251 1.4336251 1.4612325 :EIG00051: 1.5464863 1.5464863 1.6408813 1.6982622 1.7050428 :EIG00056: 1.7050428 1.7075956 1.7299019 1.7629147 1.8655461 :EIG00061: 1.9272425 1.9272425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155695 0.210357 2.00000000 :BAN00023: 23 0.181256 0.225081 2.00000000 :BAN00024: 24 0.209385 0.291177 2.00000000 :BAN00025: 25 0.238717 0.291177 2.00000000 :BAN00026: 26 0.239321 0.322036 2.00000000 :BAN00027: 27 0.264553 0.329225 2.00000000 :BAN00028: 28 0.272990 0.370863 1.96180351 :BAN00029: 29 0.314190 0.400325 1.89263477 :BAN00030: 30 0.315140 0.413584 1.81851944 :BAN00031: 31 0.345808 0.471239 0.21163100 :BAN00032: 32 0.346374 0.484645 0.11541129 :BAN00033: 33 0.420364 0.591311 0.00000000 :BAN00034: 34 0.420482 0.591311 0.00000000 :BAN00035: 35 0.678237 0.857390 0.00000000 :BAN00036: 36 0.679574 0.877198 0.00000000 :BAN00037: 37 0.699307 0.914549 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2603 0.0328 2.1656 4.3544 0.0000 1.3566 1.1899 1.2989 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2005 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.466037 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.505975 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090168766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421000227 Ry :2S 001: 2S -59.345694655 Ry :2PP001: 2P* -51.047784029 Ry :2P 001: 2P -50.130373022 Ry :3S 001: 3S -6.017358729 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.423 0.000 0.000 -858.423 :1S 002: 1S -2322.267827129 Ry :2S 002: 2S -355.324090529 Ry :2PP002: 2P* -332.849234158 Ry :2P 002: 2P -312.674295210 Ry :3S 002: 3S -70.068359743 Ry :3PP002: 3P* -60.830499880 Ry :3P 002: 3P -57.070192729 Ry :3DD002: 3D* -40.782058012 Ry :3D 002: 3D -39.995775831 Ry :4S 002: 4S -11.267801693 Ry :4PP002: 4P* -8.094042372 Ry :4P 002: 4P -7.380606641 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858452 0.000000 14883.098527 14888.956979 :RTO002: 2 114.700863 0.000000 226135.401899 226250.102762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007096 :DIS : CHARGE DISTANCE ( 0.0009195 for atom 1 spin 1) 0.0008146 :BIG check (qbig,qrms,qtot) 0.307D-03 0.581D-03 0.815D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001228 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002285 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.9282 Expected 0.0744 Next 0.0800 All 0.9223 :INFO : Bounds 0.428D-01 0.200D+00 0.125D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.928 PRED 0.074 NEXT 0.080 :INFO : DMIXM and Projections 0.428D-01 0.800D-01 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.127D-03 ANGLE= 71.6 DEGREES :DIRB : |BROYD|= 0.316D-04 |PRATT|= 0.593D-03 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.353 0.000 0.000 -48.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.353000000 partial forces ------- FeTe.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.32255 *10**21 V / m**2 V20 TOT/SRF= -0.27934 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16128 0.00000 0.00000 0.16128 0.00000 0.00000 0.00000 0.16128 0.00000 0.00000 0.16128 0.00000 0.00000 0.00000 -0.32255 0.00000 0.00000 -0.32255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.32546 *10**21 V / m**2 V20 TOT/SRF= -7.21006 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16273 0.00000 0.00000 4.16273 0.00000 0.00000 0.00000 4.16273 0.00000 0.00000 4.16273 0.00000 0.00000 0.00000 -8.32546 0.00000 0.00000 -8.32546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.126 0.000 0.000 810.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398304E-03 :DEN : DENSITY INTEGRALS = -12809.051199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48951 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48951 -0.73366 v5,v5c,v5x 0.12999 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290358 -3.5290358 -3.5218066 -3.5218066 -3.5204596 :EIG00006: -3.5188592 -2.2573774 -2.2573521 -2.2561376 -2.2560485 :EIG00011: -2.2559116 -2.2559116 -2.2556671 -2.2556671 -2.2545658 :EIG00016: -2.2545238 -0.4890621 -0.3860267 0.0059496 0.1520109 :EIG00021: 0.1873373 0.1873373 0.2045198 0.2762831 0.2762831 :EIG00026: 0.2853619 0.3167474 0.3708536 0.3893003 0.3893003 :EIG00031: 0.4144868 0.4577604 0.5913113 0.5913113 0.6901769 :EIG00036: 0.7932262 0.7966229 0.8607895 0.8607895 0.8678783 :EIG00041: 1.1334081 1.1475579 1.1559562 1.3369249 1.3369249 :EIG00046: 1.3716920 1.4053179 1.4336250 1.4336250 1.4612322 :EIG00051: 1.5464863 1.5464863 1.6408821 1.6982623 1.7050428 :EIG00056: 1.7050428 1.7075956 1.7299017 1.7629153 1.8655460 :EIG00061: 1.9272424 1.9272424 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155695 0.210357 2.00000000 :BAN00023: 23 0.181256 0.225081 2.00000000 :BAN00024: 24 0.209385 0.291177 2.00000000 :BAN00025: 25 0.238717 0.291177 2.00000000 :BAN00026: 26 0.239321 0.322036 2.00000000 :BAN00027: 27 0.264553 0.329225 2.00000000 :BAN00028: 28 0.272990 0.370863 1.96180327 :BAN00029: 29 0.314190 0.400325 1.89263907 :BAN00030: 30 0.315140 0.413584 1.81851866 :BAN00031: 31 0.345809 0.471239 0.21162785 :BAN00032: 32 0.346374 0.484645 0.11541115 :BAN00033: 33 0.420364 0.591311 0.00000000 :BAN00034: 34 0.420482 0.591311 0.00000000 :BAN00035: 35 0.678237 0.857390 0.00000000 :BAN00036: 36 0.679574 0.877198 0.00000000 :BAN00037: 37 0.699307 0.914549 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2603 0.0328 2.1656 4.3544 0.0000 1.3566 1.1899 1.2989 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2005 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.465719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.505918 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090190599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421000702 Ry :2S 001: 2S -59.345694845 Ry :2PP001: 2P* -51.047784253 Ry :2P 001: 2P -50.130373243 Ry :3S 001: 3S -6.017358559 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.462 0.000 0.000 -858.462 :1S 002: 1S -2322.267829677 Ry :2S 002: 2S -355.324092890 Ry :2PP002: 2P* -332.849236560 Ry :2P 002: 2P -312.674297599 Ry :3S 002: 3S -70.068361690 Ry :3PP002: 3P* -60.830501845 Ry :3P 002: 3P -57.070194675 Ry :3DD002: 3D* -40.782060011 Ry :3D 002: 3D -39.995777824 Ry :4S 002: 4S -11.267803031 Ry :4PP002: 4P* -8.094043672 Ry :4P 002: 4P -7.380607909 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858451 0.000000 14883.098527 14888.956977 :RTO002: 2 114.700911 0.000000 226135.402016 226250.102927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007074 :DIS : CHARGE DISTANCE ( 0.0009171 for atom 1 spin 1) 0.0008123 :BIG check (qbig,qrms,qtot) 0.306D-03 0.579D-03 0.812D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0001224 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002278 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.9968 Expected 0.0800 Next 0.0705 All 0.9969 :INFO : Bounds 0.429D-01 0.200D+00 0.142D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 0.997 PRED 0.080 NEXT 0.070 :INFO : DMIXM and Projections 0.429D-01 0.705D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.126D-03 ANGLE= 60.2 DEGREES :DIRB : |BROYD|= 0.601D-03 |PRATT|= 0.593D-03 ANGLE= 50.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.336 0.000 0.000 -48.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.336000000 partial forces ------- FeTe.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.32444 *10**21 V / m**2 V20 TOT/SRF= -0.28097 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16222 0.00000 0.00000 0.16222 0.00000 0.00000 0.00000 0.16222 0.00000 0.00000 0.16222 0.00000 0.00000 0.00000 -0.32444 0.00000 0.00000 -0.32444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.33468 *10**21 V / m**2 V20 TOT/SRF= -7.21805 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16734 0.00000 0.00000 4.16734 0.00000 0.00000 0.00000 4.16734 0.00000 0.00000 4.16734 0.00000 0.00000 0.00000 -8.33468 0.00000 0.00000 -8.33468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.895 0.000 0.000 810.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397059E-03 :DEN : DENSITY INTEGRALS = -12809.047484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48952 -0.73366 v5,v5c,v5x 0.12999 0.64140 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290357 -3.5290357 -3.5218064 -3.5218064 -3.5204390 :EIG00006: -3.5188386 -2.2574053 -2.2573800 -2.2561654 -2.2560762 :EIG00011: -2.2559387 -2.2559387 -2.2556943 -2.2556943 -2.2545929 :EIG00016: -2.2545508 -0.4890694 -0.3860359 0.0059475 0.1520076 :EIG00021: 0.1873423 0.1873423 0.2045182 0.2762844 0.2762844 :EIG00026: 0.2853734 0.3167611 0.3708511 0.3893047 0.3893047 :EIG00031: 0.4144852 0.4577589 0.5913097 0.5913097 0.6901740 :EIG00036: 0.7932255 0.7966254 0.8607872 0.8607872 0.8678813 :EIG00041: 1.1334111 1.1475594 1.1559548 1.3369246 1.3369246 :EIG00046: 1.3716837 1.4053135 1.4336210 1.4336210 1.4612272 :EIG00051: 1.5464842 1.5464842 1.6408945 1.6982623 1.7050425 :EIG00056: 1.7050425 1.7075952 1.7298982 1.7629221 1.8655447 :EIG00061: 1.9272415 1.9272415 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155692 0.210356 2.00000000 :BAN00023: 23 0.181257 0.225077 2.00000000 :BAN00024: 24 0.209386 0.291181 2.00000000 :BAN00025: 25 0.238723 0.291181 2.00000000 :BAN00026: 26 0.239327 0.322049 2.00000000 :BAN00027: 27 0.264555 0.329232 2.00000000 :BAN00028: 28 0.272997 0.370860 1.96180375 :BAN00029: 29 0.314197 0.400328 1.89270419 :BAN00030: 30 0.315144 0.413586 1.81850023 :BAN00031: 31 0.345820 0.471241 0.21157842 :BAN00032: 32 0.346385 0.484646 0.11541341 :BAN00033: 33 0.420370 0.591310 0.00000000 :BAN00034: 34 0.420488 0.591310 0.00000000 :BAN00035: 35 0.678242 0.857388 0.00000000 :BAN00036: 36 0.679579 0.877196 0.00000000 :BAN00037: 37 0.699306 0.914549 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2602 0.0328 2.1656 4.3544 0.0000 1.3566 1.1900 1.2989 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2005 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.459965 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.504762 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090633962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421011557 Ry :2S 001: 2S -59.345697275 Ry :2PP001: 2P* -51.047787722 Ry :2P 001: 2P -50.130376616 Ry :3S 001: 3S -6.017351631 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.979 0.000 0.000 -858.979 :1S 002: 1S -2322.267885227 Ry :2S 002: 2S -355.324145124 Ry :2PP002: 2P* -332.849289514 Ry :2P 002: 2P -312.674350339 Ry :3S 002: 3S -70.068406400 Ry :3PP002: 3P* -60.830546886 Ry :3P 002: 3P -57.070239346 Ry :3DD002: 3D* -40.782105693 Ry :3D 002: 3D -39.995823381 Ry :4S 002: 4S -11.267835006 Ry :4PP002: 4P* -8.094074788 Ry :4P 002: 4P -7.380638333 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858382 0.000000 14883.098614 14888.956996 :RTO002: 2 114.701972 0.000000 226135.404114 226250.106087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006425 :DIS : CHARGE DISTANCE ( 0.0008465 for atom 1 spin 1) 0.0007445 :BIG check (qbig,qrms,qtot) 0.282D-03 0.531D-03 0.744D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37638 DISTAN 0.0001125 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002112 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.9230 Expected 0.0705 Next 0.0759 All 0.9267 :INFO : Bounds 0.463D-01 0.200D+00 0.132D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.825 RED 0.923 PRED 0.070 NEXT 0.076 :INFO : DMIXM and Projections 0.463D-01 0.759D-01 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.124D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.480D-04 |PRATT|= 0.593D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.084 0.000 0.000 -48.084 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.084 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.084000000 partial forces ------- FeTe.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.32457 *10**21 V / m**2 V20 TOT/SRF= -0.28109 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16229 0.00000 0.00000 0.16229 0.00000 0.00000 0.00000 0.16229 0.00000 0.00000 0.16229 0.00000 0.00000 0.00000 -0.32457 0.00000 0.00000 -0.32457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.33556 *10**21 V / m**2 V20 TOT/SRF= -7.21881 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16778 0.00000 0.00000 4.16778 0.00000 0.00000 0.00000 4.16778 0.00000 0.00000 4.16778 0.00000 0.00000 0.00000 -8.33556 0.00000 0.00000 -8.33556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.931 0.000 0.000 810.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396984E-03 :DEN : DENSITY INTEGRALS = -12809.047397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48952 -0.73366 v5,v5c,v5x 0.12999 0.64140 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290358 -3.5290358 -3.5218065 -3.5218065 -3.5204374 :EIG00006: -3.5188370 -2.2574064 -2.2573811 -2.2561664 -2.2560772 :EIG00011: -2.2559396 -2.2559396 -2.2556952 -2.2556952 -2.2545938 :EIG00016: -2.2545518 -0.4890698 -0.3860363 0.0059473 0.1520073 :EIG00021: 0.1873427 0.1873427 0.2045179 0.2762846 0.2762846 :EIG00026: 0.2853743 0.3167622 0.3708507 0.3893051 0.3893051 :EIG00031: 0.4144849 0.4577588 0.5913098 0.5913098 0.6901738 :EIG00036: 0.7932252 0.7966257 0.8607870 0.8607870 0.8678817 :EIG00041: 1.1334112 1.1475594 1.1559549 1.3369246 1.3369246 :EIG00046: 1.3716834 1.4053134 1.4336209 1.4336209 1.4612271 :EIG00051: 1.5464840 1.5464840 1.6408947 1.6982624 1.7050425 :EIG00056: 1.7050425 1.7075952 1.7298980 1.7629220 1.8655446 :EIG00061: 1.9272416 1.9272416 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210356 2.00000000 :BAN00023: 23 0.181257 0.225077 2.00000000 :BAN00024: 24 0.209386 0.291181 2.00000000 :BAN00025: 25 0.238724 0.291181 2.00000000 :BAN00026: 26 0.239328 0.322050 2.00000000 :BAN00027: 27 0.264555 0.329233 2.00000000 :BAN00028: 28 0.272997 0.370860 1.96180359 :BAN00029: 29 0.314197 0.400329 1.89271085 :BAN00030: 30 0.315144 0.413586 1.81849857 :BAN00031: 31 0.345821 0.471241 0.21157366 :BAN00032: 32 0.346386 0.484646 0.11541334 :BAN00033: 33 0.420371 0.591310 0.00000000 :BAN00034: 34 0.420489 0.591310 0.00000000 :BAN00035: 35 0.678242 0.857388 0.00000000 :BAN00036: 36 0.679579 0.877196 0.00000000 :BAN00037: 37 0.699306 0.914549 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2602 0.0328 2.1656 4.3544 0.0000 1.3566 1.1900 1.2989 2.4148 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4578 0.1817 6.2005 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.459468 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6055 1.1504 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7413 0.1771 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.504695 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090646577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421012038 Ry :2S 001: 2S -59.345697231 Ry :2PP001: 2P* -51.047787738 Ry :2P 001: 2P -50.130376626 Ry :3S 001: 3S -6.017351198 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.004 0.000 0.000 -859.004 :1S 002: 1S -2322.267886027 Ry :2S 002: 2S -355.324146024 Ry :2PP002: 2P* -332.849290391 Ry :2P 002: 2P -312.674351223 Ry :3S 002: 3S -70.068407492 Ry :3PP002: 3P* -60.830547970 Ry :3P 002: 3P -57.070240436 Ry :3DD002: 3D* -40.782106763 Ry :3D 002: 3D -39.995824453 Ry :4S 002: 4S -11.267836081 Ry :4PP002: 4P* -8.094075850 Ry :4P 002: 4P -7.380639386 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858378 0.000000 14883.098616 14888.956994 :RTO002: 2 114.702021 0.000000 226135.404130 226250.106150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006386 :DIS : CHARGE DISTANCE ( 0.0008425 for atom 1 spin 1) 0.0007405 :BIG check (qbig,qrms,qtot) 0.281D-03 0.529D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37639 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002100 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9936 Expected 0.0759 Next 0.1058 All 0.9941 :INFO : Bounds 0.466D-01 0.200D+00 0.945D+00 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.213 RED 0.994 PRED 0.076 NEXT 0.106 :INFO : DMIXM and Projections 0.466D-01 0.106D+00 :DIRP : |BROYD|= 0.235D-02 |PRATT|= 0.136D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.644D-02 |PRATT|= 0.596D-03 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.073 0.000 0.000 -48.073 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.073000000 partial forces ------- FeTe.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.34701 *10**21 V / m**2 V20 TOT/SRF= -0.30052 0.00972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17350 0.00000 0.00000 0.17350 0.00000 0.00000 0.00000 0.17350 0.00000 0.00000 0.17350 0.00000 0.00000 0.00000 -0.34701 0.00000 0.00000 -0.34701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.44811 *10**21 V / m**2 V20 TOT/SRF= -7.31628 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22406 0.00000 0.00000 4.22406 0.00000 0.00000 0.00000 4.22406 0.00000 0.00000 4.22406 0.00000 0.00000 0.00000 -8.44811 0.00000 0.00000 -8.44811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.038 0.000 0.000 810.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386985E-03 :DEN : DENSITY INTEGRALS = -12809.040579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48963 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22323 -0.48963 -0.73360 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71249 -0.70154 v5,v5c,v5x 0.01096 0.71249 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290084 -3.5290084 -3.5217787 -3.5217787 -3.5201316 :EIG00006: -3.5185308 -2.2575340 -2.2575087 -2.2562938 -2.2562046 :EIG00011: -2.2560555 -2.2560555 -2.2558111 -2.2558111 -2.2547076 :EIG00016: -2.2546656 -0.4891031 -0.3860789 0.0059368 0.1519941 :EIG00021: 0.1874536 0.1874536 0.2045250 0.2763465 0.2763465 :EIG00026: 0.2855502 0.3169742 0.3708431 0.3893975 0.3893975 :EIG00031: 0.4144896 0.4577339 0.5913312 0.5913312 0.6901690 :EIG00036: 0.7932100 0.7966865 0.8607694 0.8607694 0.8679436 :EIG00041: 1.1334317 1.1475580 1.1559673 1.3369484 1.3369484 :EIG00046: 1.3716325 1.4052911 1.4335942 1.4335942 1.4612303 :EIG00051: 1.5464662 1.5464662 1.6409103 1.6982729 1.7050419 :EIG00056: 1.7050419 1.7076203 1.7298822 1.7629207 1.8655335 :EIG00061: 1.9272550 1.9272550 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155677 0.210360 2.00000000 :BAN00023: 23 0.181306 0.225076 2.00000000 :BAN00024: 24 0.209414 0.291277 2.00000000 :BAN00025: 25 0.238769 0.291277 2.00000000 :BAN00026: 26 0.239432 0.322249 2.00000000 :BAN00027: 27 0.264613 0.329345 2.00000000 :BAN00028: 28 0.273120 0.370852 1.96182795 :BAN00029: 29 0.314316 0.400408 1.89359285 :BAN00030: 30 0.315221 0.413654 1.81821645 :BAN00031: 31 0.345998 0.471292 0.21092077 :BAN00032: 32 0.346562 0.484688 0.11544198 :BAN00033: 33 0.420476 0.591331 0.00000000 :BAN00034: 34 0.420594 0.591331 0.00000000 :BAN00035: 35 0.678278 0.857384 0.00000000 :BAN00036: 36 0.679615 0.877192 0.00000000 :BAN00037: 37 0.699309 0.914568 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2594 0.0328 2.1655 4.3544 0.0000 1.3560 1.1907 1.2993 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1295 0.4578 0.1818 6.1996 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.380158 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7418 0.1771 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.494118 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090294511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8213765274 = 26.1665076372 sum_i Sigma_oo(i)*n(i)/2= 81.8666400931 *n/2= 81.9087636402 :EORB -0.747832177738 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421036193 Ry :2S 001: 2S -59.345637554 Ry :2PP001: 2P* -51.047737792 Ry :2P 001: 2P -50.130325808 Ry :3S 001: 3S -6.017230617 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.049 0.000 0.000 -858.049 :1S 002: 1S -2322.267965198 Ry :2S 002: 2S -355.324240398 Ry :2PP002: 2P* -332.849381260 Ry :2P 002: 2P -312.674443113 Ry :3S 002: 3S -70.068530817 Ry :3PP002: 3P* -60.830670170 Ry :3P 002: 3P -57.070363522 Ry :3DD002: 3D* -40.782226739 Ry :3D 002: 3D -39.995944788 Ry :4S 002: 4S -11.267963703 Ry :4PP002: 4P* -8.094202336 Ry :4P 002: 4P -7.380765139 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857509 0.000000 14883.098965 14888.956474 :RTO002: 2 114.707121 0.000000 226135.405299 226250.112420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000425 :DIS : CHARGE DISTANCE ( 0.0000647 for atom 1 spin 1) 0.0000536 :BIG check (qbig,qrms,qtot) 0.216D-04 0.387D-04 0.536D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37687 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000172 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.1928 Expected 0.1058 Next 0.9821 All 0.0965 :INFO : Bounds 0.931D-01 0.200D+00 0.102D+00 0.931D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 0.193 PRED 0.106 NEXT 0.982 :INFO : DMIXM and Projections 0.931D-01 0.982D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.638D-04 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.114D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.011 0.000 0.000 -48.011 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.011 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.011000000 partial forces ------- FeTe.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.34855 *10**21 V / m**2 V20 TOT/SRF= -0.30186 0.00972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17428 0.00000 0.00000 0.17428 0.00000 0.00000 0.00000 0.17428 0.00000 0.00000 0.17428 0.00000 0.00000 0.00000 -0.34855 0.00000 0.00000 -0.34855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.44700 *10**21 V / m**2 V20 TOT/SRF= -7.31531 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22350 0.00000 0.00000 4.22350 0.00000 0.00000 0.00000 4.22350 0.00000 0.00000 4.22350 0.00000 0.00000 0.00000 -8.44700 0.00000 0.00000 -8.44700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.624 0.000 0.000 809.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387433E-03 :DEN : DENSITY INTEGRALS = -12809.041301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48963 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22323 -0.48963 -0.73360 v5,v5c,v5x 0.12992 0.64134 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71249 -0.70153 v5,v5c,v5x 0.01096 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290069 -3.5290069 -3.5217771 -3.5217771 -3.5201254 :EIG00006: -3.5185246 -2.2575290 -2.2575037 -2.2562889 -2.2561997 :EIG00011: -2.2560499 -2.2560499 -2.2558055 -2.2558055 -2.2547019 :EIG00016: -2.2546599 -0.4891009 -0.3860763 0.0059382 0.1519966 :EIG00021: 0.1874575 0.1874575 0.2045270 0.2763495 0.2763495 :EIG00026: 0.2855538 0.3169786 0.3708447 0.3894002 0.3894002 :EIG00031: 0.4144907 0.4577327 0.5913324 0.5913324 0.6901704 :EIG00036: 0.7932096 0.7966879 0.8607705 0.8607705 0.8679444 :EIG00041: 1.1334307 1.1475568 1.1559683 1.3369504 1.3369504 :EIG00046: 1.3716341 1.4052913 1.4335940 1.4335940 1.4612332 :EIG00051: 1.5464661 1.5464661 1.6409021 1.6982723 1.7050415 :EIG00056: 1.7050415 1.7076223 1.7298830 1.7629162 1.8655344 :EIG00061: 1.9272561 1.9272561 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155679 0.210361 2.00000000 :BAN00023: 23 0.181309 0.225078 2.00000000 :BAN00024: 24 0.209414 0.291281 2.00000000 :BAN00025: 25 0.238771 0.291281 2.00000000 :BAN00026: 26 0.239435 0.322254 2.00000000 :BAN00027: 27 0.264616 0.329347 2.00000000 :BAN00028: 28 0.273124 0.370854 1.96182994 :BAN00029: 29 0.314320 0.400410 1.89360093 :BAN00030: 30 0.315225 0.413657 1.81821154 :BAN00031: 31 0.346002 0.471293 0.21091548 :BAN00032: 32 0.346566 0.484689 0.11544210 :BAN00033: 33 0.420478 0.591332 0.00000000 :BAN00034: 34 0.420596 0.591332 0.00000000 :BAN00035: 35 0.678277 0.857384 0.00000000 :BAN00036: 36 0.679614 0.877192 0.00000000 :BAN00037: 37 0.699309 0.914569 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2589 0.0329 2.1656 4.3544 0.0000 1.3552 1.1945 1.3016 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.127881 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6056 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.462141 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090305836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421029765 Ry :2S 001: 2S -59.345633993 Ry :2PP001: 2P* -51.047733942 Ry :2P 001: 2P -50.130321985 Ry :3S 001: 3S -6.017227616 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.784 0.000 0.000 -857.784 :1S 002: 1S -2322.267961990 Ry :2S 002: 2S -355.324235775 Ry :2PP002: 2P* -332.849376924 Ry :2P 002: 2P -312.674438692 Ry :3S 002: 3S -70.068524212 Ry :3PP002: 3P* -60.830663644 Ry :3P 002: 3P -57.070356940 Ry :3DD002: 3D* -40.782220343 Ry :3D 002: 3D -39.995938370 Ry :4S 002: 4S -11.267957514 Ry :4PP002: 4P* -8.094196301 Ry :4P 002: 4P -7.380759213 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857273 0.000000 14883.098992 14888.956265 :RTO002: 2 114.706250 0.000000 226135.405037 226250.111287 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005137 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001614 :DIS : CHARGE DISTANCE ( 0.0005137 for atom 1 spin 1) 0.0003375 :BIG check (qbig,qrms,qtot) 0.171D-03 0.269D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002647 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 11.1166 Expected 0.9821 Next 0.0690 All 12.8270 :INFO : Bounds 0.466D-01 0.200D+00 0.145D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.866 RED 11.117 PRED 0.982 NEXT 0.069 :INFO : DMIXM and Projections 0.466D-01 0.690D-01 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.102D-03 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.738D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.160 0.000 0.000 -48.160 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.160 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.160000000 partial forces ------- FeTe.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.34416 *10**21 V / m**2 V20 TOT/SRF= -0.29805 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17208 0.00000 0.00000 0.17208 0.00000 0.00000 0.00000 0.17208 0.00000 0.00000 0.17208 0.00000 0.00000 0.00000 -0.34416 0.00000 0.00000 -0.34416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43816 *10**21 V / m**2 V20 TOT/SRF= -7.30766 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21908 0.00000 0.00000 4.21908 0.00000 0.00000 0.00000 4.21908 0.00000 0.00000 4.21908 0.00000 0.00000 0.00000 -8.43816 0.00000 0.00000 -8.43816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.880 0.000 0.000 809.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388558E-03 :DEN : DENSITY INTEGRALS = -12809.040952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48961 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22322 -0.48961 -0.73361 v5,v5c,v5x 0.12993 0.64134 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71249 -0.70153 v5,v5c,v5x 0.01096 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290030 -3.5290030 -3.5217733 -3.5217733 -3.5201556 :EIG00006: -3.5185548 -2.2575279 -2.2575026 -2.2562880 -2.2561988 :EIG00011: -2.2560504 -2.2560504 -2.2558061 -2.2558061 -2.2547027 :EIG00016: -2.2546607 -0.4891016 -0.3860771 0.0059379 0.1520006 :EIG00021: 0.1874473 0.1874473 0.2045326 0.2763427 0.2763427 :EIG00026: 0.2855373 0.3169591 0.3708519 0.3893920 0.3893920 :EIG00031: 0.4144979 0.4577328 0.5913283 0.5913283 0.6901684 :EIG00036: 0.7932105 0.7966818 0.8607721 0.8607721 0.8679373 :EIG00041: 1.1334274 1.1475570 1.1559677 1.3369483 1.3369483 :EIG00046: 1.3716364 1.4052927 1.4335950 1.4335950 1.4612315 :EIG00051: 1.5464656 1.5464656 1.6408982 1.6982699 1.7050405 :EIG00056: 1.7050405 1.7076179 1.7298843 1.7629127 1.8655333 :EIG00061: 1.9272558 1.9272558 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155679 0.210360 2.00000000 :BAN00023: 23 0.181303 0.225076 2.00000000 :BAN00024: 24 0.209411 0.291271 2.00000000 :BAN00025: 25 0.238775 0.291271 2.00000000 :BAN00026: 26 0.239428 0.322236 2.00000000 :BAN00027: 27 0.264614 0.329336 2.00000000 :BAN00028: 28 0.273114 0.370861 1.96183400 :BAN00029: 29 0.314311 0.400403 1.89347674 :BAN00030: 30 0.315221 0.413650 1.81823809 :BAN00031: 31 0.345987 0.471288 0.21100304 :BAN00032: 32 0.346552 0.484684 0.11544814 :BAN00033: 33 0.420471 0.591328 0.00000000 :BAN00034: 34 0.420589 0.591328 0.00000000 :BAN00035: 35 0.678273 0.857383 0.00000000 :BAN00036: 36 0.679610 0.877191 0.00000000 :BAN00037: 37 0.699310 0.914566 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3016 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.137431 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.463104 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090510023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421030300 Ry :2S 001: 2S -59.345638000 Ry :2PP001: 2P* -51.047737591 Ry :2P 001: 2P -50.130325667 Ry :3S 001: 3S -6.017235080 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.026 0.000 0.000 -858.026 :1S 002: 1S -2322.267962994 Ry :2S 002: 2S -355.324236874 Ry :2PP002: 2P* -332.849378006 Ry :2P 002: 2P -312.674439779 Ry :3S 002: 3S -70.068525282 Ry :3PP002: 3P* -60.830664714 Ry :3P 002: 3P -57.070358002 Ry :3DD002: 3D* -40.782221421 Ry :3D 002: 3D -39.995939445 Ry :4S 002: 4S -11.267957846 Ry :4PP002: 4P* -8.094196565 Ry :4P 002: 4P -7.380759425 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857321 0.000000 14883.099075 14888.956397 :RTO002: 2 114.706220 0.000000 226135.404566 226250.110785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001378 :DIS : CHARGE DISTANCE ( 0.0004812 for atom 1 spin 1) 0.0003095 :BIG check (qbig,qrms,qtot) 0.160D-03 0.250D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37673 DISTAN 0.0000852 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002483 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9353 Expected 0.0690 Next 0.0762 All 0.9382 :INFO : Bounds 0.496D-01 0.200D+00 0.131D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.935 PRED 0.069 NEXT 0.076 :INFO : DMIXM and Projections 0.496D-01 0.762D-01 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.103D-03 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.738D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.146 0.000 0.000 -48.146 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.146 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.146000000 partial forces ------- FeTe.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.34459 *10**21 V / m**2 V20 TOT/SRF= -0.29843 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17230 0.00000 0.00000 0.17230 0.00000 0.00000 0.00000 0.17230 0.00000 0.00000 0.17230 0.00000 0.00000 0.00000 -0.34459 0.00000 0.00000 -0.34459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43908 *10**21 V / m**2 V20 TOT/SRF= -7.30846 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21954 0.00000 0.00000 4.21954 0.00000 0.00000 0.00000 4.21954 0.00000 0.00000 4.21954 0.00000 0.00000 0.00000 -8.43908 0.00000 0.00000 -8.43908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.930 0.000 0.000 809.930 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388348E-03 :DEN : DENSITY INTEGRALS = -12809.040879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48961 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22322 -0.48961 -0.73360 v5,v5c,v5x 0.12993 0.64134 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71249 -0.70153 v5,v5c,v5x 0.01096 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290042 -3.5290042 -3.5217745 -3.5217745 -3.5201510 :EIG00006: -3.5185502 -2.2575289 -2.2575036 -2.2562890 -2.2561998 :EIG00011: -2.2560514 -2.2560514 -2.2558070 -2.2558070 -2.2547037 :EIG00016: -2.2546617 -0.4891020 -0.3860775 0.0059376 0.1519991 :EIG00021: 0.1874483 0.1874483 0.2045307 0.2763433 0.2763433 :EIG00026: 0.2855397 0.3169619 0.3708501 0.3893930 0.3893930 :EIG00031: 0.4144959 0.4577330 0.5913289 0.5913289 0.6901683 :EIG00036: 0.7932101 0.7966828 0.8607714 0.8607714 0.8679385 :EIG00041: 1.1334281 1.1475572 1.1559678 1.3369481 1.3369481 :EIG00046: 1.3716359 1.4052925 1.4335950 1.4335950 1.4612312 :EIG00051: 1.5464656 1.5464656 1.6408999 1.6982706 1.7050407 :EIG00056: 1.7050407 1.7076182 1.7298839 1.7629135 1.8655332 :EIG00061: 1.9272557 1.9272557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155679 0.210360 2.00000000 :BAN00023: 23 0.181304 0.225076 2.00000000 :BAN00024: 24 0.209411 0.291272 2.00000000 :BAN00025: 25 0.238773 0.291272 2.00000000 :BAN00026: 26 0.239429 0.322238 2.00000000 :BAN00027: 27 0.264613 0.329338 2.00000000 :BAN00028: 28 0.273115 0.370859 1.96183265 :BAN00029: 29 0.314312 0.400404 1.89349945 :BAN00030: 30 0.315221 0.413651 1.81823471 :BAN00031: 31 0.345989 0.471289 0.21098635 :BAN00032: 32 0.346554 0.484685 0.11544684 :BAN00033: 33 0.420471 0.591329 0.00000000 :BAN00034: 34 0.420589 0.591329 0.00000000 :BAN00035: 35 0.678273 0.857384 0.00000000 :BAN00036: 36 0.679611 0.877191 0.00000000 :BAN00037: 37 0.699310 0.914566 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3016 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.135810 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.463020 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090517726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421031860 Ry :2S 001: 2S -59.345637879 Ry :2PP001: 2P* -51.047737649 Ry :2P 001: 2P -50.130325709 Ry :3S 001: 3S -6.017234305 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.042 0.000 0.000 -858.042 :1S 002: 1S -2322.267963127 Ry :2S 002: 2S -355.324237367 Ry :2PP002: 2P* -332.849378426 Ry :2P 002: 2P -312.674440220 Ry :3S 002: 3S -70.068526311 Ry :3PP002: 3P* -60.830665723 Ry :3P 002: 3P -57.070359027 Ry :3DD002: 3D* -40.782222392 Ry :3D 002: 3D -39.995940423 Ry :4S 002: 4S -11.267958961 Ry :4PP002: 4P* -8.094197659 Ry :4P 002: 4P -7.380760504 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857322 0.000000 14883.099060 14888.956382 :RTO002: 2 114.706285 0.000000 226135.404675 226250.110960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001412 :DIS : CHARGE DISTANCE ( 0.0004887 for atom 1 spin 1) 0.0003150 :BIG check (qbig,qrms,qtot) 0.163D-03 0.254D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0000864 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002511 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0130 Expected 0.0762 Next 0.0645 All 1.0112 :INFO : Bounds 0.491D-01 0.200D+00 0.155D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 1.013 PRED 0.076 NEXT 0.064 :INFO : DMIXM and Projections 0.491D-01 0.645D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.105D-03 ANGLE= 64.3 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.738D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.112 0.000 0.000 -48.112 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.112 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.112000000 partial forces ------- FeTe.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.34706 *10**21 V / m**2 V20 TOT/SRF= -0.30056 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17353 0.00000 0.00000 0.17353 0.00000 0.00000 0.00000 0.17353 0.00000 0.00000 0.17353 0.00000 0.00000 0.00000 -0.34706 0.00000 0.00000 -0.34706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44121 *10**21 V / m**2 V20 TOT/SRF= -7.31030 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22060 0.00000 0.00000 4.22060 0.00000 0.00000 0.00000 4.22060 0.00000 0.00000 4.22060 0.00000 0.00000 0.00000 -8.44121 0.00000 0.00000 -8.44121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.313 0.000 0.000 809.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388738E-03 :DEN : DENSITY INTEGRALS = -12809.041626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48960 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48960 -0.73361 v5,v5c,v5x 0.12992 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290023 -3.5290023 -3.5217726 -3.5217726 -3.5201559 :EIG00006: -3.5185551 -2.2575205 -2.2574952 -2.2562807 -2.2561915 :EIG00011: -2.2560412 -2.2560412 -2.2557969 -2.2557969 -2.2546929 :EIG00016: -2.2546509 -0.4890972 -0.3860721 0.0059411 0.1520052 :EIG00021: 0.1874502 0.1874502 0.2045367 0.2763455 0.2763455 :EIG00026: 0.2855375 0.3169596 0.3708538 0.3893931 0.3893931 :EIG00031: 0.4145000 0.4577322 0.5913285 0.5913285 0.6901721 :EIG00036: 0.7932118 0.7966813 0.8607751 0.8607751 0.8679366 :EIG00041: 1.1334267 1.1475555 1.1559669 1.3369517 1.3369517 :EIG00046: 1.3716379 1.4052922 1.4335942 1.4335942 1.4612355 :EIG00051: 1.5464666 1.5464666 1.6408915 1.6982682 1.7050405 :EIG00056: 1.7050405 1.7076209 1.7298856 1.7629121 1.8655359 :EIG00061: 1.9272563 1.9272563 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155683 0.210361 2.00000000 :BAN00023: 23 0.181305 0.225078 2.00000000 :BAN00024: 24 0.209411 0.291274 2.00000000 :BAN00025: 25 0.238778 0.291274 2.00000000 :BAN00026: 26 0.239430 0.322237 2.00000000 :BAN00027: 27 0.264617 0.329336 2.00000000 :BAN00028: 28 0.273116 0.370863 1.96183594 :BAN00029: 29 0.314314 0.400405 1.89346938 :BAN00030: 30 0.315224 0.413653 1.81823308 :BAN00031: 31 0.345988 0.471289 0.21101500 :BAN00032: 32 0.346553 0.484685 0.11544660 :BAN00033: 33 0.420471 0.591328 0.00000000 :BAN00034: 34 0.420589 0.591328 0.00000000 :BAN00035: 35 0.678271 0.857384 0.00000000 :BAN00036: 36 0.679608 0.877192 0.00000000 :BAN00037: 37 0.699311 0.914568 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3016 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.137717 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.462575 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090259203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421019292 Ry :2S 001: 2S -59.345637242 Ry :2PP001: 2P* -51.047735718 Ry :2P 001: 2P -50.130323892 Ry :3S 001: 3S -6.017235207 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.692 0.000 0.000 -857.692 :1S 002: 1S -2322.267967684 Ry :2S 002: 2S -355.324237081 Ry :2PP002: 2P* -332.849379151 Ry :2P 002: 2P -312.674440647 Ry :3S 002: 3S -70.068518213 Ry :3PP002: 3P* -60.830657940 Ry :3P 002: 3P -57.070350984 Ry :3DD002: 3D* -40.782215176 Ry :3D 002: 3D -39.995933106 Ry :4S 002: 4S -11.267948359 Ry :4PP002: 4P* -8.094187242 Ry :4P 002: 4P -7.380750192 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857276 0.000000 14883.099069 14888.956345 :RTO002: 2 114.705707 0.000000 226135.404767 226250.110474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001257 :DIS : CHARGE DISTANCE ( 0.0004478 for atom 1 spin 1) 0.0002868 :BIG check (qbig,qrms,qtot) 0.149D-03 0.233D-03 0.287D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000829 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002464 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9707 Expected 0.0645 Next 0.0680 All 0.9810 :INFO : Bounds 0.500D-01 0.200D+00 0.147D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.971 PRED 0.064 NEXT 0.068 :INFO : DMIXM and Projections 0.500D-01 0.680D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.105D-03 ANGLE= 97.3 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.739D-03 ANGLE= 72.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.379 0.000 0.000 -48.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.379000000 partial forces ------- FeTe.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.34722 *10**21 V / m**2 V20 TOT/SRF= -0.30070 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17361 0.00000 0.00000 0.17361 0.00000 0.00000 0.00000 0.17361 0.00000 0.00000 0.17361 0.00000 0.00000 0.00000 -0.34722 0.00000 0.00000 -0.34722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44191 *10**21 V / m**2 V20 TOT/SRF= -7.31091 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22096 0.00000 0.00000 4.22096 0.00000 0.00000 0.00000 4.22096 0.00000 0.00000 4.22096 0.00000 0.00000 0.00000 -8.44191 0.00000 0.00000 -8.44191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.598 0.000 0.000 809.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388484E-03 :DEN : DENSITY INTEGRALS = -12809.041412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48959 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48959 -0.73361 v5,v5c,v5x 0.12992 0.64133 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71249 -0.70153 v5,v5c,v5x 0.01096 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290009 -3.5290009 -3.5217712 -3.5217712 -3.5201584 :EIG00006: -3.5185576 -2.2575215 -2.2574962 -2.2562817 -2.2561925 :EIG00011: -2.2560420 -2.2560420 -2.2557976 -2.2557976 -2.2546936 :EIG00016: -2.2546516 -0.4890974 -0.3860724 0.0059417 0.1520063 :EIG00021: 0.1874493 0.1874493 0.2045381 0.2763450 0.2763450 :EIG00026: 0.2855363 0.3169579 0.3708554 0.3893924 0.3893924 :EIG00031: 0.4145017 0.4577337 0.5913283 0.5913283 0.6901726 :EIG00036: 0.7932137 0.7966802 0.8607757 0.8607757 0.8679355 :EIG00041: 1.1334281 1.1475564 1.1559656 1.3369512 1.3369512 :EIG00046: 1.3716370 1.4052917 1.4335941 1.4335941 1.4612341 :EIG00051: 1.5464677 1.5464677 1.6408972 1.6982680 1.7050408 :EIG00056: 1.7050408 1.7076210 1.7298858 1.7629170 1.8655368 :EIG00061: 1.9272555 1.9272555 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155684 0.210362 2.00000000 :BAN00023: 23 0.181304 0.225078 2.00000000 :BAN00024: 24 0.209412 0.291274 2.00000000 :BAN00025: 25 0.238779 0.291274 2.00000000 :BAN00026: 26 0.239430 0.322235 2.00000000 :BAN00027: 27 0.264618 0.329336 2.00000000 :BAN00028: 28 0.273116 0.370865 1.96183628 :BAN00029: 29 0.314313 0.400404 1.89345320 :BAN00030: 30 0.315224 0.413652 1.81823654 :BAN00031: 31 0.345987 0.471289 0.21102621 :BAN00032: 32 0.346552 0.484685 0.11544778 :BAN00033: 33 0.420471 0.591328 0.00000000 :BAN00034: 34 0.420589 0.591328 0.00000000 :BAN00035: 35 0.678272 0.857385 0.00000000 :BAN00036: 36 0.679609 0.877193 0.00000000 :BAN00037: 37 0.699311 0.914569 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3015 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.138823 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.462389 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090276197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015451 Ry :2S 001: 2S -59.345635896 Ry :2PP001: 2P* -51.047734058 Ry :2P 001: 2P -50.130322258 Ry :3S 001: 3S -6.017235082 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.898 0.000 0.000 -857.898 :1S 002: 1S -2322.267973915 Ry :2S 002: 2S -355.324242198 Ry :2PP002: 2P* -332.849384514 Ry :2P 002: 2P -312.674445938 Ry :3S 002: 3S -70.068521173 Ry :3PP002: 3P* -60.830660989 Ry :3P 002: 3P -57.070353950 Ry :3DD002: 3D* -40.782218396 Ry :3D 002: 3D -39.995936295 Ry :4S 002: 4S -11.267949535 Ry :4PP002: 4P* -8.094188348 Ry :4P 002: 4P -7.380751235 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857285 0.000000 14883.099006 14888.956291 :RTO002: 2 114.705766 0.000000 226135.405260 226250.111027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0004483 for atom 1 spin 1) 0.0002863 :BIG check (qbig,qrms,qtot) 0.149D-03 0.233D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37676 DISTAN 0.0000832 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002449 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9987 Expected 0.0680 Next 0.0670 All 0.9939 :INFO : Bounds 0.503D-01 0.200D+00 0.149D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.148 RED 0.999 PRED 0.068 NEXT 0.067 :INFO : DMIXM and Projections 0.503D-01 0.670D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.108D-03 ANGLE= 80.8 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.739D-03 ANGLE= 107.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070969 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.300 0.000 0.000 -48.300 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.300 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.300000000 partial forces ------- FeTe.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.34691 *10**21 V / m**2 V20 TOT/SRF= -0.30043 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17345 0.00000 0.00000 0.17345 0.00000 0.00000 0.00000 0.17345 0.00000 0.00000 0.17345 0.00000 0.00000 0.00000 -0.34691 0.00000 0.00000 -0.34691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44099 *10**21 V / m**2 V20 TOT/SRF= -7.31011 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22049 0.00000 0.00000 4.22049 0.00000 0.00000 0.00000 4.22049 0.00000 0.00000 4.22049 0.00000 0.00000 0.00000 -8.44099 0.00000 0.00000 -8.44099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.261 0.000 0.000 809.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388862E-03 :DEN : DENSITY INTEGRALS = -12809.041441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48960 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48960 -0.73361 v5,v5c,v5x 0.12992 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290033 -3.5290033 -3.5217736 -3.5217736 -3.5201552 :EIG00006: -3.5185544 -2.2575217 -2.2574964 -2.2562820 -2.2561928 :EIG00011: -2.2560426 -2.2560426 -2.2557982 -2.2557982 -2.2546943 :EIG00016: -2.2546523 -0.4890977 -0.3860727 0.0059406 0.1520043 :EIG00021: 0.1874502 0.1874502 0.2045357 0.2763453 0.2763453 :EIG00026: 0.2855378 0.3169600 0.3708527 0.3893931 0.3893931 :EIG00031: 0.4144989 0.4577314 0.5913282 0.5913282 0.6901714 :EIG00036: 0.7932105 0.7966817 0.8607745 0.8607745 0.8679369 :EIG00041: 1.1334259 1.1475552 1.1559676 1.3369516 1.3369516 :EIG00046: 1.3716381 1.4052923 1.4335942 1.4335942 1.4612357 :EIG00051: 1.5464658 1.5464658 1.6408890 1.6982682 1.7050402 :EIG00056: 1.7050402 1.7076204 1.7298854 1.7629094 1.8655352 :EIG00061: 1.9272567 1.9272567 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155682 0.210361 2.00000000 :BAN00023: 23 0.181305 0.225078 2.00000000 :BAN00024: 24 0.209411 0.291274 2.00000000 :BAN00025: 25 0.238777 0.291274 2.00000000 :BAN00026: 26 0.239430 0.322237 2.00000000 :BAN00027: 27 0.264617 0.329336 2.00000000 :BAN00028: 28 0.273116 0.370862 1.96183559 :BAN00029: 29 0.314313 0.400405 1.89347735 :BAN00030: 30 0.315223 0.413653 1.81823164 :BAN00031: 31 0.345988 0.471288 0.21100944 :BAN00032: 32 0.346553 0.484685 0.11544598 :BAN00033: 33 0.420471 0.591328 0.00000000 :BAN00034: 34 0.420589 0.591328 0.00000000 :BAN00035: 35 0.678270 0.857383 0.00000000 :BAN00036: 36 0.679607 0.877191 0.00000000 :BAN00037: 37 0.699311 0.914568 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3016 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.137242 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.462648 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090301708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022137 Ry :2S 001: 2S -59.345638566 Ry :2PP001: 2P* -51.047737235 Ry :2P 001: 2P -50.130325392 Ry :3S 001: 3S -6.017235640 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.657 0.000 0.000 -857.657 :1S 002: 1S -2322.267968677 Ry :2S 002: 2S -355.324238329 Ry :2PP002: 2P* -332.849380342 Ry :2P 002: 2P -312.674441854 Ry :3S 002: 3S -70.068519871 Ry :3PP002: 3P* -60.830659584 Ry :3P 002: 3P -57.070352636 Ry :3DD002: 3D* -40.782216790 Ry :3D 002: 3D -39.995934725 Ry :4S 002: 4S -11.267949871 Ry :4PP002: 4P* -8.094188723 Ry :4P 002: 4P -7.380751651 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857273 0.000000 14883.099109 14888.956382 :RTO002: 2 114.705746 0.000000 226135.404627 226250.110373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070969 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001279 :DIS : CHARGE DISTANCE ( 0.0004477 for atom 1 spin 1) 0.0002878 :BIG check (qbig,qrms,qtot) 0.149D-03 0.233D-03 0.288D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0000830 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002472 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.0030 Expected 0.0670 Next 0.0674 All 1.0090 :INFO : Bounds 0.499D-01 0.200D+00 0.148D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 1.003 PRED 0.067 NEXT 0.067 :INFO : DMIXM and Projections 0.499D-01 0.674D-01 :DIRP : |BROYD|= 0.139D-04 |PRATT|= 0.109D-03 ANGLE= 112.2 DEGREES :DIRB : |BROYD|= 0.366D-04 |PRATT|= 0.739D-03 ANGLE= 147.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.396 0.000 0.000 -48.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.396000000 partial forces ------- FeTe.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.34704 *10**21 V / m**2 V20 TOT/SRF= -0.30055 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17352 0.00000 0.00000 0.17352 0.00000 0.00000 0.00000 0.17352 0.00000 0.00000 0.17352 0.00000 0.00000 0.00000 -0.34704 0.00000 0.00000 -0.34704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44141 *10**21 V / m**2 V20 TOT/SRF= -7.31048 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22071 0.00000 0.00000 4.22071 0.00000 0.00000 0.00000 4.22071 0.00000 0.00000 4.22071 0.00000 0.00000 0.00000 -8.44141 0.00000 0.00000 -8.44141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.334 0.000 0.000 809.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388843E-03 :DEN : DENSITY INTEGRALS = -12809.041308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48960 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48960 -0.73361 v5,v5c,v5x 0.12992 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290041 -3.5290041 -3.5217744 -3.5217744 -3.5201542 :EIG00006: -3.5185534 -2.2575226 -2.2574973 -2.2562829 -2.2561937 :EIG00011: -2.2560435 -2.2560435 -2.2557991 -2.2557991 -2.2546952 :EIG00016: -2.2546532 -0.4890981 -0.3860731 0.0059403 0.1520033 :EIG00021: 0.1874501 0.1874501 0.2045345 0.2763451 0.2763451 :EIG00026: 0.2855383 0.3169605 0.3708516 0.3893932 0.3893932 :EIG00031: 0.4144978 0.4577314 0.5913282 0.5913282 0.6901709 :EIG00036: 0.7932098 0.7966819 0.8607741 0.8607741 0.8679372 :EIG00041: 1.1334258 1.1475552 1.1559680 1.3369513 1.3369513 :EIG00046: 1.3716383 1.4052925 1.4335943 1.4335943 1.4612355 :EIG00051: 1.5464657 1.5464657 1.6408886 1.6982685 1.7050401 :EIG00056: 1.7050401 1.7076200 1.7298852 1.7629086 1.8655348 :EIG00061: 1.9272567 1.9272567 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155682 0.210361 2.00000000 :BAN00023: 23 0.181305 0.225078 2.00000000 :BAN00024: 24 0.209411 0.291274 2.00000000 :BAN00025: 25 0.238776 0.291274 2.00000000 :BAN00026: 26 0.239430 0.322237 2.00000000 :BAN00027: 27 0.264616 0.329336 2.00000000 :BAN00028: 28 0.273116 0.370861 1.96183481 :BAN00029: 29 0.314313 0.400405 1.89348627 :BAN00030: 30 0.315223 0.413653 1.81823062 :BAN00031: 31 0.345988 0.471288 0.21100302 :BAN00032: 32 0.346553 0.484685 0.11544527 :BAN00033: 33 0.420471 0.591328 0.00000000 :BAN00034: 34 0.420589 0.591328 0.00000000 :BAN00035: 35 0.678270 0.857383 0.00000000 :BAN00036: 36 0.679607 0.877191 0.00000000 :BAN00037: 37 0.699311 0.914567 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1944 1.3016 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.136717 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.462622 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090329722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022578 Ry :2S 001: 2S -59.345638568 Ry :2PP001: 2P* -51.047737282 Ry :2P 001: 2P -50.130325435 Ry :3S 001: 3S -6.017235781 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.710 0.000 0.000 -857.710 :1S 002: 1S -2322.267970363 Ry :2S 002: 2S -355.324239956 Ry :2PP002: 2P* -332.849381982 Ry :2P 002: 2P -312.674443490 Ry :3S 002: 3S -70.068521329 Ry :3PP002: 3P* -60.830661049 Ry :3P 002: 3P -57.070354092 Ry :3DD002: 3D* -40.782218272 Ry :3D 002: 3D -39.995936203 Ry :4S 002: 4S -11.267950906 Ry :4PP002: 4P* -8.094189727 Ry :4P 002: 4P -7.380752631 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857277 0.000000 14883.099102 14888.956378 :RTO002: 2 114.705793 0.000000 226135.404637 226250.110430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001284 :DIS : CHARGE DISTANCE ( 0.0004496 for atom 1 spin 1) 0.0002890 :BIG check (qbig,qrms,qtot) 0.150D-03 0.234D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0000833 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002481 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 1.0041 Expected 0.0674 Next 0.0627 All 1.0038 :INFO : Bounds 0.497D-01 0.200D+00 0.159D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.004 PRED 0.067 NEXT 0.063 :INFO : DMIXM and Projections 0.497D-01 0.627D-01 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.111D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.697D-03 |PRATT|= 0.740D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.376 0.000 0.000 -48.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.376000000 partial forces ------- FeTe.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.34227 *10**21 V / m**2 V20 TOT/SRF= -0.29642 0.00980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17114 0.00000 0.00000 0.17114 0.00000 0.00000 0.00000 0.17114 0.00000 0.00000 0.17114 0.00000 0.00000 0.00000 -0.34227 0.00000 0.00000 -0.34227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43183 *10**21 V / m**2 V20 TOT/SRF= -7.30218 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21592 0.00000 0.00000 4.21592 0.00000 0.00000 0.00000 4.21592 0.00000 0.00000 4.21592 0.00000 0.00000 0.00000 -8.43183 0.00000 0.00000 -8.43183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.583 0.000 0.000 808.583 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389691E-03 :DEN : DENSITY INTEGRALS = -12809.040927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48956 -0.73362 v5,v5c,v5x 0.12991 0.64132 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70153 v5,v5c,v5x 0.01097 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289939 -3.5289939 -3.5217643 -3.5217643 -3.5201856 :EIG00006: -3.5185848 -2.2575223 -2.2574970 -2.2562826 -2.2561934 :EIG00011: -2.2560445 -2.2560445 -2.2558002 -2.2558002 -2.2546965 :EIG00016: -2.2546545 -0.4890965 -0.3860717 0.0059422 0.1520168 :EIG00021: 0.1874448 0.1874448 0.2045511 0.2763419 0.2763419 :EIG00026: 0.2855225 0.3169430 0.3708680 0.3893870 0.3893870 :EIG00031: 0.4145135 0.4577287 0.5913228 0.5913228 0.6901748 :EIG00036: 0.7932175 0.7966743 0.8607796 0.8607796 0.8679305 :EIG00041: 1.1334241 1.1475546 1.1559622 1.3369544 1.3369544 :EIG00046: 1.3716341 1.4052899 1.4335914 1.4335914 1.4612365 :EIG00051: 1.5464652 1.5464652 1.6408905 1.6982627 1.7050392 :EIG00056: 1.7050392 1.7076219 1.7298859 1.7629164 1.8655373 :EIG00061: 1.9272551 1.9272551 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155686 0.210360 2.00000000 :BAN00023: 23 0.181302 0.225079 2.00000000 :BAN00024: 24 0.209407 0.291269 2.00000000 :BAN00025: 25 0.238789 0.291269 2.00000000 :BAN00026: 26 0.239428 0.322222 2.00000000 :BAN00027: 27 0.264623 0.329325 2.00000000 :BAN00028: 28 0.273112 0.370877 1.96184743 :BAN00029: 29 0.314311 0.400400 1.89330945 :BAN00030: 30 0.315227 0.413650 1.81825541 :BAN00031: 31 0.345977 0.471284 0.21113054 :BAN00032: 32 0.346542 0.484680 0.11545717 :BAN00033: 33 0.420465 0.591323 0.00000000 :BAN00034: 34 0.420583 0.591323 0.00000000 :BAN00035: 35 0.678267 0.857382 0.00000000 :BAN00036: 36 0.679604 0.877191 0.00000000 :BAN00037: 37 0.699312 0.914570 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271559 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1943 1.3015 2.4079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.148318 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.463502 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090381814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421032488 Ry :2S 001: 2S -59.345650646 Ry :2PP001: 2P* -51.047749340 Ry :2P 001: 2P -50.130337492 Ry :3S 001: 3S -6.017240166 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.189 0.000 0.000 -857.189 :1S 002: 1S -2322.267972163 Ry :2S 002: 2S -355.324241474 Ry :2PP002: 2P* -332.849383562 Ry :2P 002: 2P -312.674445052 Ry :3S 002: 3S -70.068522334 Ry :3PP002: 3P* -60.830662074 Ry :3P 002: 3P -57.070355099 Ry :3DD002: 3D* -40.782219332 Ry :3D 002: 3D -39.995937257 Ry :4S 002: 4S -11.267951579 Ry :4PP002: 4P* -8.094190385 Ry :4P 002: 4P -7.380753277 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857218 0.000000 14883.099459 14888.956677 :RTO002: 2 114.705550 0.000000 226135.404864 226250.110414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001260 :DIS : CHARGE DISTANCE ( 0.0003990 for atom 1 spin 1) 0.0002625 :BIG check (qbig,qrms,qtot) 0.133D-03 0.209D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0000763 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002274 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.9160 Expected 0.0627 Next 0.0709 All 0.9164 :INFO : Bounds 0.542D-01 0.200D+00 0.141D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.420 RED 0.916 PRED 0.063 NEXT 0.071 :INFO : DMIXM and Projections 0.542D-01 0.709D-01 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.114D-03 ANGLE= 96.4 DEGREES :DIRB : |BROYD|= 0.727D-04 |PRATT|= 0.740D-03 ANGLE= 77.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.606 0.000 0.000 -48.606 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.606000000 partial forces ------- FeTe.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.34161 *10**21 V / m**2 V20 TOT/SRF= -0.29585 0.00980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17081 0.00000 0.00000 0.17081 0.00000 0.00000 0.00000 0.17081 0.00000 0.00000 0.17081 0.00000 0.00000 0.00000 -0.34161 0.00000 0.00000 -0.34161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43266 *10**21 V / m**2 V20 TOT/SRF= -7.30290 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21633 0.00000 0.00000 4.21633 0.00000 0.00000 0.00000 4.21633 0.00000 0.00000 4.21633 0.00000 0.00000 0.00000 -8.43266 0.00000 0.00000 -8.43266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.736 0.000 0.000 808.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389681E-03 :DEN : DENSITY INTEGRALS = -12809.040846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48956 -0.73362 v5,v5c,v5x 0.12991 0.64132 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70153 v5,v5c,v5x 0.01097 0.71249 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289934 -3.5289934 -3.5217638 -3.5217638 -3.5201868 :EIG00006: -3.5185860 -2.2575237 -2.2574984 -2.2562840 -2.2561948 :EIG00011: -2.2560460 -2.2560460 -2.2558016 -2.2558016 -2.2546979 :EIG00016: -2.2546559 -0.4890973 -0.3860727 0.0059419 0.1520166 :EIG00021: 0.1874441 0.1874441 0.2045514 0.2763412 0.2763412 :EIG00026: 0.2855219 0.3169423 0.3708685 0.3893866 0.3893866 :EIG00031: 0.4145142 0.4577288 0.5913224 0.5913224 0.6901740 :EIG00036: 0.7932171 0.7966742 0.8607794 0.8607794 0.8679302 :EIG00041: 1.1334239 1.1475549 1.1559625 1.3369539 1.3369539 :EIG00046: 1.3716341 1.4052900 1.4335914 1.4335914 1.4612358 :EIG00051: 1.5464650 1.5464650 1.6408906 1.6982627 1.7050390 :EIG00056: 1.7050390 1.7076212 1.7298859 1.7629156 1.8655368 :EIG00061: 1.9272552 1.9272552 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155686 0.210360 2.00000000 :BAN00023: 23 0.181301 0.225079 2.00000000 :BAN00024: 24 0.209406 0.291269 2.00000000 :BAN00025: 25 0.238789 0.291269 2.00000000 :BAN00026: 26 0.239428 0.322222 2.00000000 :BAN00027: 27 0.264623 0.329325 2.00000000 :BAN00028: 28 0.273112 0.370878 1.96184771 :BAN00029: 29 0.314311 0.400400 1.89330382 :BAN00030: 30 0.315227 0.413649 1.81825627 :BAN00031: 31 0.345977 0.471284 0.21113417 :BAN00032: 32 0.346542 0.484680 0.11545804 :BAN00033: 33 0.420465 0.591322 0.00000000 :BAN00034: 34 0.420583 0.591322 0.00000000 :BAN00035: 35 0.678267 0.857382 0.00000000 :BAN00036: 36 0.679604 0.877191 0.00000000 :BAN00037: 37 0.699312 0.914569 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271559 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2590 0.0329 2.1656 4.3544 0.0000 1.3553 1.1943 1.3015 2.4079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.148782 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7420 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.463485 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090422725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421033514 Ry :2S 001: 2S -59.345650746 Ry :2PP001: 2P* -51.047749540 Ry :2P 001: 2P -50.130337683 Ry :3S 001: 3S -6.017240204 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.302 0.000 0.000 -857.302 :1S 002: 1S -2322.267971097 Ry :2S 002: 2S -355.324241035 Ry :2PP002: 2P* -332.849382984 Ry :2P 002: 2P -312.674444515 Ry :3S 002: 3S -70.068523071 Ry :3PP002: 3P* -60.830662762 Ry :3P 002: 3P -57.070355830 Ry :3DD002: 3D* -40.782219929 Ry :3D 002: 3D -39.995937870 Ry :4S 002: 4S -11.267952995 Ry :4PP002: 4P* -8.094191804 Ry :4P 002: 4P -7.380754704 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857220 0.000000 14883.099462 14888.956682 :RTO002: 2 114.705641 0.000000 226135.404738 226250.110379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001304 :DIS : CHARGE DISTANCE ( 0.0004016 for atom 1 spin 1) 0.0002660 :BIG check (qbig,qrms,qtot) 0.134D-03 0.211D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0000764 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002269 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9998 Expected 0.0709 Next 0.2238 All 0.9982 :INFO : Bounds 0.543D-01 0.200D+00 0.447D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 5.300 RED 1.000 PRED 0.071 NEXT 0.224 :INFO : DMIXM and Projections 0.543D-01 0.224D+00 :DIRP : |BROYD|= 0.229D-02 |PRATT|= 0.137D-03 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.735D-02 |PRATT|= 0.744D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.566 0.000 0.000 -48.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.566000000 partial forces ------- FeTe.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28053 *10**21 V / m**2 V20 TOT/SRF= -0.24295 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14026 0.00000 0.00000 0.14026 0.00000 0.00000 0.00000 0.14026 0.00000 0.00000 0.14026 0.00000 0.00000 0.00000 -0.28053 0.00000 0.00000 -0.28053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.35500 *10**21 V / m**2 V20 TOT/SRF= -7.23564 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17750 0.00000 0.00000 4.17750 0.00000 0.00000 0.00000 4.17750 0.00000 0.00000 4.17750 0.00000 0.00000 0.00000 -8.35500 0.00000 0.00000 -8.35500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.313 0.000 0.000 807.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398515E-03 :DEN : DENSITY INTEGRALS = -12809.038080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48922 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22293 -0.48922 -0.73371 v5,v5c,v5x 0.12985 0.64129 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71254 -0.70154 v5,v5c,v5x 0.01099 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288911 -3.5288911 -3.5216619 -3.5216619 -3.5205358 :EIG00006: -3.5189356 -2.2575274 -2.2575020 -2.2562875 -2.2561983 :EIG00011: -2.2560622 -2.2560622 -2.2558179 -2.2558179 -2.2547165 :EIG00016: -2.2546744 -0.4890983 -0.3860783 0.0059549 0.1521323 :EIG00021: 0.1873612 0.1873612 0.2047022 0.2762854 0.2762854 :EIG00026: 0.2853442 0.3167388 0.3710264 0.3893095 0.3893095 :EIG00031: 0.4146725 0.4577188 0.5912650 0.5912650 0.6901864 :EIG00036: 0.7932739 0.7965950 0.8608261 0.8608261 0.8678503 :EIG00041: 1.1334015 1.1475584 1.1559222 1.3369623 1.3369623 :EIG00046: 1.3716152 1.4052786 1.4335756 1.4335756 1.4612255 :EIG00051: 1.5464622 1.5464622 1.6409011 1.6982134 1.7050279 :EIG00056: 1.7050279 1.7076102 1.7298985 1.7629582 1.8655472 :EIG00061: 1.9272449 1.9272449 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155719 0.210358 2.00000000 :BAN00023: 23 0.181252 0.225077 2.00000000 :BAN00024: 24 0.209364 0.291194 2.00000000 :BAN00025: 25 0.238795 0.291194 2.00000000 :BAN00026: 26 0.239394 0.322041 2.00000000 :BAN00027: 27 0.264668 0.329206 2.00000000 :BAN00028: 28 0.273049 0.371036 1.96196687 :BAN00029: 29 0.314267 0.400335 1.89147676 :BAN00030: 30 0.315250 0.413599 1.81854071 :BAN00031: 31 0.345841 0.471236 0.21243914 :BAN00032: 32 0.346406 0.484633 0.11557652 :BAN00033: 33 0.420404 0.591265 0.00000000 :BAN00034: 34 0.420521 0.591265 0.00000000 :BAN00035: 35 0.678237 0.857371 0.00000000 :BAN00036: 36 0.679572 0.877186 0.00000000 :BAN00037: 37 0.699330 0.914574 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3562 1.1929 1.3007 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1995 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.274778 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1042 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7419 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.471688 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091692173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8178587768 = 26.1656688185 sum_i Sigma_oo(i)*n(i)/2= 81.8614446315 *n/2= 81.8630843407 :EORB -0.741634543826 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421100426 Ry :2S 001: 2S -59.345739469 Ry :2PP001: 2P* -51.047837208 Ry :2P 001: 2P -50.130425430 Ry :3S 001: 3S -6.017292652 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.623 0.000 0.000 -856.623 :1S 002: 1S -2322.267944679 Ry :2S 002: 2S -355.324222973 Ry :2PP002: 2P* -332.849363097 Ry :2P 002: 2P -312.674425160 Ry :3S 002: 3S -70.068521231 Ry :3PP002: 3P* -60.830660235 Ry :3P 002: 3P -57.070353942 Ry :3DD002: 3D* -40.782216080 Ry :3D 002: 3D -39.995934256 Ry :4S 002: 4S -11.267963714 Ry :4PP002: 4P* -8.094202792 Ry :4P 002: 4P -7.380765989 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857017 0.000000 14883.101956 14888.958973 :RTO002: 2 114.704885 0.000000 226135.402867 226250.107753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000975 :DIS : CHARGE DISTANCE ( 0.0000975 for atom 2 spin 1) 0.0000791 :BIG check (qbig,qrms,qtot) 0.325D-04 0.574D-04 0.791D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37644 DISTAN 0.0000577 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000364 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.5462 Expected 0.2238 Next 0.9958 All 0.1974 :INFO : Bounds 0.109D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.475 RED 0.546 PRED 0.224 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.161D-03 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.270D-03 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.310 0.000 0.000 -49.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.310000000 partial forces ------- FeTe.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.27793 *10**21 V / m**2 V20 TOT/SRF= -0.24070 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13897 0.00000 0.00000 0.13897 0.00000 0.00000 0.00000 0.13897 0.00000 0.00000 0.13897 0.00000 0.00000 0.00000 -0.27793 0.00000 0.00000 -0.27793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.36119 *10**21 V / m**2 V20 TOT/SRF= -7.24100 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18060 0.00000 0.00000 4.18060 0.00000 0.00000 0.00000 4.18060 0.00000 0.00000 4.18060 0.00000 0.00000 0.00000 -8.36119 0.00000 0.00000 -8.36119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.172 0.000 0.000 808.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398233E-03 :DEN : DENSITY INTEGRALS = -12809.038385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48922 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22293 -0.48922 -0.73371 v5,v5c,v5x 0.12986 0.64130 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288878 -3.5288878 -3.5216585 -3.5216585 -3.5205360 :EIG00006: -3.5189358 -2.2575260 -2.2575007 -2.2562859 -2.2561968 :EIG00011: -2.2560587 -2.2560587 -2.2558143 -2.2558143 -2.2547124 :EIG00016: -2.2546703 -0.4890989 -0.3860793 0.0059574 0.1521342 :EIG00021: 0.1873602 0.1873602 0.2047041 0.2762846 0.2762846 :EIG00026: 0.2853446 0.3167379 0.3710294 0.3893097 0.3893097 :EIG00031: 0.4146758 0.4577227 0.5912652 0.5912652 0.6901845 :EIG00036: 0.7932723 0.7965953 0.8608275 0.8608275 0.8678478 :EIG00041: 1.1334016 1.1475604 1.1559254 1.3369610 1.3369610 :EIG00046: 1.3716204 1.4052798 1.4335772 1.4335772 1.4612234 :EIG00051: 1.5464639 1.5464639 1.6408975 1.6982139 1.7050275 :EIG00056: 1.7050275 1.7076088 1.7299008 1.7629537 1.8655481 :EIG00061: 1.9272468 1.9272468 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155721 0.210361 2.00000000 :BAN00023: 23 0.181251 0.225076 2.00000000 :BAN00024: 24 0.209366 0.291193 2.00000000 :BAN00025: 25 0.238795 0.291193 2.00000000 :BAN00026: 26 0.239394 0.322041 2.00000000 :BAN00027: 27 0.264669 0.329208 2.00000000 :BAN00028: 28 0.273049 0.371039 1.96196719 :BAN00029: 29 0.314268 0.400335 1.89145829 :BAN00030: 30 0.315251 0.413599 1.81854584 :BAN00031: 31 0.345841 0.471237 0.21245050 :BAN00032: 32 0.346407 0.484634 0.11557818 :BAN00033: 33 0.420406 0.591265 0.00000000 :BAN00034: 34 0.420523 0.591265 0.00000000 :BAN00035: 35 0.678237 0.857373 0.00000000 :BAN00036: 36 0.679571 0.877188 0.00000000 :BAN00037: 37 0.699333 0.914573 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2609 0.0328 2.1655 4.3544 0.0000 1.3576 1.1903 1.3010 2.4120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2011 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.388867 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7558 9.9766 0.0152 0.6054 1.1504 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1498 1.7412 0.1771 0.0544 0.2597 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.498447 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093637274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421087848 Ry :2S 001: 2S -59.345730379 Ry :2PP001: 2P* -51.047827534 Ry :2P 001: 2P -50.130415809 Ry :3S 001: 3S -6.017290176 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.230 0.000 0.000 -857.230 :1S 002: 1S -2322.267950044 Ry :2S 002: 2S -355.324226065 Ry :2PP002: 2P* -332.849366680 Ry :2P 002: 2P -312.674428599 Ry :3S 002: 3S -70.068520207 Ry :3PP002: 3P* -60.830659380 Ry :3P 002: 3P -57.070352940 Ry :3DD002: 3D* -40.782215545 Ry :3D 002: 3D -39.995933665 Ry :4S 002: 4S -11.267960665 Ry :4PP002: 4P* -8.094199770 Ry :4P 002: 4P -7.380762967 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856054 0.000000 14883.101643 14888.957698 :RTO002: 2 114.699557 0.000000 226135.403148 226250.102704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005935 :DIS : CHARGE DISTANCE ( 0.0009534 for atom 1 spin 1) 0.0007734 :BIG check (qbig,qrms,qtot) 0.318D-03 0.562D-03 0.773D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001187 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002016 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 4.1819 Expected 0.9958 Next 0.2116 All 4.6478 :INFO : Bounds 0.502D-01 0.200D+00 0.473D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.352 RED 4.182 PRED 0.996 NEXT 0.212 :INFO : DMIXM and Projections 0.502D-01 0.212D+00 :DIRP : |BROYD|= 0.503D-04 |PRATT|= 0.161D-03 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.621D-03 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.058 0.000 0.000 -49.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.058 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.058000000 partial forces ------- FeTe.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28093 *10**21 V / m**2 V20 TOT/SRF= -0.24329 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14046 0.00000 0.00000 0.14046 0.00000 0.00000 0.00000 0.14046 0.00000 0.00000 0.14046 0.00000 0.00000 0.00000 -0.28093 0.00000 0.00000 -0.28093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.36055 *10**21 V / m**2 V20 TOT/SRF= -7.24045 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18028 0.00000 0.00000 4.18028 0.00000 0.00000 0.00000 4.18028 0.00000 0.00000 4.18028 0.00000 0.00000 0.00000 -8.36055 0.00000 0.00000 -8.36055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.719 0.000 0.000 807.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398154E-03 :DEN : DENSITY INTEGRALS = -12809.038370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22294 -0.48923 -0.73371 v5,v5c,v5x 0.12986 0.64130 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71254 -0.70154 v5,v5c,v5x 0.01099 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288885 -3.5288885 -3.5216592 -3.5216592 -3.5205227 :EIG00006: -3.5189224 -2.2575277 -2.2575024 -2.2562877 -2.2561985 :EIG00011: -2.2560609 -2.2560609 -2.2558166 -2.2558166 -2.2547147 :EIG00016: -2.2546727 -0.4890986 -0.3860788 0.0059564 0.1521326 :EIG00021: 0.1873653 0.1873653 0.2047025 0.2762881 0.2762881 :EIG00026: 0.2853517 0.3167469 0.3710272 0.3893136 0.3893136 :EIG00031: 0.4146736 0.4577207 0.5912671 0.5912671 0.6901856 :EIG00036: 0.7932724 0.7965979 0.8608262 0.8608262 0.8678514 :EIG00041: 1.1334024 1.1475593 1.1559250 1.3369622 1.3369622 :EIG00046: 1.3716178 1.4052791 1.4335763 1.4335763 1.4612251 :EIG00051: 1.5464632 1.5464632 1.6408981 1.6982146 1.7050279 :EIG00056: 1.7050279 1.7076106 1.7298998 1.7629547 1.8655478 :EIG00061: 1.9272466 1.9272466 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155720 0.210361 2.00000000 :BAN00023: 23 0.181254 0.225077 2.00000000 :BAN00024: 24 0.209367 0.291197 2.00000000 :BAN00025: 25 0.238799 0.291197 2.00000000 :BAN00026: 26 0.239398 0.322049 2.00000000 :BAN00027: 27 0.264670 0.329212 2.00000000 :BAN00028: 28 0.273054 0.371036 1.96196792 :BAN00029: 29 0.314272 0.400339 1.89151282 :BAN00030: 30 0.315253 0.413602 1.81853711 :BAN00031: 31 0.345848 0.471239 0.21241881 :BAN00032: 32 0.346414 0.484636 0.11557938 :BAN00033: 33 0.420409 0.591267 0.00000000 :BAN00034: 34 0.420526 0.591267 0.00000000 :BAN00035: 35 0.678238 0.857372 0.00000000 :BAN00036: 36 0.679573 0.877187 0.00000000 :BAN00037: 37 0.699332 0.914574 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2608 0.0328 2.1655 4.3544 0.0000 1.3576 1.1904 1.3010 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2011 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.384869 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7558 9.9766 0.0152 0.6054 1.1504 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1498 1.7413 0.1771 0.0544 0.2597 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.498546 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093574186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421087380 Ry :2S 001: 2S -59.345728056 Ry :2PP001: 2P* -51.047825469 Ry :2P 001: 2P -50.130413720 Ry :3S 001: 3S -6.017286178 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.904 0.000 0.000 -856.904 :1S 002: 1S -2322.267950532 Ry :2S 002: 2S -355.324227091 Ry :2PP002: 2P* -332.849367586 Ry :2P 002: 2P -312.674429540 Ry :3S 002: 3S -70.068522240 Ry :3PP002: 3P* -60.830661372 Ry :3P 002: 3P -57.070354965 Ry :3DD002: 3D* -40.782217458 Ry :3D 002: 3D -39.995935591 Ry :4S 002: 4S -11.267962931 Ry :4PP002: 4P* -8.094202004 Ry :4P 002: 4P -7.380765182 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856030 0.000000 14883.101713 14888.957743 :RTO002: 2 114.699583 0.000000 226135.403097 226250.102681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005778 :DIS : CHARGE DISTANCE ( 0.0009309 for atom 1 spin 1) 0.0007543 :BIG check (qbig,qrms,qtot) 0.310D-03 0.548D-03 0.754D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37647 DISTAN 0.0001177 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001946 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.9785 Expected 0.2116 Next 0.1289 All 0.9672 :INFO : Bounds 0.519D-01 0.200D+00 0.776D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 0.978 PRED 0.212 NEXT 0.129 :INFO : DMIXM and Projections 0.519D-01 0.129D+00 :DIRP : |BROYD|= 0.793D-03 |PRATT|= 0.161D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.620D-03 ANGLE= 109.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.185 0.000 0.000 -49.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.185000000 partial forces ------- FeTe.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.25924 *10**21 V / m**2 V20 TOT/SRF= -0.22451 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12962 0.00000 0.00000 0.12962 0.00000 0.00000 0.00000 0.12962 0.00000 0.00000 0.12962 0.00000 0.00000 0.00000 -0.25924 0.00000 0.00000 -0.25924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39176 *10**21 V / m**2 V20 TOT/SRF= -7.26748 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19588 0.00000 0.00000 4.19588 0.00000 0.00000 0.00000 4.19588 0.00000 0.00000 4.19588 0.00000 0.00000 0.00000 -8.39176 0.00000 0.00000 -8.39176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.625 0.000 0.000 813.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396488E-03 :DEN : DENSITY INTEGRALS = -12809.039600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48926 -0.73370 v5,v5c,v5x 0.12995 0.64138 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70155 v5,v5c,v5x 0.01100 0.71255 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289066 -3.5289066 -3.5216773 -3.5216773 -3.5205925 :EIG00006: -3.5189923 -2.2575039 -2.2574786 -2.2562625 -2.2561733 :EIG00011: -2.2560262 -2.2560262 -2.2557818 -2.2557818 -2.2546770 :EIG00016: -2.2546350 -0.4891014 -0.3860830 0.0059662 0.1521213 :EIG00021: 0.1873250 0.1873250 0.2046810 0.2762608 0.2762608 :EIG00026: 0.2853126 0.3166918 0.3710125 0.3892864 0.3892864 :EIG00031: 0.4146585 0.4577494 0.5912590 0.5912590 0.6901692 :EIG00036: 0.7932548 0.7965874 0.8608298 0.8608298 0.8678290 :EIG00041: 1.1333982 1.1475714 1.1559427 1.3369441 1.3369441 :EIG00046: 1.3716580 1.4052906 1.4335922 1.4335922 1.4612075 :EIG00051: 1.5464738 1.5464738 1.6408860 1.6982191 1.7050261 :EIG00056: 1.7050261 1.7075913 1.7299095 1.7629292 1.8655494 :EIG00061: 1.9272521 1.9272521 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155726 0.210368 2.00000000 :BAN00023: 23 0.181233 0.225064 2.00000000 :BAN00024: 24 0.209370 0.291160 2.00000000 :BAN00025: 25 0.238764 0.291160 2.00000000 :BAN00026: 26 0.239363 0.321995 2.00000000 :BAN00027: 27 0.264640 0.329194 2.00000000 :BAN00028: 28 0.273014 0.371022 1.96193752 :BAN00029: 29 0.314233 0.400312 1.89140065 :BAN00030: 30 0.315222 0.413574 1.81860839 :BAN00031: 31 0.345798 0.471229 0.21249994 :BAN00032: 32 0.346364 0.484629 0.11555350 :BAN00033: 33 0.420384 0.591259 0.00000000 :BAN00034: 34 0.420501 0.591259 0.00000000 :BAN00035: 35 0.678227 0.857381 0.00000000 :BAN00036: 36 0.679562 0.877191 0.00000000 :BAN00037: 37 0.699340 0.914558 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2611 0.0328 2.1655 4.3544 0.0000 1.3577 1.1902 1.3009 2.4122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2013 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.400024 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7556 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7411 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.494795 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093934313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421069316 Ry :2S 001: 2S -59.345728062 Ry :2PP001: 2P* -51.047822344 Ry :2P 001: 2P -50.130410878 Ry :3S 001: 3S -6.017320454 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.035 0.000 0.000 -861.035 :1S 002: 1S -2322.267951894 Ry :2S 002: 2S -355.324218854 Ry :2PP002: 2P* -332.849361495 Ry :2P 002: 2P -312.674422822 Ry :3S 002: 3S -70.068495662 Ry :3PP002: 3P* -60.830635538 Ry :3P 002: 3P -57.070328502 Ry :3DD002: 3D* -40.782193082 Ry :3D 002: 3D -39.995910971 Ry :4S 002: 4S -11.267929199 Ry :4PP002: 4P* -8.094168594 Ry :4P 002: 4P -7.380731923 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856400 0.000000 14883.100007 14888.956407 :RTO002: 2 114.699364 0.000000 226135.404355 226250.103719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007685 :DIS : CHARGE DISTANCE ( 0.0011514 for atom 1 spin 1) 0.0009599 :BIG check (qbig,qrms,qtot) 0.384D-03 0.692D-03 0.960D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002418 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.1589 Expected 0.1289 Next 0.0884 All 1.2319 :INFO : Bounds 0.421D-01 0.200D+00 0.113D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 1.159 PRED 0.129 NEXT 0.088 :INFO : DMIXM and Projections 0.421D-01 0.884D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.137D-03 ANGLE= 98.1 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.619D-03 ANGLE= 122.4 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.410 0.000 0.000 -47.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.410000000 partial forces ------- FeTe.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.25619 *10**21 V / m**2 V20 TOT/SRF= -0.22187 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12810 0.00000 0.00000 0.12810 0.00000 0.00000 0.00000 0.12810 0.00000 0.00000 0.12810 0.00000 0.00000 0.00000 -0.25619 0.00000 0.00000 -0.25619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39480 *10**21 V / m**2 V20 TOT/SRF= -7.27011 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19740 0.00000 0.00000 4.19740 0.00000 0.00000 0.00000 4.19740 0.00000 0.00000 4.19740 0.00000 0.00000 0.00000 -8.39480 0.00000 0.00000 -8.39480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.806 0.000 0.000 813.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396217E-03 :DEN : DENSITY INTEGRALS = -12809.039846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48927 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22297 -0.48927 -0.73370 v5,v5c,v5x 0.12995 0.64138 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70155 v5,v5c,v5x 0.01100 0.71255 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289088 -3.5289088 -3.5216795 -3.5216795 -3.5206012 :EIG00006: -3.5190010 -2.2574997 -2.2574744 -2.2562582 -2.2561689 :EIG00011: -2.2560209 -2.2560209 -2.2557765 -2.2557765 -2.2546714 :EIG00016: -2.2546294 -0.4891008 -0.3860822 0.0059672 0.1521205 :EIG00021: 0.1873208 0.1873208 0.2046787 0.2762582 0.2762582 :EIG00026: 0.2853076 0.3166853 0.3710111 0.3892833 0.3892833 :EIG00031: 0.4146566 0.4577517 0.5912582 0.5912582 0.6901683 :EIG00036: 0.7932534 0.7965863 0.8608302 0.8608302 0.8678271 :EIG00041: 1.1333974 1.1475722 1.1559445 1.3369428 1.3369428 :EIG00046: 1.3716623 1.4052919 1.4335940 1.4335940 1.4612067 :EIG00051: 1.5464747 1.5464747 1.6408834 1.6982194 1.7050259 :EIG00056: 1.7050259 1.7075902 1.7299106 1.7629261 1.8655498 :EIG00061: 1.9272526 1.9272526 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210369 2.00000000 :BAN00023: 23 0.181231 0.225063 2.00000000 :BAN00024: 24 0.209370 0.291156 2.00000000 :BAN00025: 25 0.238760 0.291156 2.00000000 :BAN00026: 26 0.239359 0.321989 2.00000000 :BAN00027: 27 0.264637 0.329191 2.00000000 :BAN00028: 28 0.273010 0.371020 1.96193474 :BAN00029: 29 0.314228 0.400310 1.89138499 :BAN00030: 30 0.315218 0.413572 1.81861780 :BAN00031: 31 0.345792 0.471228 0.21251191 :BAN00032: 32 0.346358 0.484628 0.11555056 :BAN00033: 33 0.420380 0.591258 0.00000000 :BAN00034: 34 0.420497 0.591258 0.00000000 :BAN00035: 35 0.678225 0.857381 0.00000000 :BAN00036: 36 0.679560 0.877192 0.00000000 :BAN00037: 37 0.699341 0.914557 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2611 0.0328 2.1655 4.3544 0.0000 1.3577 1.1902 1.3009 2.4122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2013 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.401914 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7556 9.9766 0.0152 0.6053 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7411 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.494598 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093944758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421068048 Ry :2S 001: 2S -59.345728278 Ry :2PP001: 2P* -51.047822255 Ry :2P 001: 2P -50.130410816 Ry :3S 001: 3S -6.017324746 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.128 0.000 0.000 -861.128 :1S 002: 1S -2322.267950809 Ry :2S 002: 2S -355.324216820 Ry :2PP002: 2P* -332.849359688 Ry :2P 002: 2P -312.674420950 Ry :3S 002: 3S -70.068491537 Ry :3PP002: 3P* -60.830631498 Ry :3P 002: 3P -57.070324388 Ry :3DD002: 3D* -40.782189217 Ry :3D 002: 3D -39.995907077 Ry :4S 002: 4S -11.267924027 Ry :4PP002: 4P* -8.094163444 Ry :4P 002: 4P -7.380726778 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856439 0.000000 14883.099802 14888.956241 :RTO002: 2 114.699220 0.000000 226135.404519 226250.103740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007969 :DIS : CHARGE DISTANCE ( 0.0011813 for atom 1 spin 1) 0.0009891 :BIG check (qbig,qrms,qtot) 0.394D-03 0.712D-03 0.989D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37683 DISTAN 0.0001283 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002491 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 1.0251 Expected 0.0884 Next 0.0542 All 1.0298 :INFO : Bounds 0.409D-01 0.200D+00 0.184D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 1.025 PRED 0.088 NEXT 0.054 :INFO : DMIXM and Projections 0.409D-01 0.542D-01 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.133D-03 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.619D-03 ANGLE= 128.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.322 0.000 0.000 -47.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.322000000 partial forces ------- FeTe.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.24572 *10**21 V / m**2 V20 TOT/SRF= -0.21280 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12286 0.00000 0.00000 0.12286 0.00000 0.00000 0.00000 0.12286 0.00000 0.00000 0.12286 0.00000 0.00000 0.00000 -0.24572 0.00000 0.00000 -0.24572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.39270 *10**21 V / m**2 V20 TOT/SRF= -7.26829 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19635 0.00000 0.00000 4.19635 0.00000 0.00000 0.00000 4.19635 0.00000 0.00000 4.19635 0.00000 0.00000 0.00000 -8.39270 0.00000 0.00000 -8.39270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.392 0.000 0.000 811.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395678E-03 :DEN : DENSITY INTEGRALS = -12809.040652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48927 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22297 -0.48927 -0.73370 v5,v5c,v5x 0.12996 0.64138 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70155 v5,v5c,v5x 0.01101 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289149 -3.5289149 -3.5216857 -3.5216857 -3.5206404 :EIG00006: -3.5190403 -2.2574834 -2.2574581 -2.2562412 -2.2561520 :EIG00011: -2.2560046 -2.2560046 -2.2557602 -2.2557602 -2.2546552 :EIG00016: -2.2546132 -0.4890943 -0.3860740 0.0059667 0.1521226 :EIG00021: 0.1873089 0.1873089 0.2046760 0.2762517 0.2762517 :EIG00026: 0.2852848 0.3166594 0.3710111 0.3892722 0.3892722 :EIG00031: 0.4146528 0.4577498 0.5912547 0.5912547 0.6901720 :EIG00036: 0.7932557 0.7965804 0.8608308 0.8608308 0.8678238 :EIG00041: 1.1333927 1.1475704 1.1559441 1.3369433 1.3369433 :EIG00046: 1.3716680 1.4052947 1.4335969 1.4335969 1.4612111 :EIG00051: 1.5464741 1.5464741 1.6408748 1.6982171 1.7050260 :EIG00056: 1.7050260 1.7075926 1.7299120 1.7629223 1.8655511 :EIG00061: 1.9272518 1.9272518 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210365 2.00000000 :BAN00023: 23 0.181226 0.225065 2.00000000 :BAN00024: 24 0.209363 0.291146 2.00000000 :BAN00025: 25 0.238746 0.291146 2.00000000 :BAN00026: 26 0.239345 0.321965 2.00000000 :BAN00027: 27 0.264631 0.329175 2.00000000 :BAN00028: 28 0.272995 0.371020 1.96193360 :BAN00029: 29 0.314213 0.400301 1.89127853 :BAN00030: 30 0.315208 0.413565 1.81865324 :BAN00031: 31 0.345770 0.471221 0.21259008 :BAN00032: 32 0.346336 0.484622 0.11554456 :BAN00033: 33 0.420365 0.591255 0.00000000 :BAN00034: 34 0.420482 0.591255 0.00000000 :BAN00035: 35 0.678219 0.857380 0.00000000 :BAN00036: 36 0.679553 0.877191 0.00000000 :BAN00037: 37 0.699340 0.914555 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2612 0.0328 2.1655 4.3544 0.0000 1.3578 1.1901 1.3009 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2014 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.411417 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7410 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.496397 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093973958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421079261 Ry :2S 001: 2S -59.345739352 Ry :2PP001: 2P* -51.047833107 Ry :2P 001: 2P -50.130421693 Ry :3S 001: 3S -6.017342080 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.218 0.000 0.000 -859.218 :1S 002: 1S -2322.267936276 Ry :2S 002: 2S -355.324202777 Ry :2PP002: 2P* -332.849345653 Ry :2P 002: 2P -312.674406918 Ry :3S 002: 3S -70.068476255 Ry :3PP002: 3P* -60.830616266 Ry :3P 002: 3P -57.070309100 Ry :3DD002: 3D* -40.782174155 Ry :3D 002: 3D -39.995891994 Ry :4S 002: 4S -11.267907255 Ry :4PP002: 4P* -8.094146653 Ry :4P 002: 4P -7.380709960 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856514 0.000000 14883.099535 14888.956050 :RTO002: 2 114.698285 0.000000 226135.404689 226250.102974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008994 :DIS : CHARGE DISTANCE ( 0.0012960 for atom 1 spin 1) 0.0010977 :BIG check (qbig,qrms,qtot) 0.432D-03 0.789D-03 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0001408 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002817 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 1.1142 Expected 0.0542 Next 0.0528 All 1.1292 :INFO : Bounds 0.362D-01 0.200D+00 0.189D+01 0.362D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 1.114 PRED 0.054 NEXT 0.053 :INFO : DMIXM and Projections 0.362D-01 0.528D-01 :DIRP : |BROYD|= 0.609D-04 |PRATT|= 0.128D-03 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.618D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.826 0.000 0.000 -47.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.826000000 partial forces ------- FeTe.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.24719 *10**21 V / m**2 V20 TOT/SRF= -0.21407 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12359 0.00000 0.00000 0.12359 0.00000 0.00000 0.00000 0.12359 0.00000 0.00000 0.12359 0.00000 0.00000 0.00000 -0.24719 0.00000 0.00000 -0.24719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.39235 *10**21 V / m**2 V20 TOT/SRF= -7.26799 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19617 0.00000 0.00000 4.19617 0.00000 0.00000 0.00000 4.19617 0.00000 0.00000 4.19617 0.00000 0.00000 0.00000 -8.39235 0.00000 0.00000 -8.39235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.763 0.000 0.000 811.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395770E-03 :DEN : DENSITY INTEGRALS = -12809.040498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48927 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22297 -0.48927 -0.73370 v5,v5c,v5x 0.12996 0.64138 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71256 -0.70155 v5,v5c,v5x 0.01100 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289159 -3.5289159 -3.5216866 -3.5216866 -3.5206380 :EIG00006: -3.5190379 -2.2574852 -2.2574599 -2.2562431 -2.2561539 :EIG00011: -2.2560066 -2.2560066 -2.2557622 -2.2557622 -2.2546572 :EIG00016: -2.2546152 -0.4890952 -0.3860751 0.0059663 0.1521211 :EIG00021: 0.1873090 0.1873090 0.2046748 0.2762516 0.2762516 :EIG00026: 0.2852861 0.3166607 0.3710094 0.3892725 0.3892725 :EIG00031: 0.4146517 0.4577502 0.5912549 0.5912549 0.6901712 :EIG00036: 0.7932552 0.7965806 0.8608303 0.8608303 0.8678240 :EIG00041: 1.1333932 1.1475707 1.1559439 1.3369427 1.3369427 :EIG00046: 1.3716673 1.4052945 1.4335967 1.4335967 1.4612102 :EIG00051: 1.5464742 1.5464742 1.6408770 1.6982175 1.7050261 :EIG00056: 1.7050261 1.7075917 1.7299115 1.7629234 1.8655506 :EIG00061: 1.9272515 1.9272515 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155726 0.210365 2.00000000 :BAN00023: 23 0.181226 0.225065 2.00000000 :BAN00024: 24 0.209364 0.291146 2.00000000 :BAN00025: 25 0.238746 0.291146 2.00000000 :BAN00026: 26 0.239345 0.321966 2.00000000 :BAN00027: 27 0.264631 0.329176 2.00000000 :BAN00028: 28 0.272996 0.371019 1.96193134 :BAN00029: 29 0.314213 0.400301 1.89128935 :BAN00030: 30 0.315208 0.413565 1.81864737 :BAN00031: 31 0.345771 0.471221 0.21257612 :BAN00032: 32 0.346337 0.484622 0.11554241 :BAN00033: 33 0.420365 0.591255 0.00000000 :BAN00034: 34 0.420482 0.591255 0.00000000 :BAN00035: 35 0.678219 0.857380 0.00000000 :BAN00036: 36 0.679554 0.877191 0.00000000 :BAN00037: 37 0.699339 0.914555 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2612 0.0328 2.1655 4.3544 0.0000 1.3578 1.1902 1.3009 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2014 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.410466 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7410 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.496332 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094019647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421080235 Ry :2S 001: 2S -59.345740262 Ry :2PP001: 2P* -51.047834066 Ry :2P 001: 2P -50.130422647 Ry :3S 001: 3S -6.017341892 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.511 0.000 0.000 -859.511 :1S 002: 1S -2322.267936635 Ry :2S 002: 2S -355.324203402 Ry :2PP002: 2P* -332.849346207 Ry :2P 002: 2P -312.674407492 Ry :3S 002: 3S -70.068477638 Ry :3PP002: 3P* -60.830617617 Ry :3P 002: 3P -57.070310481 Ry :3DD002: 3D* -40.782175437 Ry :3D 002: 3D -39.995893288 Ry :4S 002: 4S -11.267909228 Ry :4PP002: 4P* -8.094148634 Ry :4P 002: 4P -7.380711951 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856516 0.000000 14883.099593 14888.956109 :RTO002: 2 114.698415 0.000000 226135.404629 226250.103045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008910 :DIS : CHARGE DISTANCE ( 0.0012908 for atom 1 spin 1) 0.0010909 :BIG check (qbig,qrms,qtot) 0.430D-03 0.784D-03 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0001398 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002789 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9913 Expected 0.0528 Next 0.0305 All 0.9900 :INFO : Bounds 0.366D-01 0.200D+00 0.328D+01 0.366D-01 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.991 PRED 0.053 NEXT 0.030 :INFO : DMIXM and Projections 0.366D-01 0.305D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.126D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.618D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.748 0.000 0.000 -47.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.748000000 partial forces ------- FeTe.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.25057 *10**21 V / m**2 V20 TOT/SRF= -0.21700 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12529 0.00000 0.00000 0.12529 0.00000 0.00000 0.00000 0.12529 0.00000 0.00000 0.12529 0.00000 0.00000 0.00000 -0.25057 0.00000 0.00000 -0.25057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39875 *10**21 V / m**2 V20 TOT/SRF= -7.27353 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19938 0.00000 0.00000 4.19938 0.00000 0.00000 0.00000 4.19938 0.00000 0.00000 4.19938 0.00000 0.00000 0.00000 -8.39875 0.00000 0.00000 -8.39875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.874 0.000 0.000 811.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395697E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395697E-03 :DEN : DENSITY INTEGRALS = -12809.040572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48926 -0.73370 v5,v5c,v5x 0.12995 0.64136 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70155 v5,v5c,v5x 0.01100 0.71255 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289014 -3.5289014 -3.5216721 -3.5216721 -3.5205991 :EIG00006: -3.5189989 -2.2574937 -2.2574683 -2.2562517 -2.2561624 :EIG00011: -2.2560129 -2.2560129 -2.2557685 -2.2557685 -2.2546630 :EIG00016: -2.2546211 -0.4890962 -0.3860770 0.0059698 0.1521295 :EIG00021: 0.1873264 0.1873264 0.2046869 0.2762626 0.2762626 :EIG00026: 0.2853095 0.3166882 0.3710208 0.3892870 0.3892870 :EIG00031: 0.4146639 0.4577486 0.5912590 0.5912590 0.6901723 :EIG00036: 0.7932557 0.7965880 0.8608327 0.8608327 0.8678283 :EIG00041: 1.1333952 1.1475708 1.1559465 1.3369476 1.3369476 :EIG00046: 1.3716649 1.4052920 1.4335936 1.4335936 1.4612122 :EIG00051: 1.5464740 1.5464740 1.6408695 1.6982174 1.7050252 :EIG00056: 1.7050252 1.7075965 1.7299130 1.7629193 1.8655525 :EIG00061: 1.9272551 1.9272551 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155731 0.210371 2.00000000 :BAN00023: 23 0.181234 0.225067 2.00000000 :BAN00024: 24 0.209370 0.291162 2.00000000 :BAN00025: 25 0.238765 0.291162 2.00000000 :BAN00026: 26 0.239364 0.321993 2.00000000 :BAN00027: 27 0.264646 0.329191 2.00000000 :BAN00028: 28 0.273016 0.371030 1.96194346 :BAN00029: 29 0.314235 0.400314 1.89133539 :BAN00030: 30 0.315226 0.413577 1.81862175 :BAN00031: 31 0.345797 0.471230 0.21254365 :BAN00032: 32 0.346363 0.484630 0.11555575 :BAN00033: 33 0.420384 0.591259 0.00000000 :BAN00034: 34 0.420500 0.591259 0.00000000 :BAN00035: 35 0.678222 0.857381 0.00000000 :BAN00036: 36 0.679557 0.877192 0.00000000 :BAN00037: 37 0.699343 0.914559 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2611 0.0328 2.1655 4.3544 0.0000 1.3577 1.1902 1.3009 2.4123 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2013 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.403340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7556 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7411 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.494354 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093594697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421059125 Ry :2S 001: 2S -59.345718969 Ry :2PP001: 2P* -51.047812805 Ry :2P 001: 2P -50.130401382 Ry :3S 001: 3S -6.017319139 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.610 0.000 0.000 -859.610 :1S 002: 1S -2322.267954863 Ry :2S 002: 2S -355.324218644 Ry :2PP002: 2P* -332.849362047 Ry :2P 002: 2P -312.674423154 Ry :3S 002: 3S -70.068488160 Ry :3PP002: 3P* -60.830628337 Ry :3P 002: 3P -57.070321024 Ry :3DD002: 3D* -40.782186501 Ry :3D 002: 3D -39.995904286 Ry :4S 002: 4S -11.267916695 Ry :4PP002: 4P* -8.094156051 Ry :4P 002: 4P -7.380719309 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856385 0.000000 14883.099516 14888.955902 :RTO002: 2 114.698621 0.000000 226135.404897 226250.103519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008149 :DIS : CHARGE DISTANCE ( 0.0011688 for atom 1 spin 1) 0.0009918 :BIG check (qbig,qrms,qtot) 0.390D-03 0.712D-03 0.992D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37683 DISTAN 0.0001290 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002548 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9183 Expected 0.0305 Next 0.0319 All 0.9142 :INFO : Bounds 0.400D-01 0.200D+00 0.314D+01 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 0.918 PRED 0.030 NEXT 0.032 :INFO : DMIXM and Projections 0.400D-01 0.319D-01 :DIRP : |BROYD|= 0.601D-04 |PRATT|= 0.125D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.618D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.736 0.000 0.000 -47.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.736000000 partial forces ------- FeTe.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.25227 *10**21 V / m**2 V20 TOT/SRF= -0.21848 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12614 0.00000 0.00000 0.12614 0.00000 0.00000 0.00000 0.12614 0.00000 0.00000 0.12614 0.00000 0.00000 0.00000 -0.25227 0.00000 0.00000 -0.25227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.40031 *10**21 V / m**2 V20 TOT/SRF= -7.27488 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20016 0.00000 0.00000 4.20016 0.00000 0.00000 0.00000 4.20016 0.00000 0.00000 4.20016 0.00000 0.00000 0.00000 -8.40031 0.00000 0.00000 -8.40031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.874 0.000 0.000 811.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395747E-03 :DEN : DENSITY INTEGRALS = -12809.040375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48926 -0.73370 v5,v5c,v5x 0.12994 0.64136 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70155 v5,v5c,v5x 0.01100 0.71255 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288992 -3.5288992 -3.5216699 -3.5216699 -3.5205877 :EIG00006: -3.5189876 -2.2574971 -2.2574718 -2.2562552 -2.2561660 :EIG00011: -2.2560159 -2.2560159 -2.2557715 -2.2557715 -2.2546659 :EIG00016: -2.2546239 -0.4890967 -0.3860778 0.0059705 0.1521310 :EIG00021: 0.1873315 0.1873315 0.2046893 0.2762656 0.2762656 :EIG00026: 0.2853162 0.3166963 0.3710221 0.3892909 0.3892909 :EIG00031: 0.4146656 0.4577473 0.5912597 0.5912597 0.6901727 :EIG00036: 0.7932553 0.7965900 0.8608332 0.8608332 0.8678299 :EIG00041: 1.1333955 1.1475703 1.1559469 1.3369494 1.3369494 :EIG00046: 1.3716633 1.4052909 1.4335922 1.4335922 1.4612131 :EIG00051: 1.5464734 1.5464734 1.6408671 1.6982171 1.7050249 :EIG00056: 1.7050249 1.7075979 1.7299128 1.7629182 1.8655527 :EIG00061: 1.9272559 1.9272559 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155732 0.210371 2.00000000 :BAN00023: 23 0.181236 0.225067 2.00000000 :BAN00024: 24 0.209371 0.291166 2.00000000 :BAN00025: 25 0.238770 0.291166 2.00000000 :BAN00026: 26 0.239369 0.322001 2.00000000 :BAN00027: 27 0.264650 0.329196 2.00000000 :BAN00028: 28 0.273021 0.371031 1.96194572 :BAN00029: 29 0.314241 0.400317 1.89135882 :BAN00030: 30 0.315230 0.413580 1.81861084 :BAN00031: 31 0.345805 0.471232 0.21252707 :BAN00032: 32 0.346370 0.484631 0.11555754 :BAN00033: 33 0.420388 0.591260 0.00000000 :BAN00034: 34 0.420505 0.591260 0.00000000 :BAN00035: 35 0.678223 0.857381 0.00000000 :BAN00036: 36 0.679558 0.877192 0.00000000 :BAN00037: 37 0.699344 0.914561 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2610 0.0328 2.1655 4.3544 0.0000 1.3577 1.1902 1.3009 2.4122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1816 6.2013 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.400701 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1498 1.7411 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.493867 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093519890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421058318 Ry :2S 001: 2S -59.345717402 Ry :2PP001: 2P* -51.047811397 Ry :2P 001: 2P -50.130399959 Ry :3S 001: 3S -6.017314023 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.624 0.000 0.000 -859.624 :1S 002: 1S -2322.267960812 Ry :2S 002: 2S -355.324223813 Ry :2PP002: 2P* -332.849367365 Ry :2P 002: 2P -312.674428427 Ry :3S 002: 3S -70.068492227 Ry :3PP002: 3P* -60.830632450 Ry :3P 002: 3P -57.070325095 Ry :3DD002: 3D* -40.782190690 Ry :3D 002: 3D -39.995908460 Ry :4S 002: 4S -11.267919995 Ry :4PP002: 4P* -8.094159332 Ry :4P 002: 4P -7.380722571 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856335 0.000000 14883.099583 14888.955917 :RTO002: 2 114.698698 0.000000 226135.404938 226250.103636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007900 :DIS : CHARGE DISTANCE ( 0.0011332 for atom 1 spin 1) 0.0009616 :BIG check (qbig,qrms,qtot) 0.378D-03 0.691D-03 0.962D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0001250 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002473 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.9697 Expected 0.0319 Next 0.0257 All 0.9703 :INFO : Bounds 0.413D-01 0.200D+00 0.389D+01 0.413D-01 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 0.970 PRED 0.032 NEXT 0.026 :INFO : DMIXM and Projections 0.413D-01 0.257D-01 :DIRP : |BROYD|= 0.658D-03 |PRATT|= 0.123D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.268D-02 |PRATT|= 0.617D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266823 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.750 0.000 0.000 -47.750 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.750000000 partial forces ------- FeTe.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40846E+00 :EFG001: EFG = -0.27267 *10**21 V / m**2 V20 TOT/SRF= -0.23614 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13634 0.00000 0.00000 0.13634 0.00000 0.00000 0.00000 0.13634 0.00000 0.00000 0.13634 0.00000 0.00000 0.00000 -0.27267 0.00000 0.00000 -0.27267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41605 *10**21 V / m**2 V20 TOT/SRF= -7.28852 0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20803 0.00000 0.00000 4.20803 0.00000 0.00000 0.00000 4.20803 0.00000 0.00000 4.20803 0.00000 0.00000 0.00000 -8.41605 0.00000 0.00000 -8.41605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.680 0.000 0.000 811.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396366E-03 :DEN : DENSITY INTEGRALS = -12809.038008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48921 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22292 -0.48921 -0.73370 v5,v5c,v5x 0.12988 0.64128 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70153 v5,v5c,v5x 0.01101 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288770 -3.5288770 -3.5216477 -3.5216477 -3.5204593 :EIG00006: -3.5188590 -2.2575361 -2.2575108 -2.2562954 -2.2562062 :EIG00011: -2.2560508 -2.2560508 -2.2558064 -2.2558064 -2.2546997 :EIG00016: -2.2546577 -0.4891015 -0.3860859 0.0059773 0.1521460 :EIG00021: 0.1873885 0.1873885 0.2047143 0.2763000 0.2763000 :EIG00026: 0.2853919 0.3167880 0.3710351 0.3893348 0.3893348 :EIG00031: 0.4146825 0.4577321 0.5912674 0.5912674 0.6901773 :EIG00036: 0.7932505 0.7966135 0.8608381 0.8608381 0.8678497 :EIG00041: 1.1333986 1.1475650 1.1559500 1.3369693 1.3369693 :EIG00046: 1.3716444 1.4052774 1.4335758 1.4335758 1.4612242 :EIG00051: 1.5464665 1.5464665 1.6408425 1.6982147 1.7050210 :EIG00056: 1.7050210 1.7076140 1.7299094 1.7629076 1.8655551 :EIG00061: 1.9272641 1.9272641 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155739 0.210379 2.00000000 :BAN00023: 23 0.181262 0.225071 2.00000000 :BAN00024: 24 0.209385 0.291216 2.00000000 :BAN00025: 25 0.238826 0.291216 2.00000000 :BAN00026: 26 0.239426 0.322090 2.00000000 :BAN00027: 27 0.264691 0.329242 2.00000000 :BAN00028: 28 0.273083 0.371044 1.96196982 :BAN00029: 29 0.314304 0.400357 1.89164061 :BAN00030: 30 0.315278 0.413617 1.81848478 :BAN00031: 31 0.345886 0.471255 0.21232891 :BAN00032: 32 0.346451 0.484650 0.11557587 :BAN00033: 33 0.420437 0.591267 0.00000000 :BAN00034: 34 0.420554 0.591267 0.00000000 :BAN00035: 35 0.678229 0.857380 0.00000000 :BAN00036: 36 0.679563 0.877193 0.00000000 :BAN00037: 37 0.699348 0.914574 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86519 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2606 0.0328 2.1655 4.3543 0.0000 1.3575 1.1905 1.3011 2.4117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4577 0.1816 6.2009 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.370098 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7559 9.9766 0.0152 0.6054 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1498 1.7414 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.488790 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092734857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421054431 Ry :2S 001: 2S -59.345703784 Ry :2PP001: 2P* -51.047799772 Ry :2P 001: 2P -50.130388147 Ry :3S 001: 3S -6.017257976 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.651 0.000 0.000 -859.651 :1S 002: 1S -2322.268025552 Ry :2S 002: 2S -355.324280715 Ry :2PP002: 2P* -332.849425735 Ry :2P 002: 2P -312.674486354 Ry :3S 002: 3S -70.068538421 Ry :3PP002: 3P* -60.830679098 Ry :3P 002: 3P -57.070371331 Ry :3DD002: 3D* -40.782238052 Ry :3D 002: 3D -39.995955673 Ry :4S 002: 4S -11.267958428 Ry :4PP002: 4P* -8.094197536 Ry :4P 002: 4P -7.380760556 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855759 0.000000 14883.100433 14888.956193 :RTO002: 2 114.699586 0.000000 226135.405289 226250.104875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005085 :DIS : CHARGE DISTANCE ( 0.0007361 for atom 1 spin 1) 0.0006223 :BIG check (qbig,qrms,qtot) 0.245D-03 0.447D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37675 DISTAN 0.0000800 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001613 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.6464 Expected 0.0257 Next 0.0831 All 0.6518 :INFO : Bounds 0.633D-01 0.200D+00 0.120D+01 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 0.646 PRED 0.026 NEXT 0.083 :INFO : DMIXM and Projections 0.633D-01 0.831D-01 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.134D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.498D-02 |PRATT|= 0.620D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.971 0.000 0.000 -47.971 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.971 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.971000000 partial forces ------- FeTe.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.31069 *10**21 V / m**2 V20 TOT/SRF= -0.26907 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15535 0.00000 0.00000 0.15535 0.00000 0.00000 0.00000 0.15535 0.00000 0.00000 0.15535 0.00000 0.00000 0.00000 -0.31069 0.00000 0.00000 -0.31069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.44318 *10**21 V / m**2 V20 TOT/SRF= -7.31201 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22159 0.00000 0.00000 4.22159 0.00000 0.00000 0.00000 4.22159 0.00000 0.00000 4.22159 0.00000 0.00000 0.00000 -8.44318 0.00000 0.00000 -8.44318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.172 0.000 0.000 811.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397370E-03 :DEN : DENSITY INTEGRALS = -12809.033947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12978 0.64114 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70149 v5,v5c,v5x 0.01101 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288347 -3.5288347 -3.5216053 -3.5216053 -3.5202183 :EIG00006: -3.5186177 -2.2576077 -2.2575824 -2.2563691 -2.2562799 :EIG00011: -2.2561157 -2.2561157 -2.2558713 -2.2558713 -2.2547629 :EIG00016: -2.2547209 -0.4891106 -0.3861008 0.0059885 0.1521725 :EIG00021: 0.1874946 0.1874946 0.2047598 0.2763643 0.2763643 :EIG00026: 0.2855337 0.3169598 0.3710591 0.3894171 0.3894171 :EIG00031: 0.4147139 0.4577041 0.5912834 0.5912834 0.6901859 :EIG00036: 0.7932429 0.7966578 0.8608459 0.8608459 0.8678878 :EIG00041: 1.1334056 1.1475553 1.1559552 1.3370054 1.3370054 :EIG00046: 1.3716080 1.4052530 1.4335462 1.4335462 1.4612442 :EIG00051: 1.5464540 1.5464540 1.6408013 1.6982113 1.7050147 :EIG00056: 1.7050147 1.7076436 1.7299030 1.7628906 1.8655588 :EIG00061: 1.9272786 1.9272786 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155751 0.210393 2.00000000 :BAN00023: 23 0.181311 0.225080 2.00000000 :BAN00024: 24 0.209411 0.291310 2.00000000 :BAN00025: 25 0.238931 0.291310 2.00000000 :BAN00026: 26 0.239530 0.322256 2.00000000 :BAN00027: 27 0.264766 0.329330 2.00000000 :BAN00028: 28 0.273198 0.371068 1.96201474 :BAN00029: 29 0.314422 0.400431 1.89217233 :BAN00030: 30 0.315366 0.413687 1.81824999 :BAN00031: 31 0.346038 0.471299 0.21195198 :BAN00032: 32 0.346603 0.484685 0.11561096 :BAN00033: 33 0.420529 0.591283 0.00000000 :BAN00034: 34 0.420645 0.591283 0.00000000 :BAN00035: 35 0.678242 0.857377 0.00000000 :BAN00036: 36 0.679575 0.877194 0.00000000 :BAN00037: 37 0.699356 0.914598 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5197 6.2599 0.0328 2.1654 4.3543 0.0000 1.3570 1.1909 1.3013 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4577 0.1817 6.2002 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.312755 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1499 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.479877 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091248898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8507092451 = 26.1699478925 sum_i Sigma_oo(i)*n(i)/2= 81.8882593959 *n/2= 81.8770863519 :EORB -0.738863871486 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421041550 Ry :2S 001: 2S -59.345672492 Ry :2PP001: 2P* -51.047772132 Ry :2P 001: 2P -50.130360165 Ry :3S 001: 3S -6.017152019 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.567 0.000 0.000 -859.567 :1S 002: 1S -2322.268139242 Ry :2S 002: 2S -355.324381639 Ry :2PP002: 2P* -332.849529017 Ry :2P 002: 2P -312.674588922 Ry :3S 002: 3S -70.068622401 Ry :3PP002: 3P* -60.830763800 Ry :3P 002: 3P -57.070455376 Ry :3DD002: 3D* -40.782323863 Ry :3D 002: 3D -39.996041248 Ry :4S 002: 4S -11.268029585 Ry :4PP002: 4P* -8.094268264 Ry :4P 002: 4P -7.380830890 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854717 0.000000 14883.101937 14888.956654 :RTO002: 2 114.701267 0.000000 226135.405870 226250.107137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0000584 for atom 1 spin 1) 0.0000409 :BIG check (qbig,qrms,qtot) 0.195D-04 0.315D-04 0.409D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0000162 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.1505 Expected 0.0831 Next 0.9901 All 0.0755 :INFO : Bounds 0.127D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.151 PRED 0.083 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.417D-04 |PRATT|= 0.396D-04 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.882D-04 |PRATT|= 0.744D-04 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.395 0.000 0.000 -48.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.395000000 partial forces ------- FeTe.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30990 *10**21 V / m**2 V20 TOT/SRF= -0.26838 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 0.15495 0.00000 0.00000 0.15495 0.00000 0.00000 0.00000 -0.30990 0.00000 0.00000 -0.30990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.44215 *10**21 V / m**2 V20 TOT/SRF= -7.31112 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22108 0.00000 0.00000 4.22108 0.00000 0.00000 0.00000 4.22108 0.00000 0.00000 4.22108 0.00000 0.00000 0.00000 -8.44215 0.00000 0.00000 -8.44215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.812 0.000 0.000 810.812 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397246E-03 :DEN : DENSITY INTEGRALS = -12809.034090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12978 0.64114 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70149 v5,v5c,v5x 0.01101 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288327 -3.5288327 -3.5216032 -3.5216032 -3.5202147 :EIG00006: -3.5186142 -2.2576081 -2.2575828 -2.2563694 -2.2562802 :EIG00011: -2.2561169 -2.2561169 -2.2558725 -2.2558725 -2.2547643 :EIG00016: -2.2547223 -0.4891104 -0.3861006 0.0059878 0.1521733 :EIG00021: 0.1874967 0.1874967 0.2047614 0.2763658 0.2763658 :EIG00026: 0.2855359 0.3169628 0.3710608 0.3894187 0.3894187 :EIG00031: 0.4147158 0.4577030 0.5912843 0.5912843 0.6901866 :EIG00036: 0.7932439 0.7966588 0.8608457 0.8608457 0.8678896 :EIG00041: 1.1334060 1.1475549 1.1559547 1.3370062 1.3370062 :EIG00046: 1.3716060 1.4052528 1.4335458 1.4335458 1.4612450 :EIG00051: 1.5464537 1.5464537 1.6408027 1.6982117 1.7050150 :EIG00056: 1.7050150 1.7076447 1.7299028 1.7628920 1.8655585 :EIG00061: 1.9272785 1.9272785 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155751 0.210393 2.00000000 :BAN00023: 23 0.181312 0.225081 2.00000000 :BAN00024: 24 0.209411 0.291312 2.00000000 :BAN00025: 25 0.238933 0.291312 2.00000000 :BAN00026: 26 0.239532 0.322259 2.00000000 :BAN00027: 27 0.264768 0.329331 2.00000000 :BAN00028: 28 0.273201 0.371070 1.96201664 :BAN00029: 29 0.314424 0.400432 1.89217290 :BAN00030: 30 0.315368 0.413689 1.81824716 :BAN00031: 31 0.346041 0.471300 0.21194998 :BAN00032: 32 0.346605 0.484686 0.11561332 :BAN00033: 33 0.420531 0.591284 0.00000000 :BAN00034: 34 0.420647 0.591284 0.00000000 :BAN00035: 35 0.678243 0.857377 0.00000000 :BAN00036: 36 0.679576 0.877194 0.00000000 :BAN00037: 37 0.699356 0.914599 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1904 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.361957 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7581 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.502142 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085467460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421040356 Ry :2S 001: 2S -59.345670164 Ry :2PP001: 2P* -51.047769905 Ry :2P 001: 2P -50.130357928 Ry :3S 001: 3S -6.017149431 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.261 0.000 0.000 -859.261 :1S 002: 1S -2322.268135433 Ry :2S 002: 2S -355.324379273 Ry :2PP002: 2P* -332.849526355 Ry :2P 002: 2P -312.674586348 Ry :3S 002: 3S -70.068622333 Ry :3PP002: 3P* -60.830763637 Ry :3P 002: 3P -57.070455294 Ry :3DD002: 3D* -40.782323533 Ry :3D 002: 3D -39.996040949 Ry :4S 002: 4S -11.268030583 Ry :4PP002: 4P* -8.094269246 Ry :4P 002: 4P -7.380831869 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857562 0.000000 14883.101916 14888.959478 :RTO002: 2 114.715565 0.000000 226135.405845 226250.121410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2681207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017598 :DIS : CHARGE DISTANCE ( 0.0023342 for atom 1 spin 1) 0.0020470 :BIG check (qbig,qrms,qtot) 0.778D-03 0.146D-02 0.205D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0002369 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003745 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 27.2183 Expected 0.9901 Next 0.0322 All 31.1499 :INFO : Bounds 0.505D-01 0.200D+00 0.311D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 27.218 PRED 0.990 NEXT 0.032 :INFO : DMIXM and Projections 0.505D-01 0.322D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.288D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.759D-04 |PRATT|= 0.116D-02 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.449 0.000 0.000 -48.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.449000000 partial forces ------- FeTe.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40857E+00 :EFG001: EFG = -0.31011 *10**21 V / m**2 V20 TOT/SRF= -0.26856 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15505 0.00000 0.00000 0.15505 0.00000 0.00000 0.00000 0.15505 0.00000 0.00000 0.15505 0.00000 0.00000 0.00000 -0.31011 0.00000 0.00000 -0.31011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.44228 *10**21 V / m**2 V20 TOT/SRF= -7.31123 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22114 0.00000 0.00000 4.22114 0.00000 0.00000 0.00000 4.22114 0.00000 0.00000 4.22114 0.00000 0.00000 0.00000 -8.44228 0.00000 0.00000 -8.44228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.081 0.000 0.000 811.081 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397323E-03 :DEN : DENSITY INTEGRALS = -12809.034045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22285 -0.48914 -0.73370 v5,v5c,v5x 0.12978 0.64115 -0.51136 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70149 v5,v5c,v5x 0.01101 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288346 -3.5288346 -3.5216051 -3.5216051 -3.5202195 :EIG00006: -3.5186190 -2.2576071 -2.2575818 -2.2563685 -2.2562793 :EIG00011: -2.2561157 -2.2561157 -2.2558713 -2.2558713 -2.2547629 :EIG00016: -2.2547210 -0.4891105 -0.3861007 0.0059880 0.1521722 :EIG00021: 0.1874941 0.1874941 0.2047597 0.2763641 0.2763641 :EIG00026: 0.2855330 0.3169590 0.3710592 0.3894168 0.3894168 :EIG00031: 0.4147141 0.4577041 0.5912836 0.5912836 0.6901860 :EIG00036: 0.7932433 0.7966577 0.8608456 0.8608456 0.8678881 :EIG00041: 1.1334058 1.1475553 1.1559549 1.3370051 1.3370051 :EIG00046: 1.3716075 1.4052532 1.4335464 1.4335464 1.4612442 :EIG00051: 1.5464541 1.5464541 1.6408028 1.6982116 1.7050149 :EIG00056: 1.7050149 1.7076436 1.7299029 1.7628916 1.8655586 :EIG00061: 1.9272783 1.9272783 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155751 0.210393 2.00000000 :BAN00023: 23 0.181311 0.225080 2.00000000 :BAN00024: 24 0.209410 0.291310 2.00000000 :BAN00025: 25 0.238930 0.291310 2.00000000 :BAN00026: 26 0.239530 0.322255 2.00000000 :BAN00027: 27 0.264766 0.329329 2.00000000 :BAN00028: 28 0.273198 0.371069 1.96201473 :BAN00029: 29 0.314421 0.400431 1.89216835 :BAN00030: 30 0.315366 0.413687 1.81825135 :BAN00031: 31 0.346037 0.471299 0.21195419 :BAN00032: 32 0.346602 0.484685 0.11561138 :BAN00033: 33 0.420529 0.591284 0.00000000 :BAN00034: 34 0.420645 0.591284 0.00000000 :BAN00035: 35 0.678242 0.857377 0.00000000 :BAN00036: 36 0.679576 0.877194 0.00000000 :BAN00037: 37 0.699356 0.914598 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1904 1.2994 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362795 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7581 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.502061 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085520021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421041314 Ry :2S 001: 2S -59.345672029 Ry :2PP001: 2P* -51.047771669 Ry :2P 001: 2P -50.130359701 Ry :3S 001: 3S -6.017152284 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.481 0.000 0.000 -859.481 :1S 002: 1S -2322.268136069 Ry :2S 002: 2S -355.324379302 Ry :2PP002: 2P* -332.849526509 Ry :2P 002: 2P -312.674586466 Ry :3S 002: 3S -70.068621408 Ry :3PP002: 3P* -60.830762751 Ry :3P 002: 3P -57.070454376 Ry :3DD002: 3D* -40.782322716 Ry :3D 002: 3D -39.996040119 Ry :4S 002: 4S -11.268029329 Ry :4PP002: 4P* -8.094268008 Ry :4P 002: 4P -7.380830641 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857583 0.000000 14883.101917 14888.959500 :RTO002: 2 114.715556 0.000000 226135.405845 226250.121401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2681409 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0268992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017507 :DIS : CHARGE DISTANCE ( 0.0023190 for atom 1 spin 1) 0.0020348 :BIG check (qbig,qrms,qtot) 0.773D-03 0.145D-02 0.203D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0002359 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003720 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9946 Expected 0.0322 Next 0.0194 All 0.9934 :INFO : Bounds 0.508D-01 0.200D+00 0.516D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 0.995 PRED 0.032 NEXT 0.019 :INFO : DMIXM and Projections 0.508D-01 0.194D-01 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.286D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.397D-03 |PRATT|= 0.116D-02 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.400 0.000 0.000 -48.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.400000000 partial forces ------- FeTe.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30424 *10**21 V / m**2 V20 TOT/SRF= -0.26348 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15212 0.00000 0.00000 0.15212 0.00000 0.00000 0.00000 0.15212 0.00000 0.00000 0.15212 0.00000 0.00000 0.00000 -0.30424 0.00000 0.00000 -0.30424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43696 *10**21 V / m**2 V20 TOT/SRF= -7.30662 0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21848 0.00000 0.00000 4.21848 0.00000 0.00000 0.00000 4.21848 0.00000 0.00000 4.21848 0.00000 0.00000 0.00000 -8.43696 0.00000 0.00000 -8.43696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.084 0.000 0.000 809.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396604E-03 :DEN : DENSITY INTEGRALS = -12809.034680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70150 v5,v5c,v5x 0.01100 0.71251 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288269 -3.5288269 -3.5215974 -3.5215974 -3.5202117 :EIG00006: -3.5186111 -2.2576071 -2.2575818 -2.2563683 -2.2562791 :EIG00011: -2.2561194 -2.2561194 -2.2558750 -2.2558750 -2.2547680 :EIG00016: -2.2547260 -0.4891091 -0.3860985 0.0059846 0.1521758 :EIG00021: 0.1875010 0.1875010 0.2047664 0.2763692 0.2763692 :EIG00026: 0.2855381 0.3169673 0.3710665 0.3894217 0.3894217 :EIG00031: 0.4147218 0.4576987 0.5912867 0.5912867 0.6901897 :EIG00036: 0.7932485 0.7966609 0.8608445 0.8608445 0.8678952 :EIG00041: 1.1334070 1.1475534 1.1559523 1.3370088 1.3370088 :EIG00046: 1.3715988 1.4052524 1.4335450 1.4335450 1.4612479 :EIG00051: 1.5464527 1.5464527 1.6408086 1.6982126 1.7050161 :EIG00056: 1.7050161 1.7076487 1.7299021 1.7628980 1.8655569 :EIG00061: 1.9272773 1.9272773 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155749 0.210391 2.00000000 :BAN00023: 23 0.181315 0.225085 2.00000000 :BAN00024: 24 0.209409 0.291316 2.00000000 :BAN00025: 25 0.238937 0.291316 2.00000000 :BAN00026: 26 0.239536 0.322263 2.00000000 :BAN00027: 27 0.264772 0.329332 2.00000000 :BAN00028: 28 0.273205 0.371076 1.96202288 :BAN00029: 29 0.314428 0.400435 1.89215137 :BAN00030: 30 0.315373 0.413692 1.81824497 :BAN00031: 31 0.346045 0.471301 0.21195989 :BAN00032: 32 0.346610 0.484687 0.11562088 :BAN00033: 33 0.420534 0.591287 0.00000000 :BAN00034: 34 0.420650 0.591287 0.00000000 :BAN00035: 35 0.678245 0.857376 0.00000000 :BAN00036: 36 0.679579 0.877193 0.00000000 :BAN00037: 37 0.699355 0.914602 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1903 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3017 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362590 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7581 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.504058 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085359790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421040965 Ry :2S 001: 2S -59.345665672 Ry :2PP001: 2P* -51.047765847 Ry :2P 001: 2P -50.130353830 Ry :3S 001: 3S -6.017144409 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.796 0.000 0.000 -857.796 :1S 002: 1S -2322.268115864 Ry :2S 002: 2S -355.324366213 Ry :2PP002: 2P* -332.849511982 Ry :2P 002: 2P -312.674572366 Ry :3S 002: 3S -70.068619365 Ry :3PP002: 3P* -60.830760253 Ry :3P 002: 3P -57.070452266 Ry :3DD002: 3D* -40.782319428 Ry :3D 002: 3D -39.996036978 Ry :4S 002: 4S -11.268032233 Ry :4PP002: 4P* -8.094270819 Ry :4P 002: 4P -7.380833429 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857539 0.000000 14883.101808 14888.959347 :RTO002: 2 114.715489 0.000000 226135.405724 226250.121213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4042076 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017620 :DIS : CHARGE DISTANCE ( 0.0023491 for atom 1 spin 1) 0.0020555 :BIG check (qbig,qrms,qtot) 0.783D-03 0.147D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37672 DISTAN 0.0002359 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003774 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0073 Expected 0.0194 Next 0.0116 All 1.0137 :INFO : Bounds 0.501D-01 0.200D+00 0.865D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 1.007 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.501D-01 0.116D-01 :DIRP : |BROYD|= 0.679D-04 |PRATT|= 0.280D-03 ANGLE= 80.3 DEGREES :DIRB : |BROYD|= 0.144D-03 |PRATT|= 0.116D-02 ANGLE= 89.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.712 0.000 0.000 -48.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.712000000 partial forces ------- FeTe.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30240 *10**21 V / m**2 V20 TOT/SRF= -0.26188 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15120 0.00000 0.00000 0.15120 0.00000 0.00000 0.00000 0.15120 0.00000 0.00000 0.15120 0.00000 0.00000 0.00000 -0.30240 0.00000 0.00000 -0.30240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43482 *10**21 V / m**2 V20 TOT/SRF= -7.30477 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21741 0.00000 0.00000 4.21741 0.00000 0.00000 0.00000 4.21741 0.00000 0.00000 4.21741 0.00000 0.00000 0.00000 -8.43482 0.00000 0.00000 -8.43482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.593 0.000 0.000 808.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396373E-03 :DEN : DENSITY INTEGRALS = -12809.034622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70150 v5,v5c,v5x 0.01100 0.71251 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288277 -3.5288277 -3.5215982 -3.5215982 -3.5202128 :EIG00006: -3.5186122 -2.2576076 -2.2575823 -2.2563687 -2.2562796 :EIG00011: -2.2561213 -2.2561213 -2.2558769 -2.2558769 -2.2547703 :EIG00016: -2.2547284 -0.4891090 -0.3860983 0.0059831 0.1521752 :EIG00021: 0.1875012 0.1875012 0.2047663 0.2763694 0.2763694 :EIG00026: 0.2855374 0.3169673 0.3710658 0.3894215 0.3894215 :EIG00031: 0.4147213 0.4576971 0.5912867 0.5912867 0.6901904 :EIG00036: 0.7932493 0.7966612 0.8608439 0.8608439 0.8678971 :EIG00041: 1.1334071 1.1475528 1.1559510 1.3370094 1.3370094 :EIG00046: 1.3715959 1.4052520 1.4335445 1.4335445 1.4612486 :EIG00051: 1.5464521 1.5464521 1.6408115 1.6982128 1.7050163 :EIG00056: 1.7050163 1.7076495 1.7299012 1.7629006 1.8655561 :EIG00061: 1.9272765 1.9272765 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210389 2.00000000 :BAN00023: 23 0.181316 0.225086 2.00000000 :BAN00024: 24 0.209408 0.291316 2.00000000 :BAN00025: 25 0.238936 0.291316 2.00000000 :BAN00026: 26 0.239536 0.322263 2.00000000 :BAN00027: 27 0.264772 0.329331 2.00000000 :BAN00028: 28 0.273204 0.371075 1.96202321 :BAN00029: 29 0.314428 0.400435 1.89215318 :BAN00030: 30 0.315372 0.413692 1.81824349 :BAN00031: 31 0.346045 0.471301 0.21195900 :BAN00032: 32 0.346609 0.484686 0.11562111 :BAN00033: 33 0.420533 0.591287 0.00000000 :BAN00034: 34 0.420650 0.591287 0.00000000 :BAN00035: 35 0.678245 0.857375 0.00000000 :BAN00036: 36 0.679579 0.877193 0.00000000 :BAN00037: 37 0.699354 0.914602 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1903 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362657 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.504820 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085404630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421047929 Ry :2S 001: 2S -59.345669918 Ry :2PP001: 2P* -51.047770409 Ry :2P 001: 2P -50.130358362 Ry :3S 001: 3S -6.017145425 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.367 0.000 0.000 -857.367 :1S 002: 1S -2322.268109260 Ry :2S 002: 2S -355.324362069 Ry :2PP002: 2P* -332.849507335 Ry :2P 002: 2P -312.674567868 Ry :3S 002: 3S -70.068619143 Ry :3PP002: 3P* -60.830759870 Ry :3P 002: 3P -57.070452021 Ry :3DD002: 3D* -40.782318760 Ry :3D 002: 3D -39.996036362 Ry :4S 002: 4S -11.268033828 Ry :4PP002: 4P* -8.094272381 Ry :4P 002: 4P -7.380834983 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857527 0.000000 14883.101846 14888.959372 :RTO002: 2 114.715501 0.000000 226135.405685 226250.121186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4042034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017613 :DIS : CHARGE DISTANCE ( 0.0023499 for atom 1 spin 1) 0.0020556 :BIG check (qbig,qrms,qtot) 0.783D-03 0.147D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0002357 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003771 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9992 Expected 0.0116 Next 0.0084 All 0.9991 :INFO : Bounds 0.502D-01 0.200D+00 0.119D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.762 RED 0.999 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.502D-01 0.844D-02 :DIRP : |BROYD|= 0.420D-04 |PRATT|= 0.277D-03 ANGLE= 96.3 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.116D-02 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.774 0.000 0.000 -48.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.774000000 partial forces ------- FeTe.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30129 *10**21 V / m**2 V20 TOT/SRF= -0.26092 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15064 0.00000 0.00000 0.15064 0.00000 0.00000 0.00000 0.15064 0.00000 0.00000 0.15064 0.00000 0.00000 0.00000 -0.30129 0.00000 0.00000 -0.30129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43450 *10**21 V / m**2 V20 TOT/SRF= -7.30449 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21725 0.00000 0.00000 4.21725 0.00000 0.00000 0.00000 4.21725 0.00000 0.00000 4.21725 0.00000 0.00000 0.00000 -8.43450 0.00000 0.00000 -8.43450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.402 0.000 0.000 808.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396189E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396189E-03 :DEN : DENSITY INTEGRALS = -12809.034406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288294 -3.5288294 -3.5215999 -3.5215999 -3.5202130 :EIG00006: -3.5186125 -2.2576087 -2.2575834 -2.2563697 -2.2562806 :EIG00011: -2.2561227 -2.2561227 -2.2558783 -2.2558783 -2.2547718 :EIG00016: -2.2547298 -0.4891091 -0.3860985 0.0059828 0.1521746 :EIG00021: 0.1875013 0.1875013 0.2047656 0.2763693 0.2763693 :EIG00026: 0.2855373 0.3169674 0.3710644 0.3894212 0.3894212 :EIG00031: 0.4147200 0.4576961 0.5912861 0.5912861 0.6901907 :EIG00036: 0.7932489 0.7966613 0.8608438 0.8608438 0.8678980 :EIG00041: 1.1334068 1.1475524 1.1559506 1.3370100 1.3370100 :EIG00046: 1.3715946 1.4052513 1.4335439 1.4335439 1.4612490 :EIG00051: 1.5464515 1.5464515 1.6408118 1.6982127 1.7050162 :EIG00056: 1.7050162 1.7076501 1.7299005 1.7629011 1.8655557 :EIG00061: 1.9272762 1.9272762 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210389 2.00000000 :BAN00023: 23 0.181316 0.225086 2.00000000 :BAN00024: 24 0.209407 0.291316 2.00000000 :BAN00025: 25 0.238936 0.291316 2.00000000 :BAN00026: 26 0.239535 0.322263 2.00000000 :BAN00027: 27 0.264772 0.329330 2.00000000 :BAN00028: 28 0.273204 0.371074 1.96202273 :BAN00029: 29 0.314427 0.400435 1.89216143 :BAN00030: 30 0.315372 0.413692 1.81824108 :BAN00031: 31 0.346044 0.471300 0.21195490 :BAN00032: 32 0.346609 0.484686 0.11561987 :BAN00033: 33 0.420532 0.591286 0.00000000 :BAN00034: 34 0.420649 0.591286 0.00000000 :BAN00035: 35 0.678245 0.857374 0.00000000 :BAN00036: 36 0.679579 0.877192 0.00000000 :BAN00037: 37 0.699354 0.914603 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1904 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362261 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.505036 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085451542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421055300 Ry :2S 001: 2S -59.345675237 Ry :2PP001: 2P* -51.047775997 Ry :2P 001: 2P -50.130363925 Ry :3S 001: 3S -6.017146828 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.187 0.000 0.000 -857.187 :1S 002: 1S -2322.268108293 Ry :2S 002: 2S -355.324361878 Ry :2PP002: 2P* -332.849506986 Ry :2P 002: 2P -312.674567566 Ry :3S 002: 3S -70.068620141 Ry :3PP002: 3P* -60.830760818 Ry :3P 002: 3P -57.070453010 Ry :3DD002: 3D* -40.782319625 Ry :3D 002: 3D -39.996037242 Ry :4S 002: 4S -11.268035226 Ry :4PP002: 4P* -8.094273750 Ry :4P 002: 4P -7.380836336 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857508 0.000000 14883.101895 14888.959403 :RTO002: 2 114.715511 0.000000 226135.405735 226250.121246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017620 :DIS : CHARGE DISTANCE ( 0.0023531 for atom 1 spin 1) 0.0020576 :BIG check (qbig,qrms,qtot) 0.784D-03 0.147D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37676 DISTAN 0.0002363 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003768 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0008 Expected 0.0084 Next 0.0082 All 0.9994 :INFO : Bounds 0.502D-01 0.200D+00 0.122D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 1.001 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.502D-01 0.822D-02 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.275D-03 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.480D-04 |PRATT|= 0.116D-02 ANGLE= 90.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.785 0.000 0.000 -48.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.785000000 partial forces ------- FeTe.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30163 *10**21 V / m**2 V20 TOT/SRF= -0.26122 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15081 0.00000 0.00000 0.15081 0.00000 0.00000 0.00000 0.15081 0.00000 0.00000 0.15081 0.00000 0.00000 0.00000 -0.30163 0.00000 0.00000 -0.30163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43377 *10**21 V / m**2 V20 TOT/SRF= -7.30386 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21688 0.00000 0.00000 4.21688 0.00000 0.00000 0.00000 4.21688 0.00000 0.00000 4.21688 0.00000 0.00000 0.00000 -8.43377 0.00000 0.00000 -8.43377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.390 0.000 0.000 808.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396253E-03 :DEN : DENSITY INTEGRALS = -12809.034445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288295 -3.5288295 -3.5216001 -3.5216001 -3.5202139 :EIG00006: -3.5186134 -2.2576084 -2.2575831 -2.2563695 -2.2562804 :EIG00011: -2.2561227 -2.2561227 -2.2558784 -2.2558784 -2.2547720 :EIG00016: -2.2547300 -0.4891091 -0.3860984 0.0059824 0.1521742 :EIG00021: 0.1875009 0.1875009 0.2047652 0.2763691 0.2763691 :EIG00026: 0.2855367 0.3169668 0.3710642 0.3894209 0.3894209 :EIG00031: 0.4147198 0.4576961 0.5912862 0.5912862 0.6901907 :EIG00036: 0.7932492 0.7966611 0.8608435 0.8608435 0.8678980 :EIG00041: 1.1334069 1.1475523 1.1559502 1.3370097 1.3370097 :EIG00046: 1.3715943 1.4052515 1.4335441 1.4335441 1.4612489 :EIG00051: 1.5464515 1.5464515 1.6408129 1.6982128 1.7050164 :EIG00056: 1.7050164 1.7076498 1.7299004 1.7629018 1.8655555 :EIG00061: 1.9272759 1.9272759 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155746 0.210388 2.00000000 :BAN00023: 23 0.181316 0.225086 2.00000000 :BAN00024: 24 0.209407 0.291316 2.00000000 :BAN00025: 25 0.238936 0.291316 2.00000000 :BAN00026: 26 0.239535 0.322262 2.00000000 :BAN00027: 27 0.264771 0.329330 2.00000000 :BAN00028: 28 0.273204 0.371073 1.96202248 :BAN00029: 29 0.314427 0.400435 1.89216032 :BAN00030: 30 0.315371 0.413692 1.81824186 :BAN00031: 31 0.346044 0.471300 0.21195543 :BAN00032: 32 0.346608 0.484686 0.11561991 :BAN00033: 33 0.420532 0.591286 0.00000000 :BAN00034: 34 0.420648 0.591286 0.00000000 :BAN00035: 35 0.678245 0.857374 0.00000000 :BAN00036: 36 0.679579 0.877192 0.00000000 :BAN00037: 37 0.699353 0.914602 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1904 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362469 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.505200 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085464139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421054968 Ry :2S 001: 2S -59.345675108 Ry :2PP001: 2P* -51.047775846 Ry :2P 001: 2P -50.130363776 Ry :3S 001: 3S -6.017147224 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.185 0.000 0.000 -857.185 :1S 002: 1S -2322.268106667 Ry :2S 002: 2S -355.324360644 Ry :2PP002: 2P* -332.849505669 Ry :2P 002: 2P -312.674566273 Ry :3S 002: 3S -70.068619617 Ry :3PP002: 3P* -60.830760266 Ry :3P 002: 3P -57.070452484 Ry :3DD002: 3D* -40.782319017 Ry :3D 002: 3D -39.996036644 Ry :4S 002: 4S -11.268035155 Ry :4PP002: 4P* -8.094273686 Ry :4P 002: 4P -7.380836280 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857516 0.000000 14883.101906 14888.959422 :RTO002: 2 114.715520 0.000000 226135.405681 226250.121201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017609 :DIS : CHARGE DISTANCE ( 0.0023494 for atom 1 spin 1) 0.0020551 :BIG check (qbig,qrms,qtot) 0.783D-03 0.147D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37675 DISTAN 0.0002358 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003764 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9985 Expected 0.0082 Next 0.0079 All 0.9989 :INFO : Bounds 0.503D-01 0.200D+00 0.127D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 0.999 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.503D-01 0.787D-02 :DIRP : |BROYD|= 0.447D-05 |PRATT|= 0.272D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.896D-05 |PRATT|= 0.115D-02 ANGLE= 105.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.795 0.000 0.000 -48.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.795000000 partial forces ------- FeTe.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30152 *10**21 V / m**2 V20 TOT/SRF= -0.26112 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15076 0.00000 0.00000 0.15076 0.00000 0.00000 0.00000 0.15076 0.00000 0.00000 0.15076 0.00000 0.00000 0.00000 -0.30152 0.00000 0.00000 -0.30152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43390 *10**21 V / m**2 V20 TOT/SRF= -7.30397 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21695 0.00000 0.00000 4.21695 0.00000 0.00000 0.00000 4.21695 0.00000 0.00000 4.21695 0.00000 0.00000 0.00000 -8.43390 0.00000 0.00000 -8.43390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.429 0.000 0.000 808.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396237E-03 :DEN : DENSITY INTEGRALS = -12809.034436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288294 -3.5288294 -3.5216000 -3.5216000 -3.5202138 :EIG00006: -3.5186133 -2.2576086 -2.2575832 -2.2563696 -2.2562805 :EIG00011: -2.2561228 -2.2561228 -2.2558784 -2.2558784 -2.2547720 :EIG00016: -2.2547301 -0.4891092 -0.3860985 0.0059825 0.1521743 :EIG00021: 0.1875009 0.1875009 0.2047654 0.2763691 0.2763691 :EIG00026: 0.2855368 0.3169668 0.3710643 0.3894209 0.3894209 :EIG00031: 0.4147199 0.4576962 0.5912862 0.5912862 0.6901906 :EIG00036: 0.7932492 0.7966611 0.8608436 0.8608436 0.8678979 :EIG00041: 1.1334070 1.1475524 1.1559503 1.3370097 1.3370097 :EIG00046: 1.3715944 1.4052514 1.4335441 1.4335441 1.4612488 :EIG00051: 1.5464516 1.5464516 1.6408129 1.6982128 1.7050163 :EIG00056: 1.7050163 1.7076498 1.7299004 1.7629018 1.8655556 :EIG00061: 1.9272760 1.9272760 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210388 2.00000000 :BAN00023: 23 0.181316 0.225086 2.00000000 :BAN00024: 24 0.209407 0.291316 2.00000000 :BAN00025: 25 0.238936 0.291316 2.00000000 :BAN00026: 26 0.239535 0.322262 2.00000000 :BAN00027: 27 0.264771 0.329330 2.00000000 :BAN00028: 28 0.273204 0.371074 1.96202254 :BAN00029: 29 0.314427 0.400435 1.89215988 :BAN00030: 30 0.315371 0.413692 1.81824187 :BAN00031: 31 0.346044 0.471300 0.21195571 :BAN00032: 32 0.346608 0.484686 0.11562001 :BAN00033: 33 0.420532 0.591286 0.00000000 :BAN00034: 34 0.420649 0.591286 0.00000000 :BAN00035: 35 0.678245 0.857374 0.00000000 :BAN00036: 36 0.679579 0.877192 0.00000000 :BAN00037: 37 0.699353 0.914602 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1904 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3016 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362474 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.505159 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085463760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421054884 Ry :2S 001: 2S -59.345674991 Ry :2PP001: 2P* -51.047775731 Ry :2P 001: 2P -50.130363661 Ry :3S 001: 3S -6.017147091 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.212 0.000 0.000 -857.212 :1S 002: 1S -2322.268106935 Ry :2S 002: 2S -355.324360868 Ry :2PP002: 2P* -332.849505902 Ry :2P 002: 2P -312.674566504 Ry :3S 002: 3S -70.068619765 Ry :3PP002: 3P* -60.830760416 Ry :3P 002: 3P -57.070452632 Ry :3DD002: 3D* -40.782319173 Ry :3D 002: 3D -39.996036800 Ry :4S 002: 4S -11.268035260 Ry :4PP002: 4P* -8.094273791 Ry :4P 002: 4P -7.380836384 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857515 0.000000 14883.101899 14888.959415 :RTO002: 2 114.715528 0.000000 226135.405688 226250.121217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017614 :DIS : CHARGE DISTANCE ( 0.0023502 for atom 1 spin 1) 0.0020558 :BIG check (qbig,qrms,qtot) 0.783D-03 0.147D-02 0.206D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37676 DISTAN 0.0002359 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003765 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0004 Expected 0.0079 Next 0.0041 All 1.0004 :INFO : Bounds 0.503D-01 0.200D+00 0.246D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.653 RED 1.000 PRED 0.008 NEXT 0.004 :INFO : DMIXM and Projections 0.503D-01 0.407D-02 :DIRP : |BROYD|= 0.595D-04 |PRATT|= 0.269D-03 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.115D-02 ANGLE= 112.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.783 0.000 0.000 -48.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.783000000 partial forces ------- FeTe.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30024 *10**21 V / m**2 V20 TOT/SRF= -0.26001 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15012 0.00000 0.00000 0.15012 0.00000 0.00000 0.00000 0.15012 0.00000 0.00000 0.15012 0.00000 0.00000 0.00000 -0.30024 0.00000 0.00000 -0.30024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43511 *10**21 V / m**2 V20 TOT/SRF= -7.30502 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 -8.43511 0.00000 0.00000 -8.43511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.049 0.000 0.000 809.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396045E-03 :DEN : DENSITY INTEGRALS = -12809.034275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288271 -3.5288271 -3.5215976 -3.5215976 -3.5202125 :EIG00006: -3.5186119 -2.2576112 -2.2575859 -2.2563722 -2.2562831 :EIG00011: -2.2561250 -2.2561250 -2.2558806 -2.2558806 -2.2547740 :EIG00016: -2.2547321 -0.4891107 -0.3861006 0.0059835 0.1521755 :EIG00021: 0.1875010 0.1875010 0.2047673 0.2763687 0.2763687 :EIG00026: 0.2855379 0.3169676 0.3710664 0.3894214 0.3894214 :EIG00031: 0.4147224 0.4576977 0.5912858 0.5912858 0.6901895 :EIG00036: 0.7932489 0.7966611 0.8608444 0.8608444 0.8678968 :EIG00041: 1.1334076 1.1475536 1.1559508 1.3370091 1.3370091 :EIG00046: 1.3715947 1.4052509 1.4335438 1.4335438 1.4612468 :EIG00051: 1.5464522 1.5464522 1.6408145 1.6982127 1.7050160 :EIG00056: 1.7050160 1.7076490 1.7299008 1.7629023 1.8655558 :EIG00061: 1.9272764 1.9272764 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155748 0.210390 2.00000000 :BAN00023: 23 0.181315 0.225085 2.00000000 :BAN00024: 24 0.209408 0.291316 2.00000000 :BAN00025: 25 0.238937 0.291316 2.00000000 :BAN00026: 26 0.239536 0.322263 2.00000000 :BAN00027: 27 0.264772 0.329331 2.00000000 :BAN00028: 28 0.273205 0.371076 1.96202361 :BAN00029: 29 0.314428 0.400435 1.89215122 :BAN00030: 30 0.315373 0.413692 1.81824209 :BAN00031: 31 0.346045 0.471301 0.21196105 :BAN00032: 32 0.346610 0.484686 0.11562203 :BAN00033: 33 0.420534 0.591286 0.00000000 :BAN00034: 34 0.420650 0.591286 0.00000000 :BAN00035: 35 0.678246 0.857375 0.00000000 :BAN00036: 36 0.679580 0.877193 0.00000000 :BAN00037: 37 0.699354 0.914602 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1903 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1963 0.3017 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.504644 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085476127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421054008 Ry :2S 001: 2S -59.345673528 Ry :2PP001: 2P* -51.047774314 Ry :2P 001: 2P -50.130362239 Ry :3S 001: 3S -6.017145044 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.650 0.000 0.000 -857.650 :1S 002: 1S -2322.268109818 Ry :2S 002: 2S -355.324363541 Ry :2PP002: 2P* -332.849508612 Ry :2P 002: 2P -312.674569203 Ry :3S 002: 3S -70.068622184 Ry :3PP002: 3P* -60.830762846 Ry :3P 002: 3P -57.070455054 Ry :3DD002: 3D* -40.782321618 Ry :3D 002: 3D -39.996039242 Ry :4S 002: 4S -11.268037624 Ry :4PP002: 4P* -8.094276148 Ry :4P 002: 4P -7.380838737 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857508 0.000000 14883.101816 14888.959324 :RTO002: 2 114.715695 0.000000 226135.405766 226250.121462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4042042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017722 :DIS : CHARGE DISTANCE ( 0.0023631 for atom 1 spin 1) 0.0020676 :BIG check (qbig,qrms,qtot) 0.788D-03 0.148D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37679 DISTAN 0.0002370 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003792 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0059 Expected 0.0041 Next 0.0037 All 1.0069 :INFO : Bounds 0.499D-01 0.200D+00 0.272D+02 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 1.006 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.499D-01 0.367D-02 :DIRP : |BROYD|= 0.364D-05 |PRATT|= 0.266D-03 ANGLE= 118.5 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.115D-02 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.601 0.000 0.000 -48.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.601000000 partial forces ------- FeTe.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40858E+00 :EFG001: EFG = -0.30030 *10**21 V / m**2 V20 TOT/SRF= -0.26007 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15015 0.00000 0.00000 0.15015 0.00000 0.00000 0.00000 0.15015 0.00000 0.00000 0.15015 0.00000 0.00000 0.00000 -0.30030 0.00000 0.00000 -0.30030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.43509 *10**21 V / m**2 V20 TOT/SRF= -7.30500 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 -8.43509 0.00000 0.00000 -8.43509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.029 0.000 0.000 809.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396033E-03 :DEN : DENSITY INTEGRALS = -12809.034259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48913 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48913 -0.73369 v5,v5c,v5x 0.12976 0.64113 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288266 -3.5288266 -3.5215971 -3.5215971 -3.5202115 :EIG00006: -3.5186110 -2.2576116 -2.2575863 -2.2563727 -2.2562835 :EIG00011: -2.2561253 -2.2561253 -2.2558810 -2.2558810 -2.2547744 :EIG00016: -2.2547324 -0.4891107 -0.3861007 0.0059836 0.1521759 :EIG00021: 0.1875015 0.1875015 0.2047679 0.2763691 0.2763691 :EIG00026: 0.2855385 0.3169684 0.3710669 0.3894218 0.3894218 :EIG00031: 0.4147230 0.4576976 0.5912858 0.5912858 0.6901896 :EIG00036: 0.7932491 0.7966612 0.8608446 0.8608446 0.8678969 :EIG00041: 1.1334076 1.1475536 1.1559507 1.3370094 1.3370094 :EIG00046: 1.3715944 1.4052507 1.4335436 1.4335436 1.4612469 :EIG00051: 1.5464522 1.5464522 1.6408146 1.6982126 1.7050159 :EIG00056: 1.7050159 1.7076492 1.7299008 1.7629025 1.8655559 :EIG00061: 1.9272764 1.9272764 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155748 0.210390 2.00000000 :BAN00023: 23 0.181315 0.225085 2.00000000 :BAN00024: 24 0.209408 0.291316 2.00000000 :BAN00025: 25 0.238938 0.291316 2.00000000 :BAN00026: 26 0.239537 0.322264 2.00000000 :BAN00027: 27 0.264773 0.329332 2.00000000 :BAN00028: 28 0.273206 0.371076 1.96202417 :BAN00029: 29 0.314429 0.400436 1.89215090 :BAN00030: 30 0.315374 0.413692 1.81824122 :BAN00031: 31 0.346046 0.471301 0.21196118 :BAN00032: 32 0.346610 0.484686 0.11562252 :BAN00033: 33 0.420534 0.591286 0.00000000 :BAN00034: 34 0.420651 0.591286 0.00000000 :BAN00035: 35 0.678246 0.857375 0.00000000 :BAN00036: 36 0.679580 0.877193 0.00000000 :BAN00037: 37 0.699355 0.914603 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86525 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2560 0.0328 2.1658 4.3543 0.0000 1.3558 1.1903 1.2994 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1820 6.1962 0.3017 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.362591 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7582 9.9766 0.0152 0.6062 1.1519 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7436 0.1773 0.0544 0.2606 0.0150 0.2925 :VZZ002: EFG INSIDE SPHERE 2 = -8.504603 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085466104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421053975 Ry :2S 001: 2S -59.345673326 Ry :2PP001: 2P* -51.047774140 Ry :2P 001: 2P -50.130362062 Ry :3S 001: 3S -6.017144385 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.635 0.000 0.000 -857.635 :1S 002: 1S -2322.268110276 Ry :2S 002: 2S -355.324363975 Ry :2PP002: 2P* -332.849509050 Ry :2P 002: 2P -312.674569639 Ry :3S 002: 3S -70.068622606 Ry :3PP002: 3P* -60.830763268 Ry :3P 002: 3P -57.070455476 Ry :3DD002: 3D* -40.782322040 Ry :3D 002: 3D -39.996039664 Ry :4S 002: 4S -11.268038039 Ry :4PP002: 4P* -8.094276562 Ry :4P 002: 4P -7.380839150 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857502 0.000000 14883.101824 14888.959326 :RTO002: 2 114.715703 0.000000 226135.405774 226250.121476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4042093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017752 :DIS : CHARGE DISTANCE ( 0.0023674 for atom 1 spin 1) 0.0020713 :BIG check (qbig,qrms,qtot) 0.789D-03 0.148D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37679 DISTAN 0.0002374 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003799 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 1.0016 Expected 0.0037 Next 0.2504 All 1.0018 :INFO : Bounds 0.498D-01 0.200D+00 0.399D+00 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.897 RED 1.002 PRED 0.004 NEXT 0.250 :INFO : DMIXM and Projections 0.498D-01 0.250D+00 :DIRP : |BROYD|= 0.340D-02 |PRATT|= 0.287D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.836D-02 |PRATT|= 0.116D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.606 0.000 0.000 -48.606 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.606000000 partial forces ------- FeTe.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40818E+00 :EFG001: EFG = -0.35503 *10**21 V / m**2 V20 TOT/SRF= -0.30747 0.00939 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17752 0.00000 0.00000 0.17752 0.00000 0.00000 0.00000 0.17752 0.00000 0.00000 0.17752 0.00000 0.00000 0.00000 -0.35503 0.00000 0.00000 -0.35503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.43240 *10**21 V / m**2 V20 TOT/SRF= -7.30267 0.01426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21620 0.00000 0.00000 4.21620 0.00000 0.00000 0.00000 4.21620 0.00000 0.00000 4.21620 0.00000 0.00000 0.00000 -8.43240 0.00000 0.00000 -8.43240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.549 0.000 0.000 806.549 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4411889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4411889E-03 :DEN : DENSITY INTEGRALS = -12809.047200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48988 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22353 -0.48988 -0.73365 v5,v5c,v5x 0.13013 0.64143 -0.51130 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01106 0.71245 -0.70140 v5,v5c,v5x 0.01106 0.71245 -0.70140 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291841 -3.5291841 -3.5219550 -3.5219550 -3.5205596 :EIG00006: -3.5189593 -2.2573520 -2.2573267 -2.2561173 -2.2560281 :EIG00011: -2.2558941 -2.2558941 -2.2556497 -2.2556497 -2.2545500 :EIG00016: -2.2545080 -0.4890631 -0.3860180 0.0058846 0.1518656 :EIG00021: 0.1872615 0.1872615 0.2043558 0.2762338 0.2762338 :EIG00026: 0.2852969 0.3166784 0.3706863 0.3892407 0.3892407 :EIG00031: 0.4143339 0.4577381 0.5913104 0.5913104 0.6901285 :EIG00036: 0.7931312 0.7966389 0.8607225 0.8607225 0.8679162 :EIG00041: 1.1333629 1.1475294 1.1560169 1.3368942 1.3368942 :EIG00046: 1.3717508 1.4053803 1.4336700 1.4336700 1.4612676 :EIG00051: 1.5464496 1.5464496 1.6407380 1.6983003 1.7050537 :EIG00056: 1.7050537 1.7075338 1.7298912 1.7627392 1.8654827 :EIG00061: 1.9272524 1.9272524 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155610 0.210288 2.00000000 :BAN00023: 23 0.181234 0.225078 2.00000000 :BAN00024: 24 0.209338 0.291103 2.00000000 :BAN00025: 25 0.238595 0.291103 2.00000000 :BAN00026: 26 0.239206 0.321949 2.00000000 :BAN00027: 27 0.264411 0.329177 2.00000000 :BAN00028: 28 0.272879 0.370696 1.96167972 :BAN00029: 29 0.314053 0.400271 1.89335946 :BAN00030: 30 0.314992 0.413531 1.81851379 :BAN00031: 31 0.345692 0.471193 0.21116731 :BAN00032: 32 0.346258 0.484607 0.11529566 :BAN00033: 33 0.420279 0.591310 0.00000000 :BAN00034: 34 0.420398 0.591310 0.00000000 :BAN00035: 35 0.678180 0.857367 0.00000000 :BAN00036: 36 0.679518 0.877162 0.00000000 :BAN00037: 37 0.699289 0.914491 0.00000000 Energy to separate low and high energystates: -0.04412 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2583 0.0329 2.1658 4.3545 0.0000 1.3562 1.1910 1.2996 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4581 0.1818 6.1985 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.366613 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7421 0.1771 0.0544 0.2603 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.538377 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089902150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7896762557 = 26.1626275036 sum_i Sigma_oo(i)*n(i)/2= 81.842187511 *n/2= 81.8704685422 :EORB -0.746862756068 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421020787 Ry :2S 001: 2S -59.345753741 Ry :2PP001: 2P* -51.047837913 Ry :2P 001: 2P -50.130427382 Ry :3S 001: 3S -6.017489460 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.642 0.000 0.000 -856.642 :1S 002: 1S -2322.267803736 Ry :2S 002: 2S -355.324080866 Ry :2PP002: 2P* -332.849221841 Ry :2P 002: 2P -312.674283686 Ry :3S 002: 3S -70.068365109 Ry :3PP002: 3P* -60.830504721 Ry :3P 002: 3P -57.070197735 Ry :3DD002: 3D* -40.782062038 Ry :3D 002: 3D -39.995779976 Ry :4S 002: 4S -11.267789918 Ry :4PP002: 4P* -8.094029186 Ry :4P 002: 4P -7.380592358 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861138 0.000000 14883.099490 14888.960627 :RTO002: 2 114.709209 0.000000 226135.397675 226250.106885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0003325 for atom 1 spin 1) 0.0002328 :BIG check (qbig,qrms,qtot) 0.111D-03 0.179D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37498 DISTAN 0.0001291 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000753 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.4093 Expected 0.2504 Next 0.9971 All 0.2295 :INFO : Bounds 0.997D-01 0.200D+00 0.100D+00 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.574 RED 0.409 PRED 0.250 NEXT 0.997 :INFO : DMIXM and Projections 0.997D-01 0.997D+00 :DIRP : |BROYD|= 0.308D-03 |PRATT|= 0.286D-03 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.557D-03 |PRATT|= 0.529D-03 ANGLE= 11.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709677 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.093 0.000 0.000 -50.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.093000000 partial forces ------- FeTe.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40816E+00 :EFG001: EFG = -0.35345 *10**21 V / m**2 V20 TOT/SRF= -0.30609 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17672 0.00000 0.00000 0.17672 0.00000 0.00000 0.00000 0.17672 0.00000 0.00000 0.17672 0.00000 0.00000 0.00000 -0.35345 0.00000 0.00000 -0.35345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.43690 *10**21 V / m**2 V20 TOT/SRF= -7.30657 0.01425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21845 0.00000 0.00000 4.21845 0.00000 0.00000 0.00000 4.21845 0.00000 0.00000 4.21845 0.00000 0.00000 0.00000 -8.43690 0.00000 0.00000 -8.43690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.844 0.000 0.000 807.844 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4409458E-03 :DEN : DENSITY INTEGRALS = -12809.047729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48991 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22356 -0.48991 -0.73365 v5,v5c,v5x 0.13015 0.64147 -0.51131 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01105 0.71245 -0.70141 v5,v5c,v5x 0.01105 0.71245 -0.70141 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292022 -3.5292022 -3.5219731 -3.5219731 -3.5205620 :EIG00006: -3.5189617 -2.2573445 -2.2573192 -2.2561094 -2.2560202 :EIG00011: -2.2558851 -2.2558851 -2.2556406 -2.2556406 -2.2545404 :EIG00016: -2.2544984 -0.4890629 -0.3860172 0.0058840 0.1518504 :EIG00021: 0.1872525 0.1872525 0.2043343 0.2762285 0.2762285 :EIG00026: 0.2852931 0.3166718 0.3706655 0.3892348 0.3892348 :EIG00031: 0.4143131 0.4577473 0.5913122 0.5913122 0.6901264 :EIG00036: 0.7931286 0.7966384 0.8607187 0.8607187 0.8679164 :EIG00041: 1.1333671 1.1475328 1.1560174 1.3368870 1.3368870 :EIG00046: 1.3717562 1.4053819 1.4336745 1.4336745 1.4612610 :EIG00051: 1.5464546 1.5464546 1.6407574 1.6983060 1.7050554 :EIG00056: 1.7050554 1.7075298 1.7298902 1.7627494 1.8654827 :EIG00061: 1.9272494 1.9272494 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155607 0.210288 2.00000000 :BAN00023: 23 0.181230 0.225074 2.00000000 :BAN00024: 24 0.209340 0.291095 2.00000000 :BAN00025: 25 0.238576 0.291095 2.00000000 :BAN00026: 26 0.239193 0.321941 2.00000000 :BAN00027: 27 0.264395 0.329176 2.00000000 :BAN00028: 28 0.272867 0.370675 1.96165788 :BAN00029: 29 0.314040 0.400265 1.89346284 :BAN00030: 30 0.314975 0.413524 1.81851448 :BAN00031: 31 0.345681 0.471191 0.21109037 :BAN00032: 32 0.346248 0.484606 0.11527443 :BAN00033: 33 0.420271 0.591312 0.00000000 :BAN00034: 34 0.420390 0.591312 0.00000000 :BAN00035: 35 0.678184 0.857370 0.00000000 :BAN00036: 36 0.679523 0.877164 0.00000000 :BAN00037: 37 0.699286 0.914488 0.00000000 Energy to separate low and high energystates: -0.04412 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86492 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2612 0.0328 2.1655 4.3544 0.0000 1.3548 1.1934 1.2996 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1817 6.2014 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.295353 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7553 9.9766 0.0152 0.6052 1.1501 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7407 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.476526 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094439178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421027221 Ry :2S 001: 2S -59.345758497 Ry :2PP001: 2P* -51.047842565 Ry :2P 001: 2P -50.130432045 Ry :3S 001: 3S -6.017501821 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.427 0.000 0.000 -857.427 :1S 002: 1S -2322.267790493 Ry :2S 002: 2S -355.324068103 Ry :2PP002: 2P* -332.849208996 Ry :2P 002: 2P -312.674270867 Ry :3S 002: 3S -70.068353250 Ry :3PP002: 3P* -60.830492816 Ry :3P 002: 3P -57.070185895 Ry :3DD002: 3D* -40.782050061 Ry :3D 002: 3D -39.995768018 Ry :4S 002: 4S -11.267780623 Ry :4PP002: 4P* -8.094020000 Ry :4P 002: 4P -7.380583265 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859633 0.000000 14883.098990 14888.958623 :RTO002: 2 114.697736 0.000000 226135.398244 226250.095980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012407 :DIS : CHARGE DISTANCE ( 0.0016757 for atom 1 spin 1) 0.0014582 :BIG check (qbig,qrms,qtot) 0.559D-03 0.104D-02 0.146D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37517 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003076 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 3.0545 Expected 0.9971 Next 0.2766 All 3.5157 :INFO : Bounds 0.498D-01 0.200D+00 0.362D+00 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 3.055 PRED 0.997 NEXT 0.277 :INFO : DMIXM and Projections 0.498D-01 0.277D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.202D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.931D-03 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.583 0.000 0.000 -49.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.583000000 partial forces ------- FeTe.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.34942 *10**21 V / m**2 V20 TOT/SRF= -0.30261 0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17471 0.00000 0.00000 0.17471 0.00000 0.00000 0.00000 0.17471 0.00000 0.00000 0.17471 0.00000 0.00000 0.00000 -0.34942 0.00000 0.00000 -0.34942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.43598 *10**21 V / m**2 V20 TOT/SRF= -7.30577 0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21799 0.00000 0.00000 4.21799 0.00000 0.00000 0.00000 4.21799 0.00000 0.00000 4.21799 0.00000 0.00000 0.00000 -8.43598 0.00000 0.00000 -8.43598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.791 0.000 0.000 807.791 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4408933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4408933E-03 :DEN : DENSITY INTEGRALS = -12809.046090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48981 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22347 -0.48981 -0.73366 v5,v5c,v5x 0.13011 0.64142 -0.51131 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01105 0.71246 -0.70141 v5,v5c,v5x 0.01105 0.71246 -0.70141 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291544 -3.5291544 -3.5219252 -3.5219252 -3.5205229 :EIG00006: -3.5189226 -2.2573760 -2.2573506 -2.2561406 -2.2560514 :EIG00011: -2.2559132 -2.2559132 -2.2556688 -2.2556688 -2.2545678 :EIG00016: -2.2545258 -0.4890681 -0.3860266 0.0058961 0.1518920 :EIG00021: 0.1872825 0.1872825 0.2043894 0.2762455 0.2762455 :EIG00026: 0.2853211 0.3167059 0.3707172 0.3892572 0.3892572 :EIG00031: 0.4143654 0.4577397 0.5913085 0.5913085 0.6901339 :EIG00036: 0.7931427 0.7966405 0.8607343 0.8607343 0.8679126 :EIG00041: 1.1333700 1.1475343 1.1560102 1.3369025 1.3369025 :EIG00046: 1.3717382 1.4053671 1.4336587 1.4336587 1.4612612 :EIG00051: 1.5464531 1.5464531 1.6407557 1.6982933 1.7050503 :EIG00056: 1.7050503 1.7075439 1.7298922 1.7627618 1.8654915 :EIG00061: 1.9272537 1.9272537 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155625 0.210300 2.00000000 :BAN00023: 23 0.181240 0.225076 2.00000000 :BAN00024: 24 0.209347 0.291122 2.00000000 :BAN00025: 25 0.238627 0.291122 2.00000000 :BAN00026: 26 0.239235 0.321979 2.00000000 :BAN00027: 27 0.264442 0.329193 2.00000000 :BAN00028: 28 0.272908 0.370727 1.96170468 :BAN00029: 29 0.314087 0.400285 1.89327681 :BAN00030: 30 0.315025 0.413544 1.81848530 :BAN00031: 31 0.345725 0.471204 0.21121415 :BAN00032: 32 0.346291 0.484615 0.11531905 :BAN00033: 33 0.420302 0.591309 0.00000000 :BAN00034: 34 0.420421 0.591309 0.00000000 :BAN00035: 35 0.678190 0.857370 0.00000000 :BAN00036: 36 0.679527 0.877167 0.00000000 :BAN00037: 37 0.699295 0.914501 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2609 0.0328 2.1655 4.3544 0.0000 1.3548 1.1933 1.2995 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1817 6.2011 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.296773 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1770 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.472732 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093846708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421024079 Ry :2S 001: 2S -59.345745334 Ry :2PP001: 2P* -51.047831090 Ry :2P 001: 2P -50.130420413 Ry :3S 001: 3S -6.017458106 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.424 0.000 0.000 -857.424 :1S 002: 1S -2322.267834565 Ry :2S 002: 2S -355.324107687 Ry :2PP002: 2P* -332.849249413 Ry :2P 002: 2P -312.674311032 Ry :3S 002: 3S -70.068386946 Ry :3PP002: 3P* -60.830526758 Ry :3P 002: 3P -57.070219626 Ry :3DD002: 3D* -40.782084388 Ry :3D 002: 3D -39.995802266 Ry :4S 002: 4S -11.267810946 Ry :4PP002: 4P* -8.094050216 Ry :4P 002: 4P -7.380613381 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859157 0.000000 14883.099469 14888.958626 :RTO002: 2 114.698381 0.000000 226135.398917 226250.097298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010291 :DIS : CHARGE DISTANCE ( 0.0013952 for atom 1 spin 1) 0.0012121 :BIG check (qbig,qrms,qtot) 0.465D-03 0.867D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37526 DISTAN 0.0001613 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002676 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.8777 Expected 0.2766 Next 0.2143 All 0.8706 :INFO : Bounds 0.572D-01 0.200D+00 0.467D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 0.878 PRED 0.277 NEXT 0.214 :INFO : DMIXM and Projections 0.572D-01 0.214D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.206D-03 ANGLE= 85.9 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.931D-03 ANGLE= 93.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.633 0.000 0.000 -49.633 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.633000000 partial forces ------- FeTe.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40808E+00 :EFG001: EFG = -0.33310 *10**21 V / m**2 V20 TOT/SRF= -0.28847 0.00924 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16655 0.00000 0.00000 0.16655 0.00000 0.00000 0.00000 0.16655 0.00000 0.00000 0.16655 0.00000 0.00000 0.00000 -0.33310 0.00000 0.00000 -0.33310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10691E+00 :EFG002: EFG = -8.44870 *10**21 V / m**2 V20 TOT/SRF= -7.31679 0.01432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22435 0.00000 0.00000 4.22435 0.00000 0.00000 0.00000 4.22435 0.00000 0.00000 4.22435 0.00000 0.00000 0.00000 -8.44870 0.00000 0.00000 -8.44870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.034 0.000 0.000 810.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397179E-03 :DEN : DENSITY INTEGRALS = -12809.050275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49002 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22363 -0.49002 -0.73361 v5,v5c,v5x 0.13021 0.64159 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292719 -3.5292719 -3.5220428 -3.5220428 -3.5205563 :EIG00006: -3.5189559 -2.2573179 -2.2572926 -2.2560812 -2.2559919 :EIG00011: -2.2558605 -2.2558605 -2.2556161 -2.2556161 -2.2545161 :EIG00016: -2.2544741 -0.4890615 -0.3860125 0.0058730 0.1517871 :EIG00021: 0.1872268 0.1872268 0.2042517 0.2762145 0.2762145 :EIG00026: 0.2852884 0.3166620 0.3705825 0.3892180 0.3892180 :EIG00031: 0.4142341 0.4577753 0.5913242 0.5913242 0.6901234 :EIG00036: 0.7931242 0.7966449 0.8606996 0.8606996 0.8679355 :EIG00041: 1.1333875 1.1475433 1.1560145 1.3368640 1.3368640 :EIG00046: 1.3717582 1.4053852 1.4336898 1.4336898 1.4612396 :EIG00051: 1.5464721 1.5464721 1.6408567 1.6983346 1.7050645 :EIG00056: 1.7050645 1.7075215 1.7298819 1.7628084 1.8654767 :EIG00061: 1.9272339 1.9272339 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155587 0.210283 2.00000000 :BAN00023: 23 0.181222 0.225070 2.00000000 :BAN00024: 24 0.209346 0.291073 2.00000000 :BAN00025: 25 0.238503 0.291073 2.00000000 :BAN00026: 26 0.239153 0.321924 2.00000000 :BAN00027: 27 0.264333 0.329179 2.00000000 :BAN00028: 28 0.272830 0.370592 1.96158108 :BAN00029: 29 0.313992 0.400247 1.89395314 :BAN00030: 30 0.314916 0.413503 1.81850274 :BAN00031: 31 0.345651 0.471185 0.21075864 :BAN00032: 32 0.346217 0.484606 0.11520440 :BAN00033: 33 0.420245 0.591324 0.00000000 :BAN00034: 34 0.420364 0.591324 0.00000000 :BAN00035: 35 0.678207 0.857379 0.00000000 :BAN00036: 36 0.679547 0.877170 0.00000000 :BAN00037: 37 0.699271 0.914482 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46495 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5200 6.2615 0.0329 2.1655 4.3545 0.0000 1.3547 1.1937 1.2997 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1817 6.2017 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.275143 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1492 1.7405 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.478832 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095132866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421080402 Ry :2S 001: 2S -59.345787413 Ry :2PP001: 2P* -51.047872881 Ry :2P 001: 2P -50.130462233 Ry :3S 001: 3S -6.017544722 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.771 0.000 0.000 -857.771 :1S 002: 1S -2322.267692025 Ry :2S 002: 2S -355.323988213 Ry :2PP002: 2P* -332.849125388 Ry :2P 002: 2P -312.674188367 Ry :3S 002: 3S -70.068303204 Ry :3PP002: 3P* -60.830441498 Ry :3P 002: 3P -57.070135774 Ry :3DD002: 3D* -40.781996568 Ry :3D 002: 3D -39.995714952 Ry :4S 002: 4S -11.267753316 Ry :4PP002: 4P* -8.093992923 Ry :4P 002: 4P -7.380556526 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860162 0.000000 14883.096819 14888.956981 :RTO002: 2 114.698179 0.000000 226135.400528 226250.098707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014805 :DIS : CHARGE DISTANCE ( 0.0019212 for atom 1 spin 1) 0.0017009 :BIG check (qbig,qrms,qtot) 0.640D-03 0.121D-02 0.170D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37625 DISTAN 0.0002046 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003536 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.2954 Expected 0.2143 Next 0.1602 All 1.3191 :INFO : Bounds 0.434D-01 0.200D+00 0.624D+00 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 1.295 PRED 0.214 NEXT 0.160 :INFO : DMIXM and Projections 0.434D-01 0.160D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.199D-03 ANGLE= 133.6 DEGREES :DIRB : |BROYD|= 0.464D-03 |PRATT|= 0.931D-03 ANGLE= 117.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.737 0.000 0.000 -47.737 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.737000000 partial forces ------- FeTe.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40805E+00 :EFG001: EFG = -0.33134 *10**21 V / m**2 V20 TOT/SRF= -0.28695 0.00918 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16567 0.00000 0.00000 0.16567 0.00000 0.00000 0.00000 0.16567 0.00000 0.00000 0.16567 0.00000 0.00000 0.00000 -0.33134 0.00000 0.00000 -0.33134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10692E+00 :EFG002: EFG = -8.44981 *10**21 V / m**2 V20 TOT/SRF= -7.31775 0.01436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22490 0.00000 0.00000 4.22490 0.00000 0.00000 0.00000 4.22490 0.00000 0.00000 4.22490 0.00000 0.00000 0.00000 -8.44981 0.00000 0.00000 -8.44981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.406 0.000 0.000 809.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396204E-03 :DEN : DENSITY INTEGRALS = -12809.051530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22367 -0.49006 -0.73361 v5,v5c,v5x 0.13022 0.64161 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292895 -3.5292895 -3.5220604 -3.5220604 -3.5205651 :EIG00006: -3.5189647 -2.2573033 -2.2572780 -2.2560666 -2.2559773 :EIG00011: -2.2558486 -2.2558486 -2.2556041 -2.2556041 -2.2545048 :EIG00016: -2.2544627 -0.4890582 -0.3860070 0.0058664 0.1517691 :EIG00021: 0.1872179 0.1872179 0.2042295 0.2762103 0.2762103 :EIG00026: 0.2852814 0.3166540 0.3705617 0.3892116 0.3892116 :EIG00031: 0.4142142 0.4577783 0.5913288 0.5913288 0.6901223 :EIG00036: 0.7931213 0.7966468 0.8606920 0.8606920 0.8679419 :EIG00041: 1.1333889 1.1475428 1.1560166 1.3368584 1.3368584 :EIG00046: 1.3717621 1.4053913 1.4336966 1.4336966 1.4612401 :EIG00051: 1.5464737 1.5464737 1.6408665 1.6983426 1.7050678 :EIG00056: 1.7050678 1.7075178 1.7298809 1.7628105 1.8654724 :EIG00061: 1.9272312 1.9272312 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155579 0.210279 2.00000000 :BAN00023: 23 0.181220 0.225072 2.00000000 :BAN00024: 24 0.209344 0.291066 2.00000000 :BAN00025: 25 0.238483 0.291066 2.00000000 :BAN00026: 26 0.239138 0.321914 2.00000000 :BAN00027: 27 0.264315 0.329175 2.00000000 :BAN00028: 28 0.272816 0.370571 1.96156255 :BAN00029: 29 0.313975 0.400241 1.89404929 :BAN00030: 30 0.314897 0.413497 1.81850842 :BAN00031: 31 0.345637 0.471182 0.21069146 :BAN00032: 32 0.346204 0.484604 0.11518828 :BAN00033: 33 0.420235 0.591329 0.00000000 :BAN00034: 34 0.420355 0.591329 0.00000000 :BAN00035: 35 0.678208 0.857379 0.00000000 :BAN00036: 36 0.679548 0.877169 0.00000000 :BAN00037: 37 0.699267 0.914478 0.00000000 Energy to separate low and high energystates: -0.04413 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86485 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5200 6.2616 0.0329 2.1655 4.3545 0.0000 1.3547 1.1938 1.2997 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4578 0.1817 6.2018 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.272924 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7550 9.9766 0.0152 0.6051 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1492 1.7404 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.481184 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095259255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421077978 Ry :2S 001: 2S -59.345786793 Ry :2PP001: 2P* -51.047871671 Ry :2P 001: 2P -50.130461078 Ry :3S 001: 3S -6.017558674 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.130 0.000 0.000 -857.130 :1S 002: 1S -2322.267662255 Ry :2S 002: 2S -355.323963468 Ry :2PP002: 2P* -332.849099664 Ry :2P 002: 2P -312.674162937 Ry :3S 002: 3S -70.068285801 Ry :3PP002: 3P* -60.830423789 Ry :3P 002: 3P -57.070118333 Ry :3DD002: 3D* -40.781978349 Ry :3D 002: 3D -39.995696832 Ry :4S 002: 4S -11.267740037 Ry :4PP002: 4P* -8.093979669 Ry :4P 002: 4P -7.380543322 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860357 0.000000 14883.096404 14888.956761 :RTO002: 2 114.697900 0.000000 226135.400432 226250.098333 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3990340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015714 :DIS : CHARGE DISTANCE ( 0.0020294 for atom 1 spin 1) 0.0018004 :BIG check (qbig,qrms,qtot) 0.676D-03 0.128D-02 0.180D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37633 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003715 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0572 Expected 0.1602 Next 0.1513 All 1.0512 :INFO : Bounds 0.413D-01 0.200D+00 0.661D+00 0.413D-01 :DIRM : MEMORY 8/8 RESCALE 3.615 RED 1.057 PRED 0.160 NEXT 0.151 :INFO : DMIXM and Projections 0.413D-01 0.151D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.202D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.704D-03 |PRATT|= 0.931D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.724 0.000 0.000 -47.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.724000000 partial forces ------- FeTe.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40808E+00 :EFG001: EFG = -0.33297 *10**21 V / m**2 V20 TOT/SRF= -0.28836 0.00927 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16649 0.00000 0.00000 0.16649 0.00000 0.00000 0.00000 0.16649 0.00000 0.00000 0.16649 0.00000 0.00000 0.00000 -0.33297 0.00000 0.00000 -0.33297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10691E+00 :EFG002: EFG = -8.44891 *10**21 V / m**2 V20 TOT/SRF= -7.31697 0.01431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22446 0.00000 0.00000 4.22446 0.00000 0.00000 0.00000 4.22446 0.00000 0.00000 4.22446 0.00000 0.00000 0.00000 -8.44891 0.00000 0.00000 -8.44891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.851 0.000 0.000 810.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396780E-03 :DEN : DENSITY INTEGRALS = -12809.049708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49001 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22362 -0.49001 -0.73361 v5,v5c,v5x 0.13021 0.64160 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71247 -0.70147 v5,v5c,v5x 0.01100 0.71247 -0.70147 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292703 -3.5292703 -3.5220412 -3.5220412 -3.5205531 :EIG00006: -3.5189527 -2.2573235 -2.2572982 -2.2560866 -2.2559973 :EIG00011: -2.2558645 -2.2558645 -2.2556200 -2.2556200 -2.2545197 :EIG00016: -2.2544776 -0.4890635 -0.3860155 0.0058760 0.1517903 :EIG00021: 0.1872278 0.1872278 0.2042549 0.2762144 0.2762144 :EIG00026: 0.2852902 0.3166633 0.3705849 0.3892189 0.3892189 :EIG00031: 0.4142360 0.4577768 0.5913222 0.5913222 0.6901230 :EIG00036: 0.7931244 0.7966437 0.8607021 0.8607021 0.8679323 :EIG00041: 1.1333882 1.1475448 1.1560133 1.3368642 1.3368642 :EIG00046: 1.3717576 1.4053824 1.4336877 1.4336877 1.4612366 :EIG00051: 1.5464729 1.5464729 1.6408592 1.6983324 1.7050633 :EIG00056: 1.7050633 1.7075219 1.7298817 1.7628114 1.8654788 :EIG00061: 1.9272340 1.9272340 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155590 0.210286 2.00000000 :BAN00023: 23 0.181221 0.225068 2.00000000 :BAN00024: 24 0.209348 0.291074 2.00000000 :BAN00025: 25 0.238506 0.291074 2.00000000 :BAN00026: 26 0.239155 0.321926 2.00000000 :BAN00027: 27 0.264336 0.329180 2.00000000 :BAN00028: 28 0.272832 0.370594 1.96158285 :BAN00029: 29 0.313995 0.400248 1.89394639 :BAN00030: 30 0.314919 0.413503 1.81850075 :BAN00031: 31 0.345654 0.471186 0.21076496 :BAN00032: 32 0.346220 0.484606 0.11520505 :BAN00033: 33 0.420246 0.591322 0.00000000 :BAN00034: 34 0.420366 0.591322 0.00000000 :BAN00035: 35 0.678208 0.857379 0.00000000 :BAN00036: 36 0.679548 0.877170 0.00000000 :BAN00037: 37 0.699271 0.914482 0.00000000 Energy to separate low and high energystates: -0.04412 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46495 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5200 6.2615 0.0329 2.1655 4.3545 0.0000 1.3547 1.1937 1.2997 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1817 6.2017 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.274656 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7551 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1492 1.7405 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.477547 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095172522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421087905 Ry :2S 001: 2S -59.345792137 Ry :2PP001: 2P* -51.047878027 Ry :2P 001: 2P -50.130467340 Ry :3S 001: 3S -6.017542814 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.388 0.000 0.000 -858.388 :1S 002: 1S -2322.267701192 Ry :2S 002: 2S -355.323995626 Ry :2PP002: 2P* -332.849133137 Ry :2P 002: 2P -312.674196016 Ry :3S 002: 3S -70.068308283 Ry :3PP002: 3P* -60.830446672 Ry :3P 002: 3P -57.070140873 Ry :3DD002: 3D* -40.782001895 Ry :3D 002: 3D -39.995720250 Ry :4S 002: 4S -11.267757787 Ry :4PP002: 4P* -8.093997416 Ry :4P 002: 4P -7.380561028 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860113 0.000000 14883.096870 14888.956983 :RTO002: 2 114.698384 0.000000 226135.400757 226250.099141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014558 :DIS : CHARGE DISTANCE ( 0.0018944 for atom 1 spin 1) 0.0016751 :BIG check (qbig,qrms,qtot) 0.631D-03 0.119D-02 0.168D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0002001 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003487 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.9291 Expected 0.1513 Next 0.1136 All 0.9376 :INFO : Bounds 0.440D-01 0.200D+00 0.881D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 3.630 RED 0.929 PRED 0.151 NEXT 0.114 :INFO : DMIXM and Projections 0.440D-01 0.114D+00 :DIRP : |BROYD|= 0.708D-03 |PRATT|= 0.199D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.931D-03 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.537 0.000 0.000 -47.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.537000000 partial forces ------- FeTe.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40816E+00 :EFG001: EFG = -0.33151 *10**21 V / m**2 V20 TOT/SRF= -0.28709 0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16575 0.00000 0.00000 0.16575 0.00000 0.00000 0.00000 0.16575 0.00000 0.00000 0.16575 0.00000 0.00000 0.00000 -0.33151 0.00000 0.00000 -0.33151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.43605 *10**21 V / m**2 V20 TOT/SRF= -7.30583 0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21803 0.00000 0.00000 4.21803 0.00000 0.00000 0.00000 4.21803 0.00000 0.00000 4.21803 0.00000 0.00000 0.00000 -8.43605 0.00000 0.00000 -8.43605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.926 0.000 0.000 812.926 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398294E-03 :DEN : DENSITY INTEGRALS = -12809.047229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48986 0.64154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22348 -0.48986 -0.73362 v5,v5c,v5x 0.13015 0.64154 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71248 -0.70148 v5,v5c,v5x 0.01100 0.71248 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291855 -3.5291855 -3.5219563 -3.5219563 -3.5204944 :EIG00006: -3.5188940 -2.2573762 -2.2573509 -2.2561384 -2.2560491 :EIG00011: -2.2559096 -2.2559096 -2.2556651 -2.2556651 -2.2545637 :EIG00016: -2.2545217 -0.4890768 -0.3860371 0.0059011 0.1518634 :EIG00021: 0.1872708 0.1872708 0.2043473 0.2762371 0.2762371 :EIG00026: 0.2853302 0.3167087 0.3706776 0.3892534 0.3892534 :EIG00031: 0.4143248 0.4577694 0.5913135 0.5913135 0.6901288 :EIG00036: 0.7931444 0.7966401 0.8607305 0.8607305 0.8679112 :EIG00041: 1.1333903 1.1475505 1.1560022 1.3368834 1.3368834 :EIG00046: 1.3717368 1.4053593 1.4336631 1.4336631 1.4612298 :EIG00051: 1.5464718 1.5464718 1.6408439 1.6983046 1.7050526 :EIG00056: 1.7050526 1.7075400 1.7298880 1.7628192 1.8654967 :EIG00061: 1.9272433 1.9272433 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155624 0.210310 2.00000000 :BAN00023: 23 0.181232 0.225063 2.00000000 :BAN00024: 24 0.209362 0.291112 2.00000000 :BAN00025: 25 0.238590 0.291112 2.00000000 :BAN00026: 26 0.239221 0.321979 2.00000000 :BAN00027: 27 0.264415 0.329206 2.00000000 :BAN00028: 28 0.272896 0.370687 1.96166198 :BAN00029: 29 0.314072 0.400279 1.89356452 :BAN00030: 30 0.315001 0.413533 1.81848096 :BAN00031: 31 0.345723 0.471207 0.21101021 :BAN00032: 32 0.346289 0.484621 0.11528233 :BAN00033: 33 0.420297 0.591313 0.00000000 :BAN00034: 34 0.420416 0.591313 0.00000000 :BAN00035: 35 0.678214 0.857380 0.00000000 :BAN00036: 36 0.679553 0.877175 0.00000000 :BAN00037: 37 0.699288 0.914499 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2610 0.0329 2.1655 4.3544 0.0000 1.3547 1.1935 1.2996 2.4132 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1817 6.2012 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.280344 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7554 9.9766 0.0152 0.6052 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1493 1.7408 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.469178 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094231993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421058316 Ry :2S 001: 2S -59.345752489 Ry :2PP001: 2P* -51.047840300 Ry :2P 001: 2P -50.130429436 Ry :3S 001: 3S -6.017467794 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.308 0.000 0.000 -860.308 :1S 002: 1S -2322.267784365 Ry :2S 002: 2S -355.324066981 Ry :2PP002: 2P* -332.849206717 Ry :2P 002: 2P -312.674268925 Ry :3S 002: 3S -70.068363933 Ry :3PP002: 3P* -60.830502976 Ry :3P 002: 3P -57.070196626 Ry :3DD002: 3D* -40.782059227 Ry :3D 002: 3D -39.995777375 Ry :4S 002: 4S -11.267806330 Ry :4PP002: 4P* -8.094045974 Ry :4P 002: 4P -7.380609540 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859420 0.000000 14883.097528 14888.956948 :RTO002: 2 114.699643 0.000000 226135.401095 226250.100738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010940 :DIS : CHARGE DISTANCE ( 0.0014288 for atom 1 spin 1) 0.0012614 :BIG check (qbig,qrms,qtot) 0.476D-03 0.900D-03 0.126D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37612 DISTAN 0.0001489 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002601 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.7450 Expected 0.1136 Next 0.0966 All 0.7458 :INFO : Bounds 0.590D-01 0.200D+00 0.104D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.645 RED 0.745 PRED 0.114 NEXT 0.097 :INFO : DMIXM and Projections 0.590D-01 0.966D-01 :DIRP : |BROYD|= 0.871D-03 |PRATT|= 0.199D-03 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.932D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.382 0.000 0.000 -47.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.382 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.382000000 partial forces ------- FeTe.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40825E+00 :EFG001: EFG = -0.32714 *10**21 V / m**2 V20 TOT/SRF= -0.28331 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16357 0.00000 0.00000 0.16357 0.00000 0.00000 0.00000 0.16357 0.00000 0.00000 0.16357 0.00000 0.00000 0.00000 -0.32714 0.00000 0.00000 -0.32714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.41955 *10**21 V / m**2 V20 TOT/SRF= -7.29154 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20977 0.00000 0.00000 4.20977 0.00000 0.00000 0.00000 4.20977 0.00000 0.00000 4.20977 0.00000 0.00000 0.00000 -8.41955 0.00000 0.00000 -8.41955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.795 0.000 0.000 814.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399581E-03 :DEN : DENSITY INTEGRALS = -12809.044355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48967 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22329 -0.48967 -0.73362 v5,v5c,v5x 0.13007 0.64146 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71249 -0.70149 v5,v5c,v5x 0.01100 0.71249 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290729 -3.5290729 -3.5218435 -3.5218435 -3.5204163 :EIG00006: -3.5188158 -2.2574431 -2.2574178 -2.2562041 -2.2561148 :EIG00011: -2.2559675 -2.2559675 -2.2557231 -2.2557231 -2.2546206 :EIG00016: -2.2545786 -0.4890926 -0.3860629 0.0059323 0.1519592 :EIG00021: 0.1873289 0.1873289 0.2044690 0.2762685 0.2762685 :EIG00026: 0.2853835 0.3167699 0.3708002 0.3892997 0.3892997 :EIG00031: 0.4144426 0.4577590 0.5913040 0.5913040 0.6901386 :EIG00036: 0.7931737 0.7966366 0.8607667 0.8607667 0.8678866 :EIG00041: 1.1333943 1.1475577 1.1559864 1.3369094 1.3369094 :EIG00046: 1.3717070 1.4053294 1.4336313 1.4336313 1.4612222 :EIG00051: 1.5464708 1.5464708 1.6408294 1.6982696 1.7050397 :EIG00056: 1.7050397 1.7075655 1.7298961 1.7628347 1.8655198 :EIG00061: 1.9272544 1.9272544 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155667 0.210342 2.00000000 :BAN00023: 23 0.181247 0.225059 2.00000000 :BAN00024: 24 0.209381 0.291164 2.00000000 :BAN00025: 25 0.238702 0.291164 2.00000000 :BAN00026: 26 0.239308 0.322051 2.00000000 :BAN00027: 27 0.264519 0.329240 2.00000000 :BAN00028: 28 0.272981 0.370809 1.96176714 :BAN00029: 29 0.314173 0.400320 1.89305992 :BAN00030: 30 0.315111 0.413573 1.81845303 :BAN00031: 31 0.345815 0.471235 0.21132932 :BAN00032: 32 0.346380 0.484641 0.11538479 :BAN00033: 33 0.420364 0.591304 0.00000000 :BAN00034: 34 0.420482 0.591304 0.00000000 :BAN00035: 35 0.678225 0.857381 0.00000000 :BAN00036: 36 0.679562 0.877182 0.00000000 :BAN00037: 37 0.699309 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2603 0.0329 2.1655 4.3544 0.0000 1.3547 1.1932 1.2995 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2005 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.288382 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6054 1.1505 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7413 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.458728 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092922238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421016154 Ry :2S 001: 2S -59.345696414 Ry :2PP001: 2P* -51.047786720 Ry :2P 001: 2P -50.130375628 Ry :3S 001: 3S -6.017367896 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.106 0.000 0.000 -862.106 :1S 002: 1S -2322.267886884 Ry :2S 002: 2S -355.324155805 Ry :2PP002: 2P* -332.849298109 Ry :2P 002: 2P -312.674359542 Ry :3S 002: 3S -70.068434678 Ry :3PP002: 3P* -60.830574474 Ry :3P 002: 3P -57.070267489 Ry :3DD002: 3D* -40.782131904 Ry :3D 002: 3D -39.995849814 Ry :4S 002: 4S -11.267868640 Ry :4PP002: 4P* -8.094108251 Ry :4P 002: 4P -7.380671728 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858543 0.000000 14883.098250 14888.956793 :RTO002: 2 114.701219 0.000000 226135.401744 226250.102962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245021 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006288 :DIS : CHARGE DISTANCE ( 0.0008255 for atom 1 spin 1) 0.0007272 :BIG check (qbig,qrms,qtot) 0.275D-03 0.519D-03 0.727D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0000861 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001453 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.5687 Expected 0.0966 Next 0.1591 All 0.5597 :INFO : Bounds 0.105D+00 0.200D+00 0.629D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 0.569 PRED 0.097 NEXT 0.159 :INFO : DMIXM and Projections 0.105D+00 0.159D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.207D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.932D-03 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.311 0.000 0.000 -47.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.311000000 partial forces ------- FeTe.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.32425 *10**21 V / m**2 V20 TOT/SRF= -0.28081 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16212 0.00000 0.00000 0.16212 0.00000 0.00000 0.00000 0.16212 0.00000 0.00000 0.16212 0.00000 0.00000 0.00000 -0.32425 0.00000 0.00000 -0.32425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.42048 *10**21 V / m**2 V20 TOT/SRF= -7.29235 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21024 0.00000 0.00000 4.21024 0.00000 0.00000 0.00000 4.21024 0.00000 0.00000 4.21024 0.00000 0.00000 0.00000 -8.42048 0.00000 0.00000 -8.42048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.728 0.000 0.000 813.728 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398759E-03 :DEN : DENSITY INTEGRALS = -12809.044410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48966 0.64145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22328 -0.48966 -0.73362 v5,v5c,v5x 0.13006 0.64145 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70149 v5,v5c,v5x 0.01100 0.71250 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290637 -3.5290637 -3.5218343 -3.5218343 -3.5204125 :EIG00006: -3.5188120 -2.2574450 -2.2574197 -2.2562060 -2.2561167 :EIG00011: -2.2559695 -2.2559695 -2.2557251 -2.2557251 -2.2546225 :EIG00016: -2.2545805 -0.4890908 -0.3860610 0.0059328 0.1519666 :EIG00021: 0.1873345 0.1873345 0.2044787 0.2762727 0.2762727 :EIG00026: 0.2853867 0.3167748 0.3708101 0.3893034 0.3893034 :EIG00031: 0.4144524 0.4577569 0.5913050 0.5913050 0.6901429 :EIG00036: 0.7931802 0.7966369 0.8607684 0.8607684 0.8678885 :EIG00041: 1.1333961 1.1475573 1.1559833 1.3369129 1.3369129 :EIG00046: 1.3717019 1.4053274 1.4336291 1.4336291 1.4612242 :EIG00051: 1.5464711 1.5464711 1.6408352 1.6982684 1.7050401 :EIG00056: 1.7050401 1.7075702 1.7298965 1.7628431 1.8655215 :EIG00061: 1.9272538 1.9272538 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155669 0.210344 2.00000000 :BAN00023: 23 0.181251 0.225062 2.00000000 :BAN00024: 24 0.209382 0.291170 2.00000000 :BAN00025: 25 0.238709 0.291170 2.00000000 :BAN00026: 26 0.239314 0.322057 2.00000000 :BAN00027: 27 0.264527 0.329242 2.00000000 :BAN00028: 28 0.272987 0.370819 1.96177626 :BAN00029: 29 0.314181 0.400324 1.89301776 :BAN00030: 30 0.315119 0.413577 1.81845315 :BAN00031: 31 0.345821 0.471237 0.21135856 :BAN00032: 32 0.346387 0.484643 0.11539427 :BAN00033: 33 0.420368 0.591305 0.00000000 :BAN00034: 34 0.420487 0.591305 0.00000000 :BAN00035: 35 0.678227 0.857381 0.00000000 :BAN00036: 36 0.679565 0.877183 0.00000000 :BAN00037: 37 0.699309 0.914527 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2603 0.0329 2.1655 4.3544 0.0000 1.3547 1.1932 1.2995 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2005 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.289780 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6054 1.1505 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7413 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.458770 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092747017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421010796 Ry :2S 001: 2S -59.345690025 Ry :2PP001: 2P* -51.047780440 Ry :2P 001: 2P -50.130369338 Ry :3S 001: 3S -6.017360539 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.264 0.000 0.000 -861.264 :1S 002: 1S -2322.267891450 Ry :2S 002: 2S -355.324160169 Ry :2PP002: 2P* -332.849302529 Ry :2P 002: 2P -312.674363946 Ry :3S 002: 3S -70.068438358 Ry :3PP002: 3P* -60.830578183 Ry :3P 002: 3P -57.070271166 Ry :3DD002: 3D* -40.782135677 Ry :3D 002: 3D -39.995853576 Ry :4S 002: 4S -11.267871140 Ry :4PP002: 4P* -8.094110651 Ry :4P 002: 4P -7.380674050 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858490 0.000000 14883.098185 14888.956675 :RTO002: 2 114.701133 0.000000 226135.402217 226250.103350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006121 :DIS : CHARGE DISTANCE ( 0.0007945 for atom 1 spin 1) 0.0007033 :BIG check (qbig,qrms,qtot) 0.265D-03 0.501D-03 0.703D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37603 DISTAN 0.0000837 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001395 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.9660 Expected 0.1591 Next 0.0680 All 0.9605 :INFO : Bounds 0.110D+00 0.200D+00 0.147D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.661 RED 0.966 PRED 0.159 NEXT 0.068 :INFO : DMIXM and Projections 0.110D+00 0.680D-01 :DIRP : |BROYD|= 0.534D-03 |PRATT|= 0.209D-03 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.880D-03 |PRATT|= 0.932D-03 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.536 0.000 0.000 -47.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.536000000 partial forces ------- FeTe.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.31405 *10**21 V / m**2 V20 TOT/SRF= -0.27198 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15703 0.00000 0.00000 0.15703 0.00000 0.00000 0.00000 0.15703 0.00000 0.00000 0.15703 0.00000 0.00000 0.00000 -0.31405 0.00000 0.00000 -0.31405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.42784 *10**21 V / m**2 V20 TOT/SRF= -7.29873 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21392 0.00000 0.00000 4.21392 0.00000 0.00000 0.00000 4.21392 0.00000 0.00000 4.21392 0.00000 0.00000 0.00000 -8.42784 0.00000 0.00000 -8.42784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.675 0.000 0.000 810.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395047E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395047E-03 :DEN : DENSITY INTEGRALS = -12809.043232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48962 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22323 -0.48962 -0.73362 v5,v5c,v5x 0.13001 0.64141 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290400 -3.5290400 -3.5218106 -3.5218106 -3.5204111 :EIG00006: -3.5188107 -2.2574565 -2.2574312 -2.2562170 -2.2561278 :EIG00011: -2.2559783 -2.2559783 -2.2557339 -2.2557339 -2.2546302 :EIG00016: -2.2545882 -0.4890853 -0.3860553 0.0059368 0.1519919 :EIG00021: 0.1873488 0.1873488 0.2045087 0.2762833 0.2762833 :EIG00026: 0.2853907 0.3167828 0.3708392 0.3893109 0.3893109 :EIG00031: 0.4144799 0.4577513 0.5913036 0.5913036 0.6901588 :EIG00036: 0.7932031 0.7966336 0.8607759 0.8607759 0.8678909 :EIG00041: 1.1334025 1.1475571 1.1559698 1.3369250 1.3369250 :EIG00046: 1.3716845 1.4053171 1.4336195 1.4336195 1.4612284 :EIG00051: 1.5464727 1.5464727 1.6408611 1.6982620 1.7050406 :EIG00056: 1.7050406 1.7075863 1.7298961 1.7628790 1.8655296 :EIG00061: 1.9272499 1.9272499 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155678 0.210348 2.00000000 :BAN00023: 23 0.181257 0.225070 2.00000000 :BAN00024: 24 0.209383 0.291184 2.00000000 :BAN00025: 25 0.238726 0.291184 2.00000000 :BAN00026: 26 0.239331 0.322068 2.00000000 :BAN00027: 27 0.264552 0.329243 2.00000000 :BAN00028: 28 0.273004 0.370848 1.96180183 :BAN00029: 29 0.314200 0.400332 1.89286171 :BAN00030: 30 0.315142 0.413587 1.81845375 :BAN00031: 31 0.345835 0.471242 0.21146631 :BAN00032: 32 0.346401 0.484645 0.11541640 :BAN00033: 33 0.420377 0.591304 0.00000000 :BAN00034: 34 0.420495 0.591304 0.00000000 :BAN00035: 35 0.678236 0.857381 0.00000000 :BAN00036: 36 0.679573 0.877186 0.00000000 :BAN00037: 37 0.699310 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2602 0.0328 2.1655 4.3544 0.0000 1.3547 1.1931 1.2995 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2004 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.295903 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6054 1.1505 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7414 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.457708 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092398610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421017609 Ry :2S 001: 2S -59.345690462 Ry :2PP001: 2P* -51.047781851 Ry :2P 001: 2P -50.130370659 Ry :3S 001: 3S -6.017345238 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.860 0.000 0.000 -858.860 :1S 002: 1S -2322.267925046 Ry :2S 002: 2S -355.324188846 Ry :2PP002: 2P* -332.849332260 Ry :2P 002: 2P -312.674393366 Ry :3S 002: 3S -70.068457942 Ry :3PP002: 3P* -60.830598144 Ry :3P 002: 3P -57.070290778 Ry :3DD002: 3D* -40.782156349 Ry :3D 002: 3D -39.995874120 Ry :4S 002: 4S -11.267882941 Ry :4PP002: 4P* -8.094122045 Ry :4P 002: 4P -7.380685100 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858274 0.000000 14883.098172 14888.956446 :RTO002: 2 114.700895 0.000000 226135.404589 226250.105484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005597 :DIS : CHARGE DISTANCE ( 0.0007018 for atom 1 spin 1) 0.0006308 :BIG check (qbig,qrms,qtot) 0.234D-03 0.449D-03 0.631D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0000775 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001234 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9050 Expected 0.0680 Next 0.1196 All 0.8870 :INFO : Bounds 0.124D+00 0.200D+00 0.836D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.012 RED 0.905 PRED 0.068 NEXT 0.120 :INFO : DMIXM and Projections 0.124D+00 0.120D+00 :DIRP : |BROYD|= 0.969D-03 |PRATT|= 0.239D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.302D-02 |PRATT|= 0.937D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.185 0.000 0.000 -48.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.185000000 partial forces ------- FeTe.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.30672 *10**21 V / m**2 V20 TOT/SRF= -0.26563 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15336 0.00000 0.00000 0.15336 0.00000 0.00000 0.00000 0.15336 0.00000 0.00000 0.15336 0.00000 0.00000 0.00000 -0.30672 0.00000 0.00000 -0.30672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41792 *10**21 V / m**2 V20 TOT/SRF= -7.29014 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20896 0.00000 0.00000 4.20896 0.00000 0.00000 0.00000 4.20896 0.00000 0.00000 4.20896 0.00000 0.00000 0.00000 -8.41792 0.00000 0.00000 -8.41792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.087 0.000 0.000 812.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395380E-03 :DEN : DENSITY INTEGRALS = -12809.037093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48937 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22300 -0.48937 -0.73363 v5,v5c,v5x 0.12990 0.64130 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289189 -3.5289189 -3.5216895 -3.5216895 -3.5203455 :EIG00006: -3.5187450 -2.2575438 -2.2575185 -2.2563031 -2.2562139 :EIG00011: -2.2560530 -2.2560530 -2.2558086 -2.2558086 -2.2547022 :EIG00016: -2.2546603 -0.4891018 -0.3860841 0.0059738 0.1521068 :EIG00021: 0.1874118 0.1874118 0.2046527 0.2763164 0.2763164 :EIG00026: 0.2854402 0.3168417 0.3709779 0.3893569 0.3893569 :EIG00031: 0.4146133 0.4577344 0.5912836 0.5912836 0.6901759 :EIG00036: 0.7932406 0.7966239 0.8608213 0.8608213 0.8678618 :EIG00041: 1.1334059 1.1475633 1.1559454 1.3369611 1.3369611 :EIG00046: 1.3716436 1.4052759 1.4335764 1.4335764 1.4612228 :EIG00051: 1.5464688 1.5464688 1.6408512 1.6982172 1.7050246 :EIG00056: 1.7050246 1.7076196 1.7299016 1.7629098 1.8655585 :EIG00061: 1.9272598 1.9272598 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155729 0.210380 2.00000000 :BAN00023: 23 0.181273 0.225065 2.00000000 :BAN00024: 24 0.209399 0.291239 2.00000000 :BAN00025: 25 0.238825 0.291239 2.00000000 :BAN00026: 26 0.239427 0.322139 2.00000000 :BAN00027: 27 0.264672 0.329272 2.00000000 :BAN00028: 28 0.273098 0.370987 1.96192640 :BAN00029: 29 0.314311 0.400375 1.89224002 :BAN00030: 30 0.315264 0.413630 1.81842029 :BAN00031: 31 0.345929 0.471267 0.21188539 :BAN00032: 32 0.346494 0.484661 0.11552790 :BAN00033: 33 0.420444 0.591284 0.00000000 :BAN00034: 34 0.420561 0.591284 0.00000000 :BAN00035: 35 0.678244 0.857380 0.00000000 :BAN00036: 36 0.679580 0.877193 0.00000000 :BAN00037: 37 0.699331 0.914570 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2595 0.0328 2.1655 4.3543 0.0000 1.3547 1.1927 1.2993 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4577 0.1818 6.1997 0.3013 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.309517 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6055 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7418 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.445267 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091293188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8218091794 = 26.1662000363 sum_i Sigma_oo(i)*n(i)/2= 81.8648295288 *n/2= 81.8878005788 :EORB -0.744687065596 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022250 Ry :2S 001: 2S -59.345673180 Ry :2PP001: 2P* -51.047768816 Ry :2P 001: 2P -50.130357232 Ry :3S 001: 3S -6.017246141 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.408 0.000 0.000 -860.408 :1S 002: 1S -2322.268075439 Ry :2S 002: 2S -355.324318065 Ry :2PP002: 2P* -332.849465555 Ry :2P 002: 2P -312.674525437 Ry :3S 002: 3S -70.068557035 Ry :3PP002: 3P* -60.830698492 Ry :3P 002: 3P -57.070390035 Ry :3DD002: 3D* -40.782258761 Ry :3D 002: 3D -39.995976126 Ry :4S 002: 4S -11.267964923 Ry :4PP002: 4P* -8.094203712 Ry :4P 002: 4P -7.380766415 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857111 0.000000 14883.099725 14888.956836 :RTO002: 2 114.702632 0.000000 226135.406672 226250.109304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0000401 for atom 1 spin 1) 0.0000325 :BIG check (qbig,qrms,qtot) 0.134D-04 0.236D-04 0.325D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37621 DISTAN 0.0000166 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000104 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.1633 Expected 0.1196 Next 0.9257 All 0.0966 :INFO : Bounds 0.248D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 3.684 RED 0.163 PRED 0.120 NEXT 0.926 :INFO : DMIXM and Projections 0.108D+00 0.926D+00 :DIRP : |BROYD|= 0.611D-04 |PRATT|= 0.412D-04 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.786D-04 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.321 0.000 0.000 -48.321 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.321 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.321000000 partial forces ------- FeTe.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.30539 *10**21 V / m**2 V20 TOT/SRF= -0.26447 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15269 0.00000 0.00000 0.15269 0.00000 0.00000 0.00000 0.15269 0.00000 0.00000 0.15269 0.00000 0.00000 0.00000 -0.30539 0.00000 0.00000 -0.30539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41498 *10**21 V / m**2 V20 TOT/SRF= -7.28759 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20749 0.00000 0.00000 4.20749 0.00000 0.00000 0.00000 4.20749 0.00000 0.00000 4.20749 0.00000 0.00000 0.00000 -8.41498 0.00000 0.00000 -8.41498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.251 0.000 0.000 812.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395580E-03 :DEN : DENSITY INTEGRALS = -12809.036843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12990 0.64130 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289187 -3.5289187 -3.5216893 -3.5216893 -3.5203475 :EIG00006: -3.5187470 -2.2575463 -2.2575210 -2.2563055 -2.2562163 :EIG00011: -2.2560566 -2.2560566 -2.2558122 -2.2558122 -2.2547063 :EIG00016: -2.2546643 -0.4891033 -0.3860860 0.0059733 0.1521072 :EIG00021: 0.1874112 0.1874112 0.2046539 0.2763155 0.2763155 :EIG00026: 0.2854393 0.3168408 0.3709786 0.3893564 0.3893564 :EIG00031: 0.4146142 0.4577334 0.5912825 0.5912825 0.6901752 :EIG00036: 0.7932400 0.7966235 0.8608216 0.8608216 0.8678617 :EIG00041: 1.1334054 1.1475632 1.1559447 1.3369612 1.3369612 :EIG00046: 1.3716416 1.4052751 1.4335756 1.4335756 1.4612222 :EIG00051: 1.5464679 1.5464679 1.6408519 1.6982165 1.7050242 :EIG00056: 1.7050242 1.7076193 1.7299008 1.7629100 1.8655577 :EIG00061: 1.9272597 1.9272597 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155729 0.210379 2.00000000 :BAN00023: 23 0.181272 0.225065 2.00000000 :BAN00024: 24 0.209398 0.291238 2.00000000 :BAN00025: 25 0.238826 0.291238 2.00000000 :BAN00026: 26 0.239427 0.322138 2.00000000 :BAN00027: 27 0.264673 0.329271 2.00000000 :BAN00028: 28 0.273098 0.370988 1.96192761 :BAN00029: 29 0.314311 0.400374 1.89223103 :BAN00030: 30 0.315264 0.413630 1.81841989 :BAN00031: 31 0.345929 0.471266 0.21189237 :BAN00032: 32 0.346494 0.484661 0.11552910 :BAN00033: 33 0.420443 0.591282 0.00000000 :BAN00034: 34 0.420560 0.591282 0.00000000 :BAN00035: 35 0.678244 0.857379 0.00000000 :BAN00036: 36 0.679579 0.877192 0.00000000 :BAN00037: 37 0.699331 0.914570 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.298300 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.481683 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091014282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421029792 Ry :2S 001: 2S -59.345678525 Ry :2PP001: 2P* -51.047774470 Ry :2P 001: 2P -50.130362857 Ry :3S 001: 3S -6.017246838 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.506 0.000 0.000 -860.506 :1S 002: 1S -2322.268071532 Ry :2S 002: 2S -355.324316084 Ry :2PP002: 2P* -332.849463165 Ry :2P 002: 2P -312.674523167 Ry :3S 002: 3S -70.068558402 Ry :3PP002: 3P* -60.830699722 Ry :3P 002: 3P -57.070391386 Ry :3DD002: 3D* -40.782259737 Ry :3D 002: 3D -39.995977149 Ry :4S 002: 4S -11.267968150 Ry :4PP002: 4P* -8.094206946 Ry :4P 002: 4P -7.380769671 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856342 0.000000 14883.099821 14888.956164 :RTO002: 2 114.708963 0.000000 226135.406491 226250.115453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000573 :DIS : CHARGE DISTANCE ( 0.0002469 for atom 1 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.823D-04 0.127D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0000681 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000717 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 5.6526 Expected 0.9257 Next 0.1499 All 6.2535 :INFO : Bounds 0.540D-01 0.200D+00 0.667D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.587 RED 5.653 PRED 0.926 NEXT 0.150 :INFO : DMIXM and Projections 0.540D-01 0.150D+00 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.821D-04 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.799D-04 |PRATT|= 0.244D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.255 0.000 0.000 -48.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.255000000 partial forces ------- FeTe.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.30618 *10**21 V / m**2 V20 TOT/SRF= -0.26516 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15309 0.00000 0.00000 0.15309 0.00000 0.00000 0.00000 0.15309 0.00000 0.00000 0.15309 0.00000 0.00000 0.00000 -0.30618 0.00000 0.00000 -0.30618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41616 *10**21 V / m**2 V20 TOT/SRF= -7.28861 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20808 0.00000 0.00000 4.20808 0.00000 0.00000 0.00000 4.20808 0.00000 0.00000 4.20808 0.00000 0.00000 0.00000 -8.41616 0.00000 0.00000 -8.41616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.116 0.000 0.000 812.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395685E-03 :DEN : DENSITY INTEGRALS = -12809.036882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12990 0.64130 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289173 -3.5289173 -3.5216879 -3.5216879 -3.5203465 :EIG00006: -3.5187460 -2.2575460 -2.2575207 -2.2563053 -2.2562160 :EIG00011: -2.2560558 -2.2560558 -2.2558114 -2.2558114 -2.2547053 :EIG00016: -2.2546633 -0.4891027 -0.3860853 0.0059737 0.1521083 :EIG00021: 0.1874122 0.1874122 0.2046552 0.2763163 0.2763163 :EIG00026: 0.2854400 0.3168417 0.3709800 0.3893571 0.3893571 :EIG00031: 0.4146155 0.4577332 0.5912828 0.5912828 0.6901757 :EIG00036: 0.7932404 0.7966236 0.8608219 0.8608219 0.8678617 :EIG00041: 1.1334053 1.1475630 1.1559450 1.3369618 1.3369618 :EIG00046: 1.3716422 1.4052753 1.4335755 1.4335755 1.4612229 :EIG00051: 1.5464679 1.5464679 1.6408500 1.6982163 1.7050242 :EIG00056: 1.7050242 1.7076197 1.7299012 1.7629091 1.8655581 :EIG00061: 1.9272600 1.9272600 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155729 0.210380 2.00000000 :BAN00023: 23 0.181273 0.225065 2.00000000 :BAN00024: 24 0.209398 0.291239 2.00000000 :BAN00025: 25 0.238827 0.291239 2.00000000 :BAN00026: 26 0.239428 0.322139 2.00000000 :BAN00027: 27 0.264674 0.329272 2.00000000 :BAN00028: 28 0.273099 0.370989 1.96192881 :BAN00029: 29 0.314312 0.400375 1.89222578 :BAN00030: 30 0.315265 0.413631 1.81841961 :BAN00031: 31 0.345930 0.471267 0.21189568 :BAN00032: 32 0.346495 0.484661 0.11553012 :BAN00033: 33 0.420444 0.591283 0.00000000 :BAN00034: 34 0.420561 0.591283 0.00000000 :BAN00035: 35 0.678244 0.857379 0.00000000 :BAN00036: 36 0.679579 0.877192 0.00000000 :BAN00037: 37 0.699331 0.914571 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.298397 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.481485 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090964093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421026238 Ry :2S 001: 2S -59.345676099 Ry :2PP001: 2P* -51.047771923 Ry :2P 001: 2P -50.130360321 Ry :3S 001: 3S -6.017245563 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.434 0.000 0.000 -860.434 :1S 002: 1S -2322.268074958 Ry :2S 002: 2S -355.324318458 Ry :2PP002: 2P* -332.849465759 Ry :2P 002: 2P -312.674525697 Ry :3S 002: 3S -70.068558974 Ry :3PP002: 3P* -60.830700369 Ry :3P 002: 3P -57.070391965 Ry :3DD002: 3D* -40.782260520 Ry :3D 002: 3D -39.995977906 Ry :4S 002: 4S -11.267967577 Ry :4PP002: 4P* -8.094206362 Ry :4P 002: 4P -7.380769069 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856338 0.000000 14883.099828 14888.956166 :RTO002: 2 114.708907 0.000000 226135.406537 226250.115444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0002430 for atom 1 spin 1) 0.0001500 :BIG check (qbig,qrms,qtot) 0.810D-04 0.125D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37620 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000708 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9928 Expected 0.1499 Next 0.1110 All 0.9888 :INFO : Bounds 0.546D-01 0.200D+00 0.901D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.488 RED 0.993 PRED 0.150 NEXT 0.111 :INFO : DMIXM and Projections 0.546D-01 0.111D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.806D-04 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.458D-03 |PRATT|= 0.243D-03 ANGLE= 111.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.318 0.000 0.000 -48.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.318000000 partial forces ------- FeTe.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.30218 *10**21 V / m**2 V20 TOT/SRF= -0.26169 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15109 0.00000 0.00000 0.15109 0.00000 0.00000 0.00000 0.15109 0.00000 0.00000 0.15109 0.00000 0.00000 0.00000 -0.30218 0.00000 0.00000 -0.30218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40970 *10**21 V / m**2 V20 TOT/SRF= -7.28301 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20485 0.00000 0.00000 4.20485 0.00000 0.00000 0.00000 4.20485 0.00000 0.00000 4.20485 0.00000 0.00000 0.00000 -8.40970 0.00000 0.00000 -8.40970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.750 0.000 0.000 812.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395127E-03 :DEN : DENSITY INTEGRALS = -12809.036815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12990 0.64131 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289211 -3.5289211 -3.5216918 -3.5216918 -3.5203481 :EIG00006: -3.5187476 -2.2575481 -2.2575228 -2.2563071 -2.2562178 :EIG00011: -2.2560602 -2.2560602 -2.2558158 -2.2558158 -2.2547107 :EIG00016: -2.2546687 -0.4891057 -0.3860889 0.0059724 0.1521045 :EIG00021: 0.1874091 0.1874091 0.2046512 0.2763135 0.2763135 :EIG00026: 0.2854383 0.3168394 0.3709758 0.3893553 0.3893553 :EIG00031: 0.4146115 0.4577342 0.5912819 0.5912819 0.6901736 :EIG00036: 0.7932394 0.7966230 0.8608211 0.8608211 0.8678618 :EIG00041: 1.1334063 1.1475643 1.1559432 1.3369595 1.3369595 :EIG00046: 1.3716389 1.4052741 1.4335753 1.4335753 1.4612192 :EIG00051: 1.5464682 1.5464682 1.6408598 1.6982167 1.7050242 :EIG00056: 1.7050242 1.7076184 1.7298996 1.7629144 1.8655567 :EIG00061: 1.9272586 1.9272586 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210378 2.00000000 :BAN00023: 23 0.181271 0.225063 2.00000000 :BAN00024: 24 0.209397 0.291236 2.00000000 :BAN00025: 25 0.238824 0.291236 2.00000000 :BAN00026: 26 0.239425 0.322137 2.00000000 :BAN00027: 27 0.264671 0.329271 2.00000000 :BAN00028: 28 0.273096 0.370985 1.96192517 :BAN00029: 29 0.314309 0.400373 1.89224399 :BAN00030: 30 0.315262 0.413628 1.81842030 :BAN00031: 31 0.345927 0.471265 0.21188287 :BAN00032: 32 0.346492 0.484660 0.11552766 :BAN00033: 33 0.420442 0.591282 0.00000000 :BAN00034: 34 0.420559 0.591282 0.00000000 :BAN00035: 35 0.678246 0.857379 0.00000000 :BAN00036: 36 0.679581 0.877191 0.00000000 :BAN00037: 37 0.699330 0.914570 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1925 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.297746 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.482267 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091147765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421039042 Ry :2S 001: 2S -59.345683550 Ry :2PP001: 2P* -51.047779912 Ry :2P 001: 2P -50.130368260 Ry :3S 001: 3S -6.017248650 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.768 0.000 0.000 -860.768 :1S 002: 1S -2322.268058829 Ry :2S 002: 2S -355.324307386 Ry :2PP002: 2P* -332.849453625 Ry :2P 002: 2P -312.674513876 Ry :3S 002: 3S -70.068556642 Ry :3PP002: 3P* -60.830697674 Ry :3P 002: 3P -57.070389598 Ry :3DD002: 3D* -40.782257166 Ry :3D 002: 3D -39.995974673 Ry :4S 002: 4S -11.267970915 Ry :4PP002: 4P* -8.094209761 Ry :4P 002: 4P -7.380772557 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856348 0.000000 14883.099749 14888.956096 :RTO002: 2 114.709194 0.000000 226135.406315 226250.115509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000554 :DIS : CHARGE DISTANCE ( 0.0002478 for atom 1 spin 1) 0.0001516 :BIG check (qbig,qrms,qtot) 0.826D-04 0.127D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0000703 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000751 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 1.0476 Expected 0.1110 Next 0.1065 All 1.0577 :INFO : Bounds 0.516D-01 0.200D+00 0.939D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.405 RED 1.048 PRED 0.111 NEXT 0.107 :INFO : DMIXM and Projections 0.516D-01 0.107D+00 :DIRP : |BROYD|= 0.982D-05 |PRATT|= 0.769D-04 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.243D-03 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.018 0.000 0.000 -48.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.018000000 partial forces ------- FeTe.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.30248 *10**21 V / m**2 V20 TOT/SRF= -0.26196 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15124 0.00000 0.00000 0.15124 0.00000 0.00000 0.00000 0.15124 0.00000 0.00000 0.15124 0.00000 0.00000 0.00000 -0.30248 0.00000 0.00000 -0.30248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41016 *10**21 V / m**2 V20 TOT/SRF= -7.28341 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20508 0.00000 0.00000 4.20508 0.00000 0.00000 0.00000 4.20508 0.00000 0.00000 4.20508 0.00000 0.00000 0.00000 -8.41016 0.00000 0.00000 -8.41016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.813 0.000 0.000 812.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395135E-03 :DEN : DENSITY INTEGRALS = -12809.036794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12990 0.64131 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289213 -3.5289213 -3.5216920 -3.5216920 -3.5203481 :EIG00006: -3.5187476 -2.2575481 -2.2575228 -2.2563070 -2.2562178 :EIG00011: -2.2560599 -2.2560599 -2.2558155 -2.2558155 -2.2547103 :EIG00016: -2.2546683 -0.4891057 -0.3860889 0.0059726 0.1521045 :EIG00021: 0.1874090 0.1874090 0.2046510 0.2763135 0.2763135 :EIG00026: 0.2854383 0.3168392 0.3709757 0.3893552 0.3893552 :EIG00031: 0.4146113 0.4577345 0.5912819 0.5912819 0.6901736 :EIG00036: 0.7932392 0.7966229 0.8608211 0.8608211 0.8678615 :EIG00041: 1.1334062 1.1475644 1.1559434 1.3369594 1.3369594 :EIG00046: 1.3716394 1.4052741 1.4335754 1.4335754 1.4612191 :EIG00051: 1.5464683 1.5464683 1.6408594 1.6982167 1.7050242 :EIG00056: 1.7050242 1.7076183 1.7298997 1.7629141 1.8655569 :EIG00061: 1.9272587 1.9272587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155728 0.210379 2.00000000 :BAN00023: 23 0.181271 0.225063 2.00000000 :BAN00024: 24 0.209397 0.291236 2.00000000 :BAN00025: 25 0.238824 0.291236 2.00000000 :BAN00026: 26 0.239425 0.322137 2.00000000 :BAN00027: 27 0.264670 0.329271 2.00000000 :BAN00028: 28 0.273096 0.370985 1.96192493 :BAN00029: 29 0.314308 0.400373 1.89224465 :BAN00030: 30 0.315262 0.413628 1.81842053 :BAN00031: 31 0.345927 0.471265 0.21188255 :BAN00032: 32 0.346492 0.484660 0.11552734 :BAN00033: 33 0.420442 0.591282 0.00000000 :BAN00034: 34 0.420559 0.591282 0.00000000 :BAN00035: 35 0.678246 0.857379 0.00000000 :BAN00036: 36 0.679581 0.877192 0.00000000 :BAN00037: 37 0.699330 0.914570 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1925 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.297708 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.482133 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091146739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421038933 Ry :2S 001: 2S -59.345683593 Ry :2PP001: 2P* -51.047779944 Ry :2P 001: 2P -50.130368293 Ry :3S 001: 3S -6.017248768 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.824 0.000 0.000 -860.824 :1S 002: 1S -2322.268060044 Ry :2S 002: 2S -355.324308187 Ry :2PP002: 2P* -332.849454511 Ry :2P 002: 2P -312.674514737 Ry :3S 002: 3S -70.068556775 Ry :3PP002: 3P* -60.830697834 Ry :3P 002: 3P -57.070389735 Ry :3DD002: 3D* -40.782257375 Ry :3D 002: 3D -39.995974873 Ry :4S 002: 4S -11.267970715 Ry :4PP002: 4P* -8.094209563 Ry :4P 002: 4P -7.380772357 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856349 0.000000 14883.099750 14888.956099 :RTO002: 2 114.709192 0.000000 226135.406336 226250.115528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0002483 for atom 1 spin 1) 0.0001520 :BIG check (qbig,qrms,qtot) 0.828D-04 0.127D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000753 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 1.0020 Expected 0.1065 Next 0.0759 All 1.0026 :INFO : Bounds 0.515D-01 0.200D+00 0.132D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.324 RED 1.002 PRED 0.107 NEXT 0.076 :INFO : DMIXM and Projections 0.515D-01 0.759D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.750D-04 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.436D-03 |PRATT|= 0.242D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.011 0.000 0.000 -48.011 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.011 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.011000000 partial forces ------- FeTe.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29984 *10**21 V / m**2 V20 TOT/SRF= -0.25967 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14992 0.00000 0.00000 0.14992 0.00000 0.00000 0.00000 0.14992 0.00000 0.00000 0.14992 0.00000 0.00000 0.00000 -0.29984 0.00000 0.00000 -0.29984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40530 *10**21 V / m**2 V20 TOT/SRF= -7.27920 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20265 0.00000 0.00000 4.20265 0.00000 0.00000 0.00000 4.20265 0.00000 0.00000 4.20265 0.00000 0.00000 0.00000 -8.40530 0.00000 0.00000 -8.40530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.351 0.000 0.000 811.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395531E-03 :DEN : DENSITY INTEGRALS = -12809.037333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70154 v5,v5c,v5x 0.01099 0.71252 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289160 -3.5289160 -3.5216866 -3.5216866 -3.5203466 :EIG00006: -3.5187461 -2.2575463 -2.2575209 -2.2563053 -2.2562161 :EIG00011: -2.2560617 -2.2560617 -2.2558173 -2.2558173 -2.2547132 :EIG00016: -2.2546713 -0.4891043 -0.3860868 0.0059691 0.1521064 :EIG00021: 0.1874128 0.1874128 0.2046561 0.2763164 0.2763164 :EIG00026: 0.2854399 0.3168432 0.3709806 0.3893577 0.3893577 :EIG00031: 0.4146172 0.4577295 0.5912840 0.5912840 0.6901758 :EIG00036: 0.7932419 0.7966251 0.8608199 0.8608199 0.8678669 :EIG00041: 1.1334060 1.1475622 1.1559420 1.3369621 1.3369621 :EIG00046: 1.3716337 1.4052750 1.4335750 1.4335750 1.4612235 :EIG00051: 1.5464662 1.5464662 1.6408593 1.6982174 1.7050252 :EIG00056: 1.7050252 1.7076209 1.7298993 1.7629151 1.8655544 :EIG00061: 1.9272584 1.9272584 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155725 0.210376 2.00000000 :BAN00023: 23 0.181274 0.225067 2.00000000 :BAN00024: 24 0.209395 0.291240 2.00000000 :BAN00025: 25 0.238827 0.291240 2.00000000 :BAN00026: 26 0.239428 0.322140 2.00000000 :BAN00027: 27 0.264674 0.329271 2.00000000 :BAN00028: 28 0.273099 0.370990 1.96193102 :BAN00029: 29 0.314312 0.400375 1.89222435 :BAN00030: 30 0.315266 0.413631 1.81841617 :BAN00031: 31 0.345930 0.471266 0.21189396 :BAN00032: 32 0.346495 0.484660 0.11553450 :BAN00033: 33 0.420444 0.591284 0.00000000 :BAN00034: 34 0.420562 0.591284 0.00000000 :BAN00035: 35 0.678246 0.857377 0.00000000 :BAN00036: 36 0.679582 0.877190 0.00000000 :BAN00037: 37 0.699330 0.914572 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.298656 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484170 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091044209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421031176 Ry :2S 001: 2S -59.345676922 Ry :2PP001: 2P* -51.047773051 Ry :2P 001: 2P -50.130361419 Ry :3S 001: 3S -6.017244658 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.665 0.000 0.000 -859.665 :1S 002: 1S -2322.268046373 Ry :2S 002: 2S -355.324299113 Ry :2PP002: 2P* -332.849444505 Ry :2P 002: 2P -312.674505008 Ry :3S 002: 3S -70.068554760 Ry :3PP002: 3P* -60.830695531 Ry :3P 002: 3P -57.070387670 Ry :3DD002: 3D* -40.782254570 Ry :3D 002: 3D -39.995972161 Ry :4S 002: 4S -11.267971511 Ry :4PP002: 4P* -8.094210309 Ry :4P 002: 4P -7.380773094 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856324 0.000000 14883.099773 14888.956097 :RTO002: 2 114.709059 0.000000 226135.405957 226250.115015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0002327 for atom 1 spin 1) 0.0001430 :BIG check (qbig,qrms,qtot) 0.776D-04 0.119D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0000674 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000684 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.9334 Expected 0.0759 Next 0.0820 All 0.9131 :INFO : Bounds 0.564D-01 0.200D+00 0.122D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.239 RED 0.933 PRED 0.076 NEXT 0.082 :INFO : DMIXM and Projections 0.564D-01 0.820D-01 :DIRP : |BROYD|= 0.551D-05 |PRATT|= 0.767D-04 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.129D-04 |PRATT|= 0.241D-03 ANGLE= 73.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.314 0.000 0.000 -48.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.314000000 partial forces ------- FeTe.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29974 *10**21 V / m**2 V20 TOT/SRF= -0.25958 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14987 0.00000 0.00000 0.14987 0.00000 0.00000 0.00000 0.14987 0.00000 0.00000 0.14987 0.00000 0.00000 0.00000 -0.29974 0.00000 0.00000 -0.29974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40502 *10**21 V / m**2 V20 TOT/SRF= -7.27896 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20251 0.00000 0.00000 4.20251 0.00000 0.00000 0.00000 4.20251 0.00000 0.00000 4.20251 0.00000 0.00000 0.00000 -8.40502 0.00000 0.00000 -8.40502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.324 0.000 0.000 811.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455390E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395558E-03 :DEN : DENSITY INTEGRALS = -12809.037347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22299 -0.48936 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70154 v5,v5c,v5x 0.01099 0.71252 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289159 -3.5289159 -3.5216865 -3.5216865 -3.5203469 :EIG00006: -3.5187464 -2.2575461 -2.2575208 -2.2563051 -2.2562159 :EIG00011: -2.2560616 -2.2560616 -2.2558172 -2.2558172 -2.2547132 :EIG00016: -2.2546712 -0.4891042 -0.3860867 0.0059691 0.1521066 :EIG00021: 0.1874128 0.1874128 0.2046563 0.2763164 0.2763164 :EIG00026: 0.2854397 0.3168430 0.3709808 0.3893577 0.3893577 :EIG00031: 0.4146174 0.4577294 0.5912840 0.5912840 0.6901758 :EIG00036: 0.7932419 0.7966251 0.8608200 0.8608200 0.8678669 :EIG00041: 1.1334059 1.1475621 1.1559419 1.3369622 1.3369622 :EIG00046: 1.3716337 1.4052750 1.4335750 1.4335750 1.4612236 :EIG00051: 1.5464662 1.5464662 1.6408593 1.6982173 1.7050252 :EIG00056: 1.7050252 1.7076210 1.7298994 1.7629151 1.8655544 :EIG00061: 1.9272584 1.9272584 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155725 0.210376 2.00000000 :BAN00023: 23 0.181274 0.225067 2.00000000 :BAN00024: 24 0.209395 0.291240 2.00000000 :BAN00025: 25 0.238827 0.291240 2.00000000 :BAN00026: 26 0.239428 0.322140 2.00000000 :BAN00027: 27 0.264674 0.329271 2.00000000 :BAN00028: 28 0.273099 0.370990 1.96193118 :BAN00029: 29 0.314312 0.400375 1.89222278 :BAN00030: 30 0.315266 0.413631 1.81841626 :BAN00031: 31 0.345930 0.471266 0.21189519 :BAN00032: 32 0.346495 0.484660 0.11553460 :BAN00033: 33 0.420444 0.591284 0.00000000 :BAN00034: 34 0.420562 0.591284 0.00000000 :BAN00035: 35 0.678246 0.857377 0.00000000 :BAN00036: 36 0.679582 0.877190 0.00000000 :BAN00037: 37 0.699330 0.914572 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.298757 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484208 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -83.091039129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421031126 Ry :2S 001: 2S -59.345676982 Ry :2PP001: 2P* -51.047773097 Ry :2P 001: 2P -50.130361467 Ry :3S 001: 3S -6.017244698 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.644 0.000 0.000 -859.644 :1S 002: 1S -2322.268046183 Ry :2S 002: 2S -355.324298939 Ry :2PP002: 2P* -332.849444328 Ry :2P 002: 2P -312.674504831 Ry :3S 002: 3S -70.068554598 Ry :3PP002: 3P* -60.830695369 Ry :3P 002: 3P -57.070387508 Ry :3DD002: 3D* -40.782254408 Ry :3D 002: 3D -39.995971998 Ry :4S 002: 4S -11.267971355 Ry :4PP002: 4P* -8.094210155 Ry :4P 002: 4P -7.380772942 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856323 0.000000 14883.099784 14888.956108 :RTO002: 2 114.709048 0.000000 226135.405947 226250.114995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0002348 for atom 1 spin 1) 0.0001441 :BIG check (qbig,qrms,qtot) 0.783D-04 0.120D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0000675 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000685 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 1.0011 Expected 0.0820 Next 0.0693 All 1.0014 :INFO : Bounds 0.563D-01 0.200D+00 0.144D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.164 RED 1.001 PRED 0.082 NEXT 0.069 :INFO : DMIXM and Projections 0.563D-01 0.693D-01 :DIRP : |BROYD|= 0.754D-04 |PRATT|= 0.749D-04 ANGLE= 133.9 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.241D-03 ANGLE= 122.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250828 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.320 0.000 0.000 -48.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.320000000 partial forces ------- FeTe.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29955 *10**21 V / m**2 V20 TOT/SRF= -0.25942 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14978 0.00000 0.00000 0.14978 0.00000 0.00000 0.00000 0.14978 0.00000 0.00000 0.14978 0.00000 0.00000 0.00000 -0.29955 0.00000 0.00000 -0.29955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40215 *10**21 V / m**2 V20 TOT/SRF= -7.27648 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20108 0.00000 0.00000 4.20108 0.00000 0.00000 0.00000 4.20108 0.00000 0.00000 4.20108 0.00000 0.00000 0.00000 -8.40215 0.00000 0.00000 -8.40215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.391 0.000 0.000 811.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395864E-03 :DEN : DENSITY INTEGRALS = -12809.037565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48935 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22298 -0.48935 -0.73362 v5,v5c,v5x 0.12989 0.64129 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289137 -3.5289137 -3.5216843 -3.5216843 -3.5203468 :EIG00006: -3.5187463 -2.2575445 -2.2575192 -2.2563034 -2.2562142 :EIG00011: -2.2560599 -2.2560599 -2.2558155 -2.2558155 -2.2547116 :EIG00016: -2.2546696 -0.4891041 -0.3860867 0.0059705 0.1521089 :EIG00021: 0.1874132 0.1874132 0.2046589 0.2763167 0.2763167 :EIG00026: 0.2854397 0.3168426 0.3709834 0.3893582 0.3893582 :EIG00031: 0.4146197 0.4577298 0.5912839 0.5912839 0.6901758 :EIG00036: 0.7932421 0.7966243 0.8608213 0.8608213 0.8678651 :EIG00041: 1.1334056 1.1475623 1.1559413 1.3369622 1.3369622 :EIG00046: 1.3716340 1.4052746 1.4335748 1.4335748 1.4612232 :EIG00051: 1.5464666 1.5464666 1.6408575 1.6982160 1.7050246 :EIG00056: 1.7050246 1.7076213 1.7299001 1.7629143 1.8655551 :EIG00061: 1.9272587 1.9272587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210377 2.00000000 :BAN00023: 23 0.181274 0.225067 2.00000000 :BAN00024: 24 0.209396 0.291240 2.00000000 :BAN00025: 25 0.238828 0.291240 2.00000000 :BAN00026: 26 0.239430 0.322140 2.00000000 :BAN00027: 27 0.264676 0.329271 2.00000000 :BAN00028: 28 0.273100 0.370993 1.96193313 :BAN00029: 29 0.314313 0.400376 1.89220723 :BAN00030: 30 0.315267 0.413632 1.81841750 :BAN00031: 31 0.345931 0.471266 0.21190605 :BAN00032: 32 0.346496 0.484661 0.11553609 :BAN00033: 33 0.420445 0.591284 0.00000000 :BAN00034: 34 0.420562 0.591284 0.00000000 :BAN00035: 35 0.678246 0.857378 0.00000000 :BAN00036: 36 0.679581 0.877191 0.00000000 :BAN00037: 37 0.699330 0.914572 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.299273 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484040 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090968923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421026645 Ry :2S 001: 2S -59.345674070 Ry :2PP001: 2P* -51.047769967 Ry :2P 001: 2P -50.130358356 Ry :3S 001: 3S -6.017243190 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.710 0.000 0.000 -859.710 :1S 002: 1S -2322.268047143 Ry :2S 002: 2S -355.324298964 Ry :2PP002: 2P* -332.849444545 Ry :2P 002: 2P -312.674504991 Ry :3S 002: 3S -70.068553097 Ry :3PP002: 3P* -60.830693931 Ry :3P 002: 3P -57.070386017 Ry :3DD002: 3D* -40.782253083 Ry :3D 002: 3D -39.995970653 Ry :4S 002: 4S -11.267969391 Ry :4PP002: 4P* -8.094208244 Ry :4P 002: 4P -7.380771063 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856313 0.000000 14883.099856 14888.956170 :RTO002: 2 114.708958 0.000000 226135.405860 226250.114817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250828 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0002272 for atom 1 spin 1) 0.0001400 :BIG check (qbig,qrms,qtot) 0.757D-04 0.117D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0000703 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000690 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 1.0240 Expected 0.0693 Next 0.0644 All 1.0098 :INFO : Bounds 0.558D-01 0.200D+00 0.155D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.089 RED 1.024 PRED 0.069 NEXT 0.064 :INFO : DMIXM and Projections 0.558D-01 0.644D-01 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.754D-04 ANGLE= 115.6 DEGREES :DIRB : |BROYD|= 0.495D-04 |PRATT|= 0.240D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.319 0.000 0.000 -48.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.319000000 partial forces ------- FeTe.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29915 *10**21 V / m**2 V20 TOT/SRF= -0.25907 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14958 0.00000 0.00000 0.14958 0.00000 0.00000 0.00000 0.14958 0.00000 0.00000 0.14958 0.00000 0.00000 0.00000 -0.29915 0.00000 0.00000 -0.29915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40158 *10**21 V / m**2 V20 TOT/SRF= -7.27598 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20079 0.00000 0.00000 4.20079 0.00000 0.00000 0.00000 4.20079 0.00000 0.00000 4.20079 0.00000 0.00000 0.00000 -8.40158 0.00000 0.00000 -8.40158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.250 0.000 0.000 811.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395825E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395825E-03 :DEN : DENSITY INTEGRALS = -12809.037636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48935 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22298 -0.48935 -0.73362 v5,v5c,v5x 0.12989 0.64129 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289146 -3.5289146 -3.5216852 -3.5216852 -3.5203490 :EIG00006: -3.5187485 -2.2575428 -2.2575175 -2.2563017 -2.2562125 :EIG00011: -2.2560582 -2.2560582 -2.2558138 -2.2558138 -2.2547099 :EIG00016: -2.2546679 -0.4891035 -0.3860859 0.0059705 0.1521086 :EIG00021: 0.1874124 0.1874124 0.2046583 0.2763163 0.2763163 :EIG00026: 0.2854383 0.3168410 0.3709827 0.3893575 0.3893575 :EIG00031: 0.4146189 0.4577299 0.5912838 0.5912838 0.6901762 :EIG00036: 0.7932424 0.7966238 0.8608213 0.8608213 0.8678650 :EIG00041: 1.1334055 1.1475622 1.1559408 1.3369621 1.3369621 :EIG00046: 1.3716341 1.4052746 1.4335750 1.4335750 1.4612234 :EIG00051: 1.5464668 1.5464668 1.6408581 1.6982159 1.7050246 :EIG00056: 1.7050246 1.7076215 1.7299002 1.7629151 1.8655552 :EIG00061: 1.9272583 1.9272583 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210377 2.00000000 :BAN00023: 23 0.181273 0.225067 2.00000000 :BAN00024: 24 0.209395 0.291239 2.00000000 :BAN00025: 25 0.238827 0.291239 2.00000000 :BAN00026: 26 0.239429 0.322139 2.00000000 :BAN00027: 27 0.264675 0.329270 2.00000000 :BAN00028: 28 0.273099 0.370992 1.96193242 :BAN00029: 29 0.314312 0.400375 1.89220547 :BAN00030: 30 0.315266 0.413631 1.81841885 :BAN00031: 31 0.345929 0.471266 0.21190819 :BAN00032: 32 0.346495 0.484660 0.11553506 :BAN00033: 33 0.420444 0.591284 0.00000000 :BAN00034: 34 0.420561 0.591284 0.00000000 :BAN00035: 35 0.678246 0.857378 0.00000000 :BAN00036: 36 0.679581 0.877191 0.00000000 :BAN00037: 37 0.699330 0.914572 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.299628 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484175 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090962055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421026565 Ry :2S 001: 2S -59.345674718 Ry :2PP001: 2P* -51.047770511 Ry :2P 001: 2P -50.130358909 Ry :3S 001: 3S -6.017244559 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.599 0.000 0.000 -859.599 :1S 002: 1S -2322.268047097 Ry :2S 002: 2S -355.324298529 Ry :2PP002: 2P* -332.849444198 Ry :2P 002: 2P -312.674504619 Ry :3S 002: 3S -70.068551864 Ry :3PP002: 3P* -60.830692731 Ry :3P 002: 3P -57.070384787 Ry :3DD002: 3D* -40.782251948 Ry :3D 002: 3D -39.995969507 Ry :4S 002: 4S -11.267967670 Ry :4PP002: 4P* -8.094206524 Ry :4P 002: 4P -7.380769340 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856320 0.000000 14883.099884 14888.956204 :RTO002: 2 114.708871 0.000000 226135.405923 226250.114794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000564 :DIS : CHARGE DISTANCE ( 0.0002365 for atom 1 spin 1) 0.0001464 :BIG check (qbig,qrms,qtot) 0.788D-04 0.122D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000698 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 1.0089 Expected 0.0644 Next 0.0646 All 1.0115 :INFO : Bounds 0.552D-01 0.200D+00 0.155D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.025 RED 1.009 PRED 0.064 NEXT 0.065 :INFO : DMIXM and Projections 0.552D-01 0.646D-01 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.734D-04 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.404D-04 |PRATT|= 0.240D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.349 0.000 0.000 -48.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.349000000 partial forces ------- FeTe.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29963 *10**21 V / m**2 V20 TOT/SRF= -0.25949 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14982 0.00000 0.00000 0.14982 0.00000 0.00000 0.00000 0.14982 0.00000 0.00000 0.14982 0.00000 0.00000 0.00000 -0.29963 0.00000 0.00000 -0.29963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40099 *10**21 V / m**2 V20 TOT/SRF= -7.27547 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20049 0.00000 0.00000 4.20049 0.00000 0.00000 0.00000 4.20049 0.00000 0.00000 4.20049 0.00000 0.00000 0.00000 -8.40099 0.00000 0.00000 -8.40099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.411 0.000 0.000 811.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396032E-03 :DEN : DENSITY INTEGRALS = -12809.037770 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48935 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22298 -0.48935 -0.73362 v5,v5c,v5x 0.12989 0.64129 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289146 -3.5289146 -3.5216852 -3.5216852 -3.5203479 :EIG00006: -3.5187474 -2.2575423 -2.2575170 -2.2563012 -2.2562120 :EIG00011: -2.2560578 -2.2560578 -2.2558134 -2.2558134 -2.2547096 :EIG00016: -2.2546676 -0.4891038 -0.3860863 0.0059706 0.1521081 :EIG00021: 0.1874123 0.1874123 0.2046578 0.2763162 0.2763162 :EIG00026: 0.2854389 0.3168414 0.3709824 0.3893577 0.3893577 :EIG00031: 0.4146187 0.4577302 0.5912841 0.5912841 0.6901755 :EIG00036: 0.7932415 0.7966241 0.8608212 0.8608212 0.8678647 :EIG00041: 1.1334053 1.1475623 1.1559415 1.3369616 1.3369616 :EIG00046: 1.3716349 1.4052751 1.4335754 1.4335754 1.4612231 :EIG00051: 1.5464669 1.5464669 1.6408565 1.6982161 1.7050246 :EIG00056: 1.7050246 1.7076209 1.7299004 1.7629132 1.8655549 :EIG00061: 1.9272587 1.9272587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210377 2.00000000 :BAN00023: 23 0.181273 0.225067 2.00000000 :BAN00024: 24 0.209396 0.291239 2.00000000 :BAN00025: 25 0.238827 0.291239 2.00000000 :BAN00026: 26 0.239429 0.322139 2.00000000 :BAN00027: 27 0.264675 0.329270 2.00000000 :BAN00028: 28 0.273099 0.370992 1.96193205 :BAN00029: 29 0.314312 0.400375 1.89220968 :BAN00030: 30 0.315266 0.413631 1.81841860 :BAN00031: 31 0.345930 0.471266 0.21190464 :BAN00032: 32 0.346495 0.484660 0.11553503 :BAN00033: 33 0.420445 0.591284 0.00000000 :BAN00034: 34 0.420562 0.591284 0.00000000 :BAN00035: 35 0.678246 0.857378 0.00000000 :BAN00036: 36 0.679581 0.877191 0.00000000 :BAN00037: 37 0.699330 0.914571 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.299316 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.484159 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000002 :SUM : SUM OF EIGENVALUES = -83.090950754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421024501 Ry :2S 001: 2S -59.345673048 Ry :2PP001: 2P* -51.047768774 Ry :2P 001: 2P -50.130357178 Ry :3S 001: 3S -6.017244082 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.726 0.000 0.000 -859.726 :1S 002: 1S -2322.268045133 Ry :2S 002: 2S -355.324296844 Ry :2PP002: 2P* -332.849442451 Ry :2P 002: 2P -312.674502890 Ry :3S 002: 3S -70.068550728 Ry :3PP002: 3P* -60.830691572 Ry :3P 002: 3P -57.070383650 Ry :3DD002: 3D* -40.782250745 Ry :3D 002: 3D -39.995968312 Ry :4S 002: 4S -11.267967084 Ry :4PP002: 4P* -8.094205971 Ry :4P 002: 4P -7.380768812 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856327 0.000000 14883.099870 14888.956197 :RTO002: 2 114.708887 0.000000 226135.405762 226250.114649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000563 :DIS : CHARGE DISTANCE ( 0.0002327 for atom 1 spin 1) 0.0001445 :BIG check (qbig,qrms,qtot) 0.776D-04 0.120D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0000709 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000695 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.9995 Expected 0.0646 Next 0.5164 All 0.9960 :INFO : Bounds 0.554D-01 0.200D+00 0.194D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.121 RED 1.000 PRED 0.065 NEXT 0.516 :INFO : DMIXM and Projections 0.554D-01 0.516D+00 :DIRP : |BROYD|= 0.729D-03 |PRATT|= 0.763D-04 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.240D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.315 0.000 0.000 -48.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.315000000 partial forces ------- FeTe.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40846E+00 :EFG001: EFG = -0.29708 *10**21 V / m**2 V20 TOT/SRF= -0.25728 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14854 0.00000 0.00000 0.14854 0.00000 0.00000 0.00000 0.14854 0.00000 0.00000 0.14854 0.00000 0.00000 0.00000 -0.29708 0.00000 0.00000 -0.29708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40173 *10**21 V / m**2 V20 TOT/SRF= -7.27611 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20086 0.00000 0.00000 4.20086 0.00000 0.00000 0.00000 4.20086 0.00000 0.00000 4.20086 0.00000 0.00000 0.00000 -8.40173 0.00000 0.00000 -8.40173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.385 0.000 0.000 804.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398449E-03 :DEN : DENSITY INTEGRALS = -12809.039698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22300 -0.48936 -0.73364 v5,v5c,v5x 0.12984 0.64122 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288849 -3.5288849 -3.5216552 -3.5216552 -3.5203316 :EIG00006: -3.5187311 -2.2575388 -2.2575134 -2.2562990 -2.2562099 :EIG00011: -2.2560669 -2.2560669 -2.2558225 -2.2558225 -2.2547215 :EIG00016: -2.2546795 -0.4890947 -0.3860733 0.0059534 0.1521179 :EIG00021: 0.1874358 0.1874358 0.2046840 0.2763348 0.2763348 :EIG00026: 0.2854541 0.3168697 0.3710087 0.3893734 0.3893734 :EIG00031: 0.4146510 0.4577054 0.5912963 0.5912963 0.6901862 :EIG00036: 0.7932527 0.7966397 0.8608133 0.8608133 0.8678935 :EIG00041: 1.1334032 1.1475502 1.1559441 1.3369776 1.3369776 :EIG00046: 1.3716163 1.4052832 1.4335752 1.4335752 1.4612495 :EIG00051: 1.5464555 1.5464555 1.6408384 1.6982237 1.7050305 :EIG00056: 1.7050305 1.7076318 1.7299005 1.7629037 1.8655438 :EIG00061: 1.9272615 1.9272615 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155714 0.210366 2.00000000 :BAN00023: 23 0.181293 0.225089 2.00000000 :BAN00024: 24 0.209387 0.291261 2.00000000 :BAN00025: 25 0.238848 0.291261 2.00000000 :BAN00026: 26 0.239449 0.322165 2.00000000 :BAN00027: 27 0.264695 0.329277 2.00000000 :BAN00028: 28 0.273119 0.371018 1.96196327 :BAN00029: 29 0.314334 0.400392 1.89212604 :BAN00030: 30 0.315289 0.413650 1.81839191 :BAN00031: 31 0.345951 0.471274 0.21194601 :BAN00032: 32 0.346516 0.484666 0.11557278 :BAN00033: 33 0.420464 0.591296 0.00000000 :BAN00034: 34 0.420581 0.591296 0.00000000 :BAN00035: 35 0.678245 0.857371 0.00000000 :BAN00036: 36 0.679580 0.877186 0.00000000 :BAN00037: 37 0.699332 0.914581 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86519 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2596 0.0328 2.1655 4.3544 0.0000 1.3557 1.1924 1.3000 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1817 6.1998 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.302752 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7419 0.1772 0.0543 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.491857 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090337490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8212197217 = 26.1665641275 sum_i Sigma_oo(i)*n(i)/2= 81.866733794 *n/2= 81.9210490174 :EORB -0.749661145044 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420977677 Ry :2S 001: 2S -59.345633701 Ry :2PP001: 2P* -51.047728459 Ry :2P 001: 2P -50.130316950 Ry :3S 001: 3S -6.017218383 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.408 0.000 0.000 -854.408 :1S 002: 1S -2322.268008277 Ry :2S 002: 2S -355.324275429 Ry :2PP002: 2P* -332.849417943 Ry :2P 002: 2P -312.674479303 Ry :3S 002: 3S -70.068552170 Ry :3PP002: 3P* -60.830692091 Ry :3P 002: 3P -57.070384902 Ry :3DD002: 3D* -40.782249669 Ry :3D 002: 3D -39.995967524 Ry :4S 002: 4S -11.267974134 Ry :4PP002: 4P* -8.094212580 Ry :4P 002: 4P -7.380775172 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856220 0.000000 14883.099873 14888.956093 :RTO002: 2 114.708338 0.000000 226135.404334 226250.112672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000550 :DIS : CHARGE DISTANCE ( 0.0001507 for atom 1 spin 1) 0.0001029 :BIG check (qbig,qrms,qtot) 0.502D-04 0.802D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37614 DISTAN 0.0000567 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000343 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.6644 Expected 0.5164 Next 0.9018 All 0.5297 :INFO : Bounds 0.105D+00 0.200D+00 0.111D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.004 RED 0.664 PRED 0.516 NEXT 0.902 :INFO : DMIXM and Projections 0.105D+00 0.902D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.111D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.240D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.023 0.000 0.000 -50.023 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.023 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.023000000 partial forces ------- FeTe.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40845E+00 :EFG001: EFG = -0.29735 *10**21 V / m**2 V20 TOT/SRF= -0.25751 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14868 0.00000 0.00000 0.14868 0.00000 0.00000 0.00000 0.14868 0.00000 0.00000 0.14868 0.00000 0.00000 0.00000 -0.29735 0.00000 0.00000 -0.29735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40495 *10**21 V / m**2 V20 TOT/SRF= -7.27890 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20247 0.00000 0.00000 4.20247 0.00000 0.00000 0.00000 4.20247 0.00000 0.00000 4.20247 0.00000 0.00000 0.00000 -8.40495 0.00000 0.00000 -8.40495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.165 0.000 0.000 806.165 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398815E-03 :DEN : DENSITY INTEGRALS = -12809.040599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22300 -0.48936 -0.73364 v5,v5c,v5x 0.12986 0.64123 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70151 v5,v5c,v5x 0.01100 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288774 -3.5288774 -3.5216477 -3.5216477 -3.5203265 :EIG00006: -3.5187259 -2.2575354 -2.2575101 -2.2562958 -2.2562067 :EIG00011: -2.2560625 -2.2560625 -2.2558181 -2.2558181 -2.2547167 :EIG00016: -2.2546747 -0.4890967 -0.3860759 0.0059560 0.1521195 :EIG00021: 0.1874358 0.1874358 0.2046869 0.2763346 0.2763346 :EIG00026: 0.2854582 0.3168723 0.3710144 0.3893755 0.3893755 :EIG00031: 0.4146577 0.4577120 0.5912988 0.5912988 0.6901817 :EIG00036: 0.7932496 0.7966419 0.8608141 0.8608141 0.8678906 :EIG00041: 1.1334038 1.1475534 1.1559507 1.3369744 1.3369744 :EIG00046: 1.3716240 1.4052860 1.4335785 1.4335785 1.4612453 :EIG00051: 1.5464585 1.5464585 1.6408343 1.6982269 1.7050300 :EIG00056: 1.7050300 1.7076272 1.7299037 1.7628959 1.8655439 :EIG00061: 1.9272644 1.9272644 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155717 0.210371 2.00000000 :BAN00023: 23 0.181293 0.225088 2.00000000 :BAN00024: 24 0.209392 0.291261 2.00000000 :BAN00025: 25 0.238851 0.291261 2.00000000 :BAN00026: 26 0.239452 0.322168 2.00000000 :BAN00027: 27 0.264696 0.329282 2.00000000 :BAN00028: 28 0.273121 0.371024 1.96196420 :BAN00029: 29 0.314338 0.400393 1.89210645 :BAN00030: 30 0.315293 0.413650 1.81839829 :BAN00031: 31 0.345955 0.471277 0.21195206 :BAN00032: 32 0.346520 0.484670 0.11557899 :BAN00033: 33 0.420470 0.591299 0.00000000 :BAN00034: 34 0.420587 0.591299 0.00000000 :BAN00035: 35 0.678246 0.857375 0.00000000 :BAN00036: 36 0.679581 0.877188 0.00000000 :BAN00037: 37 0.699337 0.914579 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86520 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2604 0.0328 2.1655 4.3542 0.0000 1.3525 1.1956 1.2995 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2006 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.151413 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.412301 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089807116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420969568 Ry :2S 001: 2S -59.345623307 Ry :2PP001: 2P* -51.047718286 Ry :2P 001: 2P -50.130306759 Ry :3S 001: 3S -6.017211040 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.714 0.000 0.000 -855.714 :1S 002: 1S -2322.268001095 Ry :2S 002: 2S -355.324268109 Ry :2PP002: 2P* -332.849410653 Ry :2P 002: 2P -312.674472005 Ry :3S 002: 3S -70.068544992 Ry :3PP002: 3P* -60.830684903 Ry :3P 002: 3P -57.070377741 Ry :3DD002: 3D* -40.782242453 Ry :3D 002: 3D -39.995960315 Ry :4S 002: 4S -11.267969016 Ry :4PP002: 4P* -8.094207665 Ry :4P 002: 4P -7.380770410 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856813 0.000000 14883.099827 14888.956641 :RTO002: 2 114.700578 0.000000 226135.403931 226250.104508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DIS : CHARGE DISTANCE ( 0.0009085 for atom 1 spin 1) 0.0005192 :BIG check (qbig,qrms,qtot) 0.303D-03 0.459D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37616 DISTAN 0.0000716 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002485 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 5.2047 Expected 0.9018 Next 0.1490 All 6.4049 :INFO : Bounds 0.523D-01 0.200D+00 0.671D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.117 RED 5.205 PRED 0.902 NEXT 0.149 :INFO : DMIXM and Projections 0.523D-01 0.149D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.726D-04 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.774D-03 ANGLE= 121.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.549 0.000 0.000 -49.549 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.549 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.549000000 partial forces ------- FeTe.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40845E+00 :EFG001: EFG = -0.29748 *10**21 V / m**2 V20 TOT/SRF= -0.25762 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14874 0.00000 0.00000 0.14874 0.00000 0.00000 0.00000 0.14874 0.00000 0.00000 0.14874 0.00000 0.00000 0.00000 -0.29748 0.00000 0.00000 -0.29748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.40552 *10**21 V / m**2 V20 TOT/SRF= -7.27939 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20276 0.00000 0.00000 4.20276 0.00000 0.00000 0.00000 4.20276 0.00000 0.00000 4.20276 0.00000 0.00000 0.00000 -8.40552 0.00000 0.00000 -8.40552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.333 0.000 0.000 804.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449485E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398502E-03 :DEN : DENSITY INTEGRALS = -12809.040087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22301 -0.48936 -0.73364 v5,v5c,v5x 0.12984 0.64122 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70151 v5,v5c,v5x 0.01100 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288821 -3.5288821 -3.5216524 -3.5216524 -3.5203292 :EIG00006: -3.5187287 -2.2575370 -2.2575116 -2.2562975 -2.2562084 :EIG00011: -2.2560654 -2.2560654 -2.2558210 -2.2558210 -2.2547199 :EIG00016: -2.2546779 -0.4890941 -0.3860724 0.0059523 0.1521175 :EIG00021: 0.1874371 0.1874371 0.2046847 0.2763360 0.2763360 :EIG00026: 0.2854564 0.3168725 0.3710103 0.3893747 0.3893747 :EIG00031: 0.4146536 0.4577059 0.5912984 0.5912984 0.6901858 :EIG00036: 0.7932525 0.7966420 0.8608121 0.8608121 0.8678957 :EIG00041: 1.1334035 1.1475502 1.1559469 1.3369776 1.3369776 :EIG00046: 1.3716180 1.4052852 1.4335767 1.4335767 1.4612505 :EIG00051: 1.5464557 1.5464557 1.6408366 1.6982263 1.7050312 :EIG00056: 1.7050312 1.7076310 1.7299013 1.7629009 1.8655428 :EIG00061: 1.9272624 1.9272624 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155714 0.210366 2.00000000 :BAN00023: 23 0.181294 0.225091 2.00000000 :BAN00024: 24 0.209388 0.291262 2.00000000 :BAN00025: 25 0.238850 0.291262 2.00000000 :BAN00026: 26 0.239450 0.322167 2.00000000 :BAN00027: 27 0.264695 0.329279 2.00000000 :BAN00028: 28 0.273120 0.371020 1.96196396 :BAN00029: 29 0.314336 0.400393 1.89212518 :BAN00030: 30 0.315290 0.413651 1.81839174 :BAN00031: 31 0.345953 0.471275 0.21194327 :BAN00032: 32 0.346518 0.484668 0.11557585 :BAN00033: 33 0.420467 0.591298 0.00000000 :BAN00034: 34 0.420584 0.591298 0.00000000 :BAN00035: 35 0.678245 0.857372 0.00000000 :BAN00036: 36 0.679581 0.877187 0.00000000 :BAN00037: 37 0.699334 0.914581 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86519 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2604 0.0328 2.1655 4.3542 0.0000 1.3525 1.1956 1.2995 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2007 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.150901 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.413646 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089913231 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420972370 Ry :2S 001: 2S -59.345628287 Ry :2PP001: 2P* -51.047723044 Ry :2P 001: 2P -50.130311536 Ry :3S 001: 3S -6.017215491 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.352 0.000 0.000 -854.352 :1S 002: 1S -2322.268004010 Ry :2S 002: 2S -355.324272035 Ry :2PP002: 2P* -332.849414384 Ry :2P 002: 2P -312.674475794 Ry :3S 002: 3S -70.068550005 Ry :3PP002: 3P* -60.830689875 Ry :3P 002: 3P -57.070382729 Ry :3DD002: 3D* -40.782247368 Ry :3D 002: 3D -39.995965239 Ry :4S 002: 4S -11.267972520 Ry :4PP002: 4P* -8.094210968 Ry :4P 002: 4P -7.380773564 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856782 0.000000 14883.099820 14888.956602 :RTO002: 2 114.700385 0.000000 226135.404231 226250.104616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001395 :DIS : CHARGE DISTANCE ( 0.0009471 for atom 1 spin 1) 0.0005433 :BIG check (qbig,qrms,qtot) 0.316D-03 0.479D-03 0.543D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37615 DISTAN 0.0000723 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002547 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0175 Expected 0.1490 Next 0.1034 All 1.0248 :INFO : Bounds 0.510D-01 0.200D+00 0.967D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.239 RED 1.017 PRED 0.149 NEXT 0.103 :INFO : DMIXM and Projections 0.510D-01 0.103D+00 :DIRP : |BROYD|= 0.398D-03 |PRATT|= 0.743D-04 ANGLE= 90.2 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.774D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.019 0.000 0.000 -50.019 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.019 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.019000000 partial forces ------- FeTe.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.29614 *10**21 V / m**2 V20 TOT/SRF= -0.25646 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14807 0.00000 0.00000 0.14807 0.00000 0.00000 0.00000 0.14807 0.00000 0.00000 0.14807 0.00000 0.00000 0.00000 -0.29614 0.00000 0.00000 -0.29614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40402 *10**21 V / m**2 V20 TOT/SRF= -7.27809 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20201 0.00000 0.00000 4.20201 0.00000 0.00000 0.00000 4.20201 0.00000 0.00000 4.20201 0.00000 0.00000 0.00000 -8.40402 0.00000 0.00000 -8.40402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.780 0.000 0.000 810.780 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399640E-03 :DEN : DENSITY INTEGRALS = -12809.041997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48933 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22298 -0.48933 -0.73365 v5,v5c,v5x 0.12989 0.64127 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288605 -3.5288605 -3.5216306 -3.5216306 -3.5203175 :EIG00006: -3.5187170 -2.2575323 -2.2575070 -2.2562925 -2.2562033 :EIG00011: -2.2560561 -2.2560561 -2.2558117 -2.2558117 -2.2547095 :EIG00016: -2.2546675 -0.4891033 -0.3860850 0.0059659 0.1521278 :EIG00021: 0.1874348 0.1874348 0.2046973 0.2763325 0.2763325 :EIG00026: 0.2854650 0.3168742 0.3710300 0.3893792 0.3893792 :EIG00031: 0.4146737 0.4577272 0.5913004 0.5913004 0.6901717 :EIG00036: 0.7932433 0.7966427 0.8608200 0.8608200 0.8678781 :EIG00041: 1.1334045 1.1475616 1.1559610 1.3369673 1.3369673 :EIG00046: 1.3716388 1.4052880 1.4335827 1.4335827 1.4612323 :EIG00051: 1.5464658 1.5464658 1.6408274 1.6982286 1.7050269 :EIG00056: 1.7050269 1.7076183 1.7299102 1.7628826 1.8655469 :EIG00061: 1.9272703 1.9272703 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210385 2.00000000 :BAN00023: 23 0.181290 0.225081 2.00000000 :BAN00024: 24 0.209403 0.291260 2.00000000 :BAN00025: 25 0.238859 0.291260 2.00000000 :BAN00026: 26 0.239459 0.322171 2.00000000 :BAN00027: 27 0.264702 0.329292 2.00000000 :BAN00028: 28 0.273125 0.371039 1.96196893 :BAN00029: 29 0.314347 0.400395 1.89203638 :BAN00030: 30 0.315303 0.413649 1.81841510 :BAN00031: 31 0.345963 0.471285 0.21198761 :BAN00032: 32 0.346528 0.484677 0.11559198 :BAN00033: 33 0.420482 0.591300 0.00000000 :BAN00034: 34 0.420599 0.591300 0.00000000 :BAN00035: 35 0.678246 0.857382 0.00000000 :BAN00036: 36 0.679581 0.877193 0.00000000 :BAN00037: 37 0.699347 0.914576 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3525 1.1956 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2006 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.153499 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.408801 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089453360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420963208 Ry :2S 001: 2S -59.345609232 Ry :2PP001: 2P* -51.047705068 Ry :2P 001: 2P -50.130293465 Ry :3S 001: 3S -6.017195726 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.126 0.000 0.000 -859.126 :1S 002: 1S -2322.267992793 Ry :2S 002: 2S -355.324257716 Ry :2PP002: 2P* -332.849400659 Ry :2P 002: 2P -312.674461893 Ry :3S 002: 3S -70.068532633 Ry :3PP002: 3P* -60.830672612 Ry :3P 002: 3P -57.070365442 Ry :3DD002: 3D* -40.782230248 Ry :3D 002: 3D -39.995948098 Ry :4S 002: 4S -11.267960990 Ry :4PP002: 4P* -8.094200156 Ry :4P 002: 4P -7.380763287 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856871 0.000000 14883.099869 14888.956740 :RTO002: 2 114.701102 0.000000 226135.403114 226250.104216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000955 :DIS : CHARGE DISTANCE ( 0.0007926 for atom 1 spin 1) 0.0004440 :BIG check (qbig,qrms,qtot) 0.264D-03 0.399D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0000754 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002308 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9775 Expected 0.1034 Next 0.1077 All 0.9080 :INFO : Bounds 0.562D-01 0.200D+00 0.928D+00 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.368 RED 0.978 PRED 0.103 NEXT 0.108 :INFO : DMIXM and Projections 0.562D-01 0.108D+00 :DIRP : |BROYD|= 0.655D-04 |PRATT|= 0.888D-04 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.774D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.346 0.000 0.000 -48.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.346000000 partial forces ------- FeTe.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.29354 *10**21 V / m**2 V20 TOT/SRF= -0.25421 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14677 0.00000 0.00000 0.14677 0.00000 0.00000 0.00000 0.14677 0.00000 0.00000 0.14677 0.00000 0.00000 0.00000 -0.29354 0.00000 0.00000 -0.29354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40456 *10**21 V / m**2 V20 TOT/SRF= -7.27856 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20228 0.00000 0.00000 4.20228 0.00000 0.00000 0.00000 4.20228 0.00000 0.00000 4.20228 0.00000 0.00000 0.00000 -8.40456 0.00000 0.00000 -8.40456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.526 0.000 0.000 810.526 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399286E-03 :DEN : DENSITY INTEGRALS = -12809.041843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48932 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22297 -0.48932 -0.73365 v5,v5c,v5x 0.12989 0.64127 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288548 -3.5288548 -3.5216249 -3.5216249 -3.5203182 :EIG00006: -3.5187177 -2.2575340 -2.2575087 -2.2562942 -2.2562050 :EIG00011: -2.2560577 -2.2560577 -2.2558133 -2.2558133 -2.2547110 :EIG00016: -2.2546690 -0.4891028 -0.3860848 0.0059669 0.1521333 :EIG00021: 0.1874375 0.1874375 0.2047041 0.2763343 0.2763343 :EIG00026: 0.2854656 0.3168754 0.3710370 0.3893808 0.3893808 :EIG00031: 0.4146804 0.4577267 0.5913000 0.5913000 0.6901735 :EIG00036: 0.7932460 0.7966425 0.8608218 0.8608218 0.8678782 :EIG00041: 1.1334049 1.1475618 1.1559604 1.3369695 1.3369695 :EIG00046: 1.3716368 1.4052866 1.4335813 1.4335813 1.4612328 :EIG00051: 1.5464661 1.5464661 1.6408290 1.6982279 1.7050267 :EIG00056: 1.7050267 1.7076203 1.7299104 1.7628859 1.8655481 :EIG00061: 1.9272705 1.9272705 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155729 0.210386 2.00000000 :BAN00023: 23 0.181291 0.225082 2.00000000 :BAN00024: 24 0.209404 0.291262 2.00000000 :BAN00025: 25 0.238862 0.291262 2.00000000 :BAN00026: 26 0.239463 0.322173 2.00000000 :BAN00027: 27 0.264707 0.329292 2.00000000 :BAN00028: 28 0.273129 0.371046 1.96197475 :BAN00029: 29 0.314351 0.400396 1.89199692 :BAN00030: 30 0.315308 0.413651 1.81841691 :BAN00031: 31 0.345966 0.471286 0.21201368 :BAN00032: 32 0.346531 0.484678 0.11559774 :BAN00033: 33 0.420484 0.591300 0.00000000 :BAN00034: 34 0.420601 0.591300 0.00000000 :BAN00035: 35 0.678247 0.857382 0.00000000 :BAN00036: 36 0.679582 0.877194 0.00000000 :BAN00037: 37 0.699348 0.914578 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3525 1.1956 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.155250 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.408639 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089374990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420973982 Ry :2S 001: 2S -59.345614580 Ry :2PP001: 2P* -51.047711169 Ry :2P 001: 2P -50.130299498 Ry :3S 001: 3S -6.017192423 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.891 0.000 0.000 -858.891 :1S 002: 1S -2322.267993722 Ry :2S 002: 2S -355.324258878 Ry :2PP002: 2P* -332.849401779 Ry :2P 002: 2P -312.674463026 Ry :3S 002: 3S -70.068534133 Ry :3PP002: 3P* -60.830674097 Ry :3P 002: 3P -57.070366942 Ry :3DD002: 3D* -40.782231709 Ry :3D 002: 3D -39.995949564 Ry :4S 002: 4S -11.267962702 Ry :4PP002: 4P* -8.094201852 Ry :4P 002: 4P -7.380764974 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856823 0.000000 14883.099942 14888.956765 :RTO002: 2 114.701105 0.000000 226135.403273 226250.104377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000812 :DIS : CHARGE DISTANCE ( 0.0007829 for atom 1 spin 1) 0.0004321 :BIG check (qbig,qrms,qtot) 0.261D-03 0.394D-03 0.432D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0000761 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002268 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9957 Expected 0.1077 Next 0.1000 All 0.9829 :INFO : Bounds 0.572D-01 0.200D+00 0.100D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 0.996 PRED 0.108 NEXT 0.100 :INFO : DMIXM and Projections 0.572D-01 0.100D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.954D-04 ANGLE= 111.9 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.775D-03 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.365 0.000 0.000 -48.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.365000000 partial forces ------- FeTe.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28760 *10**21 V / m**2 V20 TOT/SRF= -0.24907 0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14380 0.00000 0.00000 0.14380 0.00000 0.00000 0.00000 0.14380 0.00000 0.00000 0.14380 0.00000 0.00000 0.00000 -0.28760 0.00000 0.00000 -0.28760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40391 *10**21 V / m**2 V20 TOT/SRF= -7.27800 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20195 0.00000 0.00000 4.20195 0.00000 0.00000 0.00000 4.20195 0.00000 0.00000 4.20195 0.00000 0.00000 0.00000 -8.40391 0.00000 0.00000 -8.40391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.811 0.000 0.000 809.811 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398838E-03 :DEN : DENSITY INTEGRALS = -12809.041822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48930 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22295 -0.48930 -0.73365 v5,v5c,v5x 0.12988 0.64126 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288446 -3.5288446 -3.5216147 -3.5216147 -3.5203236 :EIG00006: -3.5187231 -2.2575340 -2.2575087 -2.2562941 -2.2562049 :EIG00011: -2.2560582 -2.2560582 -2.2558138 -2.2558138 -2.2547116 :EIG00016: -2.2546696 -0.4891012 -0.3860833 0.0059682 0.1521431 :EIG00021: 0.1874413 0.1874413 0.2047166 0.2763371 0.2763371 :EIG00026: 0.2854646 0.3168753 0.3710499 0.3893827 0.3893827 :EIG00031: 0.4146930 0.4577253 0.5912996 0.5912996 0.6901770 :EIG00036: 0.7932511 0.7966422 0.8608249 0.8608249 0.8678790 :EIG00041: 1.1334049 1.1475618 1.1559594 1.3369736 1.3369736 :EIG00046: 1.3716334 1.4052848 1.4335795 1.4335795 1.4612347 :EIG00051: 1.5464666 1.5464666 1.6408312 1.6982271 1.7050265 :EIG00056: 1.7050265 1.7076238 1.7299112 1.7628910 1.8655495 :EIG00061: 1.9272708 1.9272708 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155732 0.210388 2.00000000 :BAN00023: 23 0.181293 0.225085 2.00000000 :BAN00024: 24 0.209404 0.291266 2.00000000 :BAN00025: 25 0.238867 0.291266 2.00000000 :BAN00026: 26 0.239468 0.322174 2.00000000 :BAN00027: 27 0.264716 0.329292 2.00000000 :BAN00028: 28 0.273133 0.371059 1.96198531 :BAN00029: 29 0.314356 0.400399 1.89191515 :BAN00030: 30 0.315317 0.413653 1.81842286 :BAN00031: 31 0.345969 0.471287 0.21206827 :BAN00032: 32 0.346534 0.484678 0.11560841 :BAN00033: 33 0.420487 0.591300 0.00000000 :BAN00034: 34 0.420604 0.591300 0.00000000 :BAN00035: 35 0.678247 0.857382 0.00000000 :BAN00036: 36 0.679582 0.877195 0.00000000 :BAN00037: 37 0.699351 0.914581 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3526 1.1955 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.159511 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.408934 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089208802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420995095 Ry :2S 001: 2S -59.345625790 Ry :2PP001: 2P* -51.047723736 Ry :2P 001: 2P -50.130311940 Ry :3S 001: 3S -6.017187891 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.252 0.000 0.000 -858.252 :1S 002: 1S -2322.267989982 Ry :2S 002: 2S -355.324256380 Ry :2PP002: 2P* -332.849399048 Ry :2P 002: 2P -312.674460366 Ry :3S 002: 3S -70.068533374 Ry :3PP002: 3P* -60.830673265 Ry :3P 002: 3P -57.070366176 Ry :3DD002: 3D* -40.782230758 Ry :3D 002: 3D -39.995948637 Ry :4S 002: 4S -11.267962994 Ry :4PP002: 4P* -8.094202143 Ry :4P 002: 4P -7.380765272 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856746 0.000000 14883.100122 14888.956868 :RTO002: 2 114.700992 0.000000 226135.403425 226250.104416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000668 :DIS : CHARGE DISTANCE ( 0.0007761 for atom 1 spin 1) 0.0004215 :BIG check (qbig,qrms,qtot) 0.259D-03 0.389D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37633 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002204 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9986 Expected 0.1000 Next 0.0965 All 0.9727 :INFO : Bounds 0.588D-01 0.200D+00 0.104D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 0.999 PRED 0.100 NEXT 0.097 :INFO : DMIXM and Projections 0.588D-01 0.965D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.105D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.775D-03 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.441 0.000 0.000 -48.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.441000000 partial forces ------- FeTe.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28442 *10**21 V / m**2 V20 TOT/SRF= -0.24631 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14221 0.00000 0.00000 0.14221 0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.14221 0.00000 0.00000 0.00000 -0.28442 0.00000 0.00000 -0.28442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39901 *10**21 V / m**2 V20 TOT/SRF= -7.27375 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19950 0.00000 0.00000 4.19950 0.00000 0.00000 0.00000 4.19950 0.00000 0.00000 4.19950 0.00000 0.00000 0.00000 -8.39901 0.00000 0.00000 -8.39901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.950 0.000 0.000 809.950 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399538E-03 :DEN : DENSITY INTEGRALS = -12809.042780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48929 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22294 -0.48929 -0.73365 v5,v5c,v5x 0.12988 0.64126 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288399 -3.5288399 -3.5216099 -3.5216099 -3.5203301 :EIG00006: -3.5187295 -2.2575257 -2.2575004 -2.2562859 -2.2561967 :EIG00011: -2.2560515 -2.2560515 -2.2558071 -2.2558071 -2.2547055 :EIG00016: -2.2546635 -0.4891002 -0.3860820 0.0059687 0.1521455 :EIG00021: 0.1874399 0.1874399 0.2047203 0.2763366 0.2763366 :EIG00026: 0.2854617 0.3168714 0.3710551 0.3893822 0.3893822 :EIG00031: 0.4146986 0.4577272 0.5913011 0.5913011 0.6901760 :EIG00036: 0.7932505 0.7966423 0.8608258 0.8608258 0.8678781 :EIG00041: 1.1334038 1.1475623 1.1559616 1.3369728 1.3369728 :EIG00046: 1.3716362 1.4052870 1.4335818 1.4335818 1.4612347 :EIG00051: 1.5464678 1.5464678 1.6408276 1.6982283 1.7050264 :EIG00056: 1.7050264 1.7076223 1.7299133 1.7628868 1.8655487 :EIG00061: 1.9272719 1.9272719 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155733 0.210389 2.00000000 :BAN00023: 23 0.181293 0.225086 2.00000000 :BAN00024: 24 0.209405 0.291265 2.00000000 :BAN00025: 25 0.238867 0.291265 2.00000000 :BAN00026: 26 0.239467 0.322171 2.00000000 :BAN00027: 27 0.264716 0.329291 2.00000000 :BAN00028: 28 0.273132 0.371064 1.96198781 :BAN00029: 29 0.314356 0.400398 1.89187107 :BAN00030: 30 0.315318 0.413653 1.81843191 :BAN00031: 31 0.345967 0.471288 0.21209605 :BAN00032: 32 0.346532 0.484679 0.11561316 :BAN00033: 33 0.420488 0.591301 0.00000000 :BAN00034: 34 0.420604 0.591301 0.00000000 :BAN00035: 35 0.678246 0.857383 0.00000000 :BAN00036: 36 0.679581 0.877195 0.00000000 :BAN00037: 37 0.699353 0.914581 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3526 1.1955 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.162570 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.409712 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089041399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420994031 Ry :2S 001: 2S -59.345623785 Ry :2PP001: 2P* -51.047721768 Ry :2P 001: 2P -50.130309969 Ry :3S 001: 3S -6.017186694 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.294 0.000 0.000 -858.294 :1S 002: 1S -2322.267976497 Ry :2S 002: 2S -355.324244282 Ry :2PP002: 2P* -332.849386689 Ry :2P 002: 2P -312.674448085 Ry :3S 002: 3S -70.068523221 Ry :3PP002: 3P* -60.830663029 Ry :3P 002: 3P -57.070356017 Ry :3DD002: 3D* -40.782220391 Ry :3D 002: 3D -39.995938298 Ry :4S 002: 4S -11.267954861 Ry :4PP002: 4P* -8.094194159 Ry :4P 002: 4P -7.380757406 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856775 0.000000 14883.100245 14888.957021 :RTO002: 2 114.700783 0.000000 226135.402959 226250.103742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000851 :DIS : CHARGE DISTANCE ( 0.0007649 for atom 1 spin 1) 0.0004250 :BIG check (qbig,qrms,qtot) 0.255D-03 0.385D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37635 DISTAN 0.0000798 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002177 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 1.0057 Expected 0.0965 Next 0.1006 All 0.9885 :INFO : Bounds 0.595D-01 0.200D+00 0.994D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 1.006 PRED 0.097 NEXT 0.101 :INFO : DMIXM and Projections 0.595D-01 0.101D+00 :DIRP : |BROYD|= 0.129D-04 |PRATT|= 0.115D-03 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.402D-04 |PRATT|= 0.776D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.344 0.000 0.000 -48.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.344000000 partial forces ------- FeTe.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28408 *10**21 V / m**2 V20 TOT/SRF= -0.24602 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14204 0.00000 0.00000 0.14204 0.00000 0.00000 0.00000 0.14204 0.00000 0.00000 0.14204 0.00000 0.00000 0.00000 -0.28408 0.00000 0.00000 -0.28408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39844 *10**21 V / m**2 V20 TOT/SRF= -7.27326 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19922 0.00000 0.00000 4.19922 0.00000 0.00000 0.00000 4.19922 0.00000 0.00000 4.19922 0.00000 0.00000 0.00000 -8.39844 0.00000 0.00000 -8.39844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.860 0.000 0.000 809.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399550E-03 :DEN : DENSITY INTEGRALS = -12809.042805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48929 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22294 -0.48929 -0.73365 v5,v5c,v5x 0.12988 0.64126 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288390 -3.5288390 -3.5216091 -3.5216091 -3.5203302 :EIG00006: -3.5187297 -2.2575255 -2.2575002 -2.2562856 -2.2561964 :EIG00011: -2.2560514 -2.2560514 -2.2558070 -2.2558070 -2.2547054 :EIG00016: -2.2546634 -0.4891000 -0.3860818 0.0059688 0.1521462 :EIG00021: 0.1874402 0.1874402 0.2047213 0.2763369 0.2763369 :EIG00026: 0.2854617 0.3168714 0.3710561 0.3893825 0.3893825 :EIG00031: 0.4146995 0.4577270 0.5913012 0.5913012 0.6901763 :EIG00036: 0.7932509 0.7966422 0.8608260 0.8608260 0.8678780 :EIG00041: 1.1334037 1.1475623 1.1559614 1.3369730 1.3369730 :EIG00046: 1.3716359 1.4052869 1.4335817 1.4335817 1.4612349 :EIG00051: 1.5464679 1.5464679 1.6408276 1.6982281 1.7050264 :EIG00056: 1.7050264 1.7076226 1.7299134 1.7628871 1.8655487 :EIG00061: 1.9272719 1.9272719 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155733 0.210389 2.00000000 :BAN00023: 23 0.181293 0.225086 2.00000000 :BAN00024: 24 0.209405 0.291265 2.00000000 :BAN00025: 25 0.238868 0.291265 2.00000000 :BAN00026: 26 0.239468 0.322171 2.00000000 :BAN00027: 27 0.264717 0.329291 2.00000000 :BAN00028: 28 0.273132 0.371065 1.96198867 :BAN00029: 29 0.314357 0.400399 1.89186501 :BAN00030: 30 0.315319 0.413653 1.81843233 :BAN00031: 31 0.345967 0.471288 0.21209999 :BAN00032: 32 0.346532 0.484679 0.11561399 :BAN00033: 33 0.420488 0.591301 0.00000000 :BAN00034: 34 0.420605 0.591301 0.00000000 :BAN00035: 35 0.678246 0.857383 0.00000000 :BAN00036: 36 0.679581 0.877195 0.00000000 :BAN00037: 37 0.699353 0.914581 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3526 1.1955 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.162847 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.409762 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089022107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420993745 Ry :2S 001: 2S -59.345623411 Ry :2PP001: 2P* -51.047721400 Ry :2P 001: 2P -50.130309601 Ry :3S 001: 3S -6.017186183 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.222 0.000 0.000 -858.222 :1S 002: 1S -2322.267976733 Ry :2S 002: 2S -355.324244461 Ry :2PP002: 2P* -332.849386882 Ry :2P 002: 2P -312.674448274 Ry :3S 002: 3S -70.068523236 Ry :3PP002: 3P* -60.830663051 Ry :3P 002: 3P -57.070356032 Ry :3DD002: 3D* -40.782220428 Ry :3D 002: 3D -39.995938332 Ry :4S 002: 4S -11.267954703 Ry :4PP002: 4P* -8.094193995 Ry :4P 002: 4P -7.380757236 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856771 0.000000 14883.100257 14888.957028 :RTO002: 2 114.700758 0.000000 226135.402980 226250.103739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000850 :DIS : CHARGE DISTANCE ( 0.0007633 for atom 1 spin 1) 0.0004242 :BIG check (qbig,qrms,qtot) 0.254D-03 0.384D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37635 DISTAN 0.0000796 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002170 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9968 Expected 0.1006 Next 0.1012 All 0.9968 :INFO : Bounds 0.596D-01 0.200D+00 0.988D+00 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.149 RED 0.997 PRED 0.101 NEXT 0.101 :INFO : DMIXM and Projections 0.596D-01 0.101D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.123D-03 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.441D-03 |PRATT|= 0.777D-03 ANGLE= 128.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.362 0.000 0.000 -48.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.362000000 partial forces ------- FeTe.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28644 *10**21 V / m**2 V20 TOT/SRF= -0.24807 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14322 0.00000 0.00000 0.14322 0.00000 0.00000 0.00000 0.14322 0.00000 0.00000 0.14322 0.00000 0.00000 0.00000 -0.28644 0.00000 0.00000 -0.28644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40587 *10**21 V / m**2 V20 TOT/SRF= -7.27970 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20294 0.00000 0.00000 4.20294 0.00000 0.00000 0.00000 4.20294 0.00000 0.00000 4.20294 0.00000 0.00000 0.00000 -8.40587 0.00000 0.00000 -8.40587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.870 0.000 0.000 810.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399212E-03 :DEN : DENSITY INTEGRALS = -12809.042536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48930 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48930 -0.73365 v5,v5c,v5x 0.12989 0.64127 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288470 -3.5288470 -3.5216171 -3.5216171 -3.5203297 :EIG00006: -3.5187292 -2.2575282 -2.2575029 -2.2562885 -2.2561993 :EIG00011: -2.2560529 -2.2560529 -2.2558085 -2.2558085 -2.2547063 :EIG00016: -2.2546643 -0.4891020 -0.3860842 0.0059683 0.1521399 :EIG00021: 0.1874371 0.1874371 0.2047132 0.2763343 0.2763343 :EIG00026: 0.2854619 0.3168710 0.3710471 0.3893802 0.3893802 :EIG00031: 0.4146913 0.4577290 0.5913000 0.5913000 0.6901737 :EIG00036: 0.7932469 0.7966431 0.8608243 0.8608243 0.8678783 :EIG00041: 1.1334041 1.1475630 1.1559640 1.3369712 1.3369712 :EIG00046: 1.3716387 1.4052876 1.4335825 1.4335825 1.4612330 :EIG00051: 1.5464678 1.5464678 1.6408283 1.6982302 1.7050267 :EIG00056: 1.7050267 1.7076197 1.7299121 1.7628849 1.8655483 :EIG00061: 1.9272720 1.9272720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155731 0.210388 2.00000000 :BAN00023: 23 0.181291 0.225084 2.00000000 :BAN00024: 24 0.209405 0.291262 2.00000000 :BAN00025: 25 0.238864 0.291262 2.00000000 :BAN00026: 26 0.239464 0.322170 2.00000000 :BAN00027: 27 0.264711 0.329291 2.00000000 :BAN00028: 28 0.273129 0.371056 1.96198124 :BAN00029: 29 0.314352 0.400396 1.89191996 :BAN00030: 30 0.315313 0.413650 1.81843015 :BAN00031: 31 0.345964 0.471287 0.21206827 :BAN00032: 32 0.346529 0.484678 0.11560727 :BAN00033: 33 0.420486 0.591300 0.00000000 :BAN00034: 34 0.420602 0.591300 0.00000000 :BAN00035: 35 0.678246 0.857384 0.00000000 :BAN00036: 36 0.679581 0.877195 0.00000000 :BAN00037: 37 0.699353 0.914579 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3526 1.1955 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.160633 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.409115 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089208302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421006126 Ry :2S 001: 2S -59.345633146 Ry :2PP001: 2P* -51.047731577 Ry :2P 001: 2P -50.130319737 Ry :3S 001: 3S -6.017191462 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.001 0.000 0.000 -859.001 :1S 002: 1S -2322.267970825 Ry :2S 002: 2S -355.324239837 Ry :2PP002: 2P* -332.849381966 Ry :2P 002: 2P -312.674443444 Ry :3S 002: 3S -70.068521607 Ry :3PP002: 3P* -60.830661296 Ry :3P 002: 3P -57.070354405 Ry :3DD002: 3D* -40.782218415 Ry :3D 002: 3D -39.995936365 Ry :4S 002: 4S -11.267956170 Ry :4PP002: 4P* -8.094195570 Ry :4P 002: 4P -7.380758911 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856796 0.000000 14883.100179 14888.956975 :RTO002: 2 114.701043 0.000000 226135.402692 226250.103736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000819 :DIS : CHARGE DISTANCE ( 0.0007837 for atom 1 spin 1) 0.0004328 :BIG check (qbig,qrms,qtot) 0.261D-03 0.394D-03 0.433D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37636 DISTAN 0.0000845 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002246 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.0486 Expected 0.1012 Next 0.1022 All 1.0356 :INFO : Bounds 0.576D-01 0.200D+00 0.978D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.447 RED 1.049 PRED 0.101 NEXT 0.102 :INFO : DMIXM and Projections 0.576D-01 0.102D+00 :DIRP : |BROYD|= 0.412D-04 |PRATT|= 0.135D-03 ANGLE= 105.8 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.779D-03 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.131 0.000 0.000 -48.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.131000000 partial forces ------- FeTe.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.28707 *10**21 V / m**2 V20 TOT/SRF= -0.24861 0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14354 0.00000 0.00000 0.14354 0.00000 0.00000 0.00000 0.14354 0.00000 0.00000 0.14354 0.00000 0.00000 0.00000 -0.28707 0.00000 0.00000 -0.28707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.40693 *10**21 V / m**2 V20 TOT/SRF= -7.28061 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20346 0.00000 0.00000 4.20346 0.00000 0.00000 0.00000 4.20346 0.00000 0.00000 4.20346 0.00000 0.00000 0.00000 -8.40693 0.00000 0.00000 -8.40693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.267 0.000 0.000 811.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399077E-03 :DEN : DENSITY INTEGRALS = -12809.042536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48930 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48930 -0.73365 v5,v5c,v5x 0.12989 0.64127 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288495 -3.5288495 -3.5216196 -3.5216196 -3.5203294 :EIG00006: -3.5187289 -2.2575281 -2.2575028 -2.2562883 -2.2561991 :EIG00011: -2.2560522 -2.2560522 -2.2558078 -2.2558078 -2.2547054 :EIG00016: -2.2546634 -0.4891025 -0.3860849 0.0059690 0.1521385 :EIG00021: 0.1874361 0.1874361 0.2047109 0.2763334 0.2763334 :EIG00026: 0.2854618 0.3168703 0.3710446 0.3893795 0.3893795 :EIG00031: 0.4146886 0.4577303 0.5912995 0.5912995 0.6901730 :EIG00036: 0.7932458 0.7966428 0.8608245 0.8608245 0.8678773 :EIG00041: 1.1334044 1.1475636 1.1559643 1.3369704 1.3369704 :EIG00046: 1.3716399 1.4052873 1.4335826 1.4335826 1.4612318 :EIG00051: 1.5464683 1.5464683 1.6408289 1.6982302 1.7050265 :EIG00056: 1.7050265 1.7076190 1.7299119 1.7628849 1.8655488 :EIG00061: 1.9272719 1.9272719 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155732 0.210389 2.00000000 :BAN00023: 23 0.181291 0.225083 2.00000000 :BAN00024: 24 0.209405 0.291261 2.00000000 :BAN00025: 25 0.238863 0.291261 2.00000000 :BAN00026: 26 0.239463 0.322169 2.00000000 :BAN00027: 27 0.264710 0.329291 2.00000000 :BAN00028: 28 0.273128 0.371054 1.96197820 :BAN00029: 29 0.314351 0.400395 1.89193193 :BAN00030: 30 0.315311 0.413649 1.81842828 :BAN00031: 31 0.345963 0.471286 0.21205797 :BAN00032: 32 0.346528 0.484678 0.11560362 :BAN00033: 33 0.420485 0.591300 0.00000000 :BAN00034: 34 0.420601 0.591300 0.00000000 :BAN00035: 35 0.678246 0.857384 0.00000000 :BAN00036: 36 0.679580 0.877195 0.00000000 :BAN00037: 37 0.699352 0.914578 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2603 0.0328 2.1655 4.3542 0.0000 1.3526 1.1955 1.2994 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4576 0.1818 6.2005 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.159888 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1772 0.0543 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.408717 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089240091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421008957 Ry :2S 001: 2S -59.345635731 Ry :2PP001: 2P* -51.047734206 Ry :2P 001: 2P -50.130322362 Ry :3S 001: 3S -6.017193087 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.304 0.000 0.000 -859.304 :1S 002: 1S -2322.267969848 Ry :2S 002: 2S -355.324238564 Ry :2PP002: 2P* -332.849380746 Ry :2P 002: 2P -312.674442208 Ry :3S 002: 3S -70.068520120 Ry :3PP002: 3P* -60.830659816 Ry :3P 002: 3P -57.070352927 Ry :3DD002: 3D* -40.782216941 Ry :3D 002: 3D -39.995934889 Ry :4S 002: 4S -11.267955307 Ry :4PP002: 4P* -8.094194770 Ry :4P 002: 4P -7.380758158 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856802 0.000000 14883.100164 14888.956966 :RTO002: 2 114.701085 0.000000 226135.402629 226250.103713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0007907 for atom 1 spin 1) 0.0004370 :BIG check (qbig,qrms,qtot) 0.264D-03 0.398D-03 0.437D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37637 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002259 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0066 Expected 0.1022 Next 0.3635 All 1.0058 :INFO : Bounds 0.573D-01 0.200D+00 0.275D+00 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 5.281 RED 1.007 PRED 0.102 NEXT 0.363 :INFO : DMIXM and Projections 0.573D-01 0.363D+00 :DIRP : |BROYD|= 0.284D-02 |PRATT|= 0.160D-03 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.813D-02 |PRATT|= 0.783D-03 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.037 0.000 0.000 -48.037 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.037 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.037000000 partial forces ------- FeTe.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40848E+00 :EFG001: EFG = -0.23088 *10**21 V / m**2 V20 TOT/SRF= -0.19995 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11544 0.00000 0.00000 0.11544 0.00000 0.00000 0.00000 0.11544 0.00000 0.00000 0.11544 0.00000 0.00000 0.00000 -0.23088 0.00000 0.00000 -0.23088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.31236 *10**21 V / m**2 V20 TOT/SRF= -7.19871 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15618 0.00000 0.00000 4.15618 0.00000 0.00000 0.00000 4.15618 0.00000 0.00000 4.15618 0.00000 0.00000 0.00000 -8.31236 0.00000 0.00000 -8.31236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.913 0.000 0.000 801.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4465507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4465507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403718E-03 :DEN : DENSITY INTEGRALS = -12809.044090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48908 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22267 -0.48908 -0.73359 v5,v5c,v5x 0.12978 0.64114 -0.51136 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70155 v5,v5c,v5x 0.01100 0.71255 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286474 -3.5286474 -3.5214167 -3.5214167 -3.5203411 :EIG00006: -3.5187406 -2.2575270 -2.2575017 -2.2562857 -2.2561966 :EIG00011: -2.2560642 -2.2560642 -2.2558199 -2.2558199 -2.2547241 :EIG00016: -2.2546821 -0.4890871 -0.3860687 0.0059855 0.1522809 :EIG00021: 0.1874962 0.1874962 0.2049009 0.2763781 0.2763781 :EIG00026: 0.2854701 0.3168872 0.3712645 0.3894285 0.3894285 :EIG00031: 0.4148991 0.4577143 0.5913168 0.5913168 0.6902017 :EIG00036: 0.7933170 0.7966330 0.8608611 0.8608611 0.8678629 :EIG00041: 1.1334003 1.1475657 1.1559442 1.3370003 1.3370003 :EIG00046: 1.3716061 1.4052781 1.4335706 1.4335706 1.4612463 :EIG00051: 1.5464753 1.5464753 1.6408174 1.6982036 1.7050187 :EIG00056: 1.7050187 1.7076536 1.7299427 1.7629078 1.8655574 :EIG00061: 1.9272831 1.9272831 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155776 0.210426 2.00000000 :BAN00023: 23 0.181322 0.225119 2.00000000 :BAN00024: 24 0.209420 0.291321 2.00000000 :BAN00025: 25 0.238956 0.291321 2.00000000 :BAN00026: 26 0.239552 0.322206 2.00000000 :BAN00027: 27 0.264843 0.329301 2.00000000 :BAN00028: 28 0.273208 0.371274 1.96216355 :BAN00029: 29 0.314459 0.400444 1.89066687 :BAN00030: 30 0.315454 0.413701 1.81854283 :BAN00031: 31 0.346042 0.471325 0.21284442 :BAN00032: 32 0.346607 0.484709 0.11580222 :BAN00033: 33 0.420557 0.591317 0.00000000 :BAN00034: 34 0.420673 0.591317 0.00000000 :BAN00035: 35 0.678259 0.857384 0.00000000 :BAN00036: 36 0.679593 0.877203 0.00000000 :BAN00037: 37 0.699386 0.914613 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86537 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2596 0.0328 2.1655 4.3541 0.0000 1.3529 1.1947 1.2990 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1819 6.1999 0.3015 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.216645 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7421 0.1772 0.0543 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.413282 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086018160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8275704484 = 26.1667744048 sum_i Sigma_oo(i)*n(i)/2= 81.8687097823 *n/2= 81.8479374558 :EORB -0.737980403094 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420884742 Ry :2S 001: 2S -59.345489646 Ry :2PP001: 2P* -51.047589730 Ry :2P 001: 2P -50.130177752 Ry :3S 001: 3S -6.017058883 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.710 0.000 0.000 -851.710 :1S 002: 1S -2322.268091819 Ry :2S 002: 2S -355.324343164 Ry :2PP002: 2P* -332.849489298 Ry :2P 002: 2P -312.674549589 Ry :3S 002: 3S -70.068583960 Ry :3PP002: 3P* -60.830725372 Ry :3P 002: 3P -57.070416719 Ry :3DD002: 3D* -40.782286001 Ry :3D 002: 3D -39.996003328 Ry :4S 002: 4S -11.267972935 Ry :4PP002: 4P* -8.094210292 Ry :4P 002: 4P -7.380771867 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856309 0.000000 14883.101593 14888.957902 :RTO002: 2 114.698996 0.000000 226135.408504 226250.107500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000876 :DIS : CHARGE DISTANCE ( 0.0002687 for atom 1 spin 1) 0.0001782 :BIG check (qbig,qrms,qtot) 0.896D-04 0.141D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37629 DISTAN 0.0000747 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000651 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.6528 Expected 0.3635 Next 0.8621 All 0.3250 :INFO : Bounds 0.115D+00 0.200D+00 0.116D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.671 RED 0.653 PRED 0.363 NEXT 0.862 :INFO : DMIXM and Projections 0.115D+00 0.862D+00 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.249D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.507D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.797 0.000 0.000 -49.797 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.797 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.797000000 partial forces ------- FeTe.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40845E+00 :EFG001: EFG = -0.22721 *10**21 V / m**2 V20 TOT/SRF= -0.19677 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11360 0.00000 0.00000 0.11360 0.00000 0.00000 0.00000 0.11360 0.00000 0.00000 0.11360 0.00000 0.00000 0.00000 -0.22721 0.00000 0.00000 -0.22721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.31355 *10**21 V / m**2 V20 TOT/SRF= -7.19975 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15678 0.00000 0.00000 4.15678 0.00000 0.00000 0.00000 4.15678 0.00000 0.00000 4.15678 0.00000 0.00000 0.00000 -8.31355 0.00000 0.00000 -8.31355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.037 0.000 0.000 804.037 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4463742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4463742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403989E-03 :DEN : DENSITY INTEGRALS = -12809.043927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48912 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22270 -0.48912 -0.73358 v5,v5c,v5x 0.12982 0.64118 -0.51136 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71255 -0.70154 v5,v5c,v5x 0.01100 0.71255 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286591 -3.5286591 -3.5214283 -3.5214283 -3.5203805 :EIG00006: -3.5187800 -2.2575205 -2.2574952 -2.2562795 -2.2561904 :EIG00011: -2.2560564 -2.2560564 -2.2558121 -2.2558121 -2.2547155 :EIG00016: -2.2546735 -0.4890882 -0.3860692 0.0059818 0.1522686 :EIG00021: 0.1874754 0.1874754 0.2048848 0.2763648 0.2763648 :EIG00026: 0.2854465 0.3168576 0.3712534 0.3894134 0.3894134 :EIG00031: 0.4148868 0.4577227 0.5913143 0.5913143 0.6901953 :EIG00036: 0.7933135 0.7966253 0.8608567 0.8608567 0.8678559 :EIG00041: 1.1333985 1.1475685 1.1559472 1.3369900 1.3369900 :EIG00046: 1.3716187 1.4052849 1.4335778 1.4335778 1.4612409 :EIG00051: 1.5464771 1.5464771 1.6408217 1.6982066 1.7050200 :EIG00056: 1.7050200 1.7076424 1.7299439 1.7629035 1.8655535 :EIG00061: 1.9272819 1.9272819 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155771 0.210424 2.00000000 :BAN00023: 23 0.181312 0.225115 2.00000000 :BAN00024: 24 0.209417 0.291302 2.00000000 :BAN00025: 25 0.238933 0.291302 2.00000000 :BAN00026: 26 0.239530 0.322176 2.00000000 :BAN00027: 27 0.264823 0.329288 2.00000000 :BAN00028: 28 0.273184 0.371263 1.96214762 :BAN00029: 29 0.314434 0.400429 1.89061492 :BAN00030: 30 0.315434 0.413686 1.81857986 :BAN00031: 31 0.346015 0.471318 0.21286786 :BAN00032: 32 0.346580 0.484703 0.11578973 :BAN00033: 33 0.420540 0.591314 0.00000000 :BAN00034: 34 0.420655 0.591314 0.00000000 :BAN00035: 35 0.678257 0.857385 0.00000000 :BAN00036: 36 0.679590 0.877202 0.00000000 :BAN00037: 37 0.699385 0.914605 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86535 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2579 0.0328 2.1656 4.3544 0.0000 1.3567 1.1918 1.2967 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1982 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.468642 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7424 0.1772 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.453561 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086440033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420900217 Ry :2S 001: 2S -59.345501188 Ry :2PP001: 2P* -51.047601720 Ry :2P 001: 2P -50.130189709 Ry :3S 001: 3S -6.017078872 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.379 0.000 0.000 -853.379 :1S 002: 1S -2322.268084183 Ry :2S 002: 2S -355.324335006 Ry :2PP002: 2P* -332.849481213 Ry :2P 002: 2P -312.674541480 Ry :3S 002: 3S -70.068575592 Ry :3PP002: 3P* -60.830717009 Ry :3P 002: 3P -57.070408365 Ry :3DD002: 3D* -40.782277629 Ry :3D 002: 3D -39.995994957 Ry :4S 002: 4S -11.267965479 Ry :4PP002: 4P* -8.094202850 Ry :4P 002: 4P -7.380764445 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857452 0.000000 14883.101413 14888.958865 :RTO002: 2 114.703692 0.000000 226135.408651 226250.112343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003616 :DIS : CHARGE DISTANCE ( 0.0014280 for atom 1 spin 1) 0.0008948 :BIG check (qbig,qrms,qtot) 0.476D-03 0.737D-03 0.895D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37618 DISTAN 0.0001164 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003192 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 3.6403 Expected 0.8621 Next 0.1690 All 4.3529 :INFO : Bounds 0.573D-01 0.200D+00 0.592D+00 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 3.640 PRED 0.862 NEXT 0.169 :INFO : DMIXM and Projections 0.573D-01 0.169D+00 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.192D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.110D-02 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.342 0.000 0.000 -49.342 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.342 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.342000000 partial forces ------- FeTe.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40845E+00 :EFG001: EFG = -0.24580 *10**21 V / m**2 V20 TOT/SRF= -0.21287 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12290 0.00000 0.00000 0.12290 0.00000 0.00000 0.00000 0.12290 0.00000 0.00000 0.12290 0.00000 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.33527 *10**21 V / m**2 V20 TOT/SRF= -7.21855 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16763 0.00000 0.00000 4.16763 0.00000 0.00000 0.00000 4.16763 0.00000 0.00000 4.16763 0.00000 0.00000 0.00000 -8.33527 0.00000 0.00000 -8.33527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.047 0.000 0.000 805.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402635E-03 :DEN : DENSITY INTEGRALS = -12809.043221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48917 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22277 -0.48917 -0.73360 v5,v5c,v5x 0.12983 0.64119 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287186 -3.5287186 -3.5214881 -3.5214881 -3.5203631 :EIG00006: -3.5187626 -2.2575217 -2.2574964 -2.2562808 -2.2561917 :EIG00011: -2.2560548 -2.2560548 -2.2558104 -2.2558104 -2.2547126 :EIG00016: -2.2546706 -0.4890905 -0.3860715 0.0059783 0.1522309 :EIG00021: 0.1874657 0.1874657 0.2048327 0.2763571 0.2763571 :EIG00026: 0.2854512 0.3168624 0.3711895 0.3894040 0.3894040 :EIG00031: 0.4148249 0.4577217 0.5913095 0.5913095 0.6901916 :EIG00036: 0.7932949 0.7966297 0.8608478 0.8608478 0.8678630 :EIG00041: 1.1333997 1.1475654 1.1559485 1.3369862 1.3369862 :EIG00046: 1.3716211 1.4052834 1.4335773 1.4335773 1.4612404 :EIG00051: 1.5464736 1.5464736 1.6408239 1.6982112 1.7050215 :EIG00056: 1.7050215 1.7076390 1.7299334 1.7629014 1.8655531 :EIG00061: 1.9272776 1.9272776 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155759 0.210412 2.00000000 :BAN00023: 23 0.181307 0.225106 2.00000000 :BAN00024: 24 0.209412 0.291292 2.00000000 :BAN00025: 25 0.238913 0.291292 2.00000000 :BAN00026: 26 0.239511 0.322175 2.00000000 :BAN00027: 27 0.264791 0.329287 2.00000000 :BAN00028: 28 0.273169 0.371199 1.96209548 :BAN00029: 29 0.314410 0.400420 1.89102054 :BAN00030: 30 0.315397 0.413677 1.81852956 :BAN00031: 31 0.346001 0.471308 0.21262005 :BAN00032: 32 0.346566 0.484695 0.11573103 :BAN00033: 33 0.420522 0.591309 0.00000000 :BAN00034: 34 0.420638 0.591309 0.00000000 :BAN00035: 35 0.678253 0.857383 0.00000000 :BAN00036: 36 0.679587 0.877199 0.00000000 :BAN00037: 37 0.699373 0.914598 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86531 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2581 0.0328 2.1656 4.3544 0.0000 1.3566 1.1920 1.2969 2.4126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1818 6.1984 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.447910 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7423 0.1772 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.452740 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087242801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420928332 Ry :2S 001: 2S -59.345541375 Ry :2PP001: 2P* -51.047640706 Ry :2P 001: 2P -50.130228796 Ry :3S 001: 3S -6.017114323 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.278 0.000 0.000 -854.278 :1S 002: 1S -2322.268060429 Ry :2S 002: 2S -355.324314513 Ry :2PP002: 2P* -332.849459974 Ry :2P 002: 2P -312.674520463 Ry :3S 002: 3S -70.068563058 Ry :3PP002: 3P* -60.830704141 Ry :3P 002: 3P -57.070395845 Ry :3DD002: 3D* -40.782264068 Ry :3D 002: 3D -39.995981518 Ry :4S 002: 4S -11.267962449 Ry :4PP002: 4P* -8.094200311 Ry :4P 002: 4P -7.380762317 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857481 0.000000 14883.101155 14888.958636 :RTO002: 2 114.704008 0.000000 226135.407251 226250.111259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4027903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003394 :DIS : CHARGE DISTANCE ( 0.0012266 for atom 1 spin 1) 0.0007830 :BIG check (qbig,qrms,qtot) 0.409D-03 0.636D-03 0.783D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0000969 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002693 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.8378 Expected 0.1690 Next 0.1064 All 0.8433 :INFO : Bounds 0.679D-01 0.200D+00 0.940D+00 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 4.605 RED 0.838 PRED 0.169 NEXT 0.106 :INFO : DMIXM and Projections 0.679D-01 0.106D+00 :DIRP : |BROYD|= 0.867D-03 |PRATT|= 0.189D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.304D-02 |PRATT|= 0.110D-02 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714129 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.231 0.000 0.000 -49.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.231000000 partial forces ------- FeTe.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.22251 *10**21 V / m**2 V20 TOT/SRF= -0.19270 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11126 0.00000 0.00000 0.11126 0.00000 0.00000 0.00000 0.11126 0.00000 0.00000 0.11126 0.00000 0.00000 0.00000 -0.22251 0.00000 0.00000 -0.22251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.33850 *10**21 V / m**2 V20 TOT/SRF= -7.22135 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16925 0.00000 0.00000 4.16925 0.00000 0.00000 0.00000 4.16925 0.00000 0.00000 4.16925 0.00000 0.00000 0.00000 -8.33850 0.00000 0.00000 -8.33850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.987 0.000 0.000 808.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403628E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403628E-03 :DEN : DENSITY INTEGRALS = -12809.045245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22277 -0.48918 -0.73359 v5,v5c,v5x 0.12987 0.64124 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70152 v5,v5c,v5x 0.01100 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286312 -3.5286312 -3.5214000 -3.5214000 -3.5203964 :EIG00006: -3.5187959 -2.2575291 -2.2575038 -2.2562890 -2.2561999 :EIG00011: -2.2560606 -2.2560606 -2.2558163 -2.2558163 -2.2547170 :EIG00016: -2.2546750 -0.4890962 -0.3860784 0.0059787 0.1522704 :EIG00021: 0.1874662 0.1874662 0.2048956 0.2763584 0.2763584 :EIG00026: 0.2854421 0.3168495 0.3712763 0.3894112 0.3894112 :EIG00031: 0.4149129 0.4577379 0.5913180 0.5913180 0.6901839 :EIG00036: 0.7933154 0.7966248 0.8608529 0.8608529 0.8678494 :EIG00041: 1.1334025 1.1475767 1.1559609 1.3369788 1.3369788 :EIG00046: 1.3716364 1.4052968 1.4335872 1.4335872 1.4612308 :EIG00051: 1.5464814 1.5464814 1.6408262 1.6982154 1.7050230 :EIG00056: 1.7050230 1.7076263 1.7299515 1.7628925 1.8655488 :EIG00061: 1.9272873 1.9272873 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155770 0.210432 2.00000000 :BAN00023: 23 0.181308 0.225112 2.00000000 :BAN00024: 24 0.209423 0.291294 2.00000000 :BAN00025: 25 0.238932 0.291294 2.00000000 :BAN00026: 26 0.239529 0.322169 2.00000000 :BAN00027: 27 0.264822 0.329292 2.00000000 :BAN00028: 28 0.273178 0.371286 1.96215847 :BAN00029: 29 0.314433 0.400425 1.89044394 :BAN00030: 30 0.315438 0.413679 1.81862457 :BAN00031: 31 0.346012 0.471324 0.21295482 :BAN00032: 32 0.346578 0.484710 0.11581820 :BAN00033: 33 0.420549 0.591318 0.00000000 :BAN00034: 34 0.420664 0.591318 0.00000000 :BAN00035: 35 0.678262 0.857392 0.00000000 :BAN00036: 36 0.679595 0.877205 0.00000000 :BAN00037: 37 0.699396 0.914598 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86536 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2579 0.0328 2.1656 4.3544 0.0000 1.3567 1.1916 1.2966 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1981 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.481357 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7423 0.1772 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.450449 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086439043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420885634 Ry :2S 001: 2S -59.345470535 Ry :2PP001: 2P* -51.047573093 Ry :2P 001: 2P -50.130160914 Ry :3S 001: 3S -6.017062780 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.286 0.000 0.000 -857.286 :1S 002: 1S -2322.268056691 Ry :2S 002: 2S -355.324313293 Ry :2PP002: 2P* -332.849458160 Ry :2P 002: 2P -312.674518820 Ry :3S 002: 3S -70.068567273 Ry :3PP002: 3P* -60.830708124 Ry :3P 002: 3P -57.070400045 Ry :3DD002: 3D* -40.782267598 Ry :3D 002: 3D -39.995985127 Ry :4S 002: 4S -11.267969954 Ry :4PP002: 4P* -8.094207629 Ry :4P 002: 4P -7.380769539 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857733 0.000000 14883.100547 14888.958280 :RTO002: 2 114.704967 0.000000 226135.407771 226250.112738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714129 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003884 :DIS : CHARGE DISTANCE ( 0.0015896 for atom 1 spin 1) 0.0009890 :BIG check (qbig,qrms,qtot) 0.530D-03 0.818D-03 0.989D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37600 DISTAN 0.0001011 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003540 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.1868 Expected 0.1064 Next 0.0775 All 1.3074 :INFO : Bounds 0.519D-01 0.200D+00 0.129D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.634 RED 1.187 PRED 0.106 NEXT 0.078 :INFO : DMIXM and Projections 0.519D-01 0.775D-01 :DIRP : |BROYD|= 0.282D-03 |PRATT|= 0.151D-03 ANGLE= 84.4 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.110D-02 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.299 0.000 0.000 -48.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.299000000 partial forces ------- FeTe.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.20820 *10**21 V / m**2 V20 TOT/SRF= -0.18031 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10410 0.00000 0.00000 0.10410 0.00000 0.00000 0.00000 0.10410 0.00000 0.00000 0.10410 0.00000 0.00000 0.00000 -0.20820 0.00000 0.00000 -0.20820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34108 *10**21 V / m**2 V20 TOT/SRF= -7.22358 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17054 0.00000 0.00000 4.17054 0.00000 0.00000 0.00000 4.17054 0.00000 0.00000 4.17054 0.00000 0.00000 0.00000 -8.34108 0.00000 0.00000 -8.34108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.113 0.000 0.000 810.113 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403956E-03 :DEN : DENSITY INTEGRALS = -12809.046978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22274 -0.48915 -0.73359 v5,v5c,v5x 0.12987 0.64124 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70151 v5,v5c,v5x 0.01100 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5285678 -3.5285678 -3.5213361 -3.5213361 -3.5203979 :EIG00006: -3.5187973 -2.2575347 -2.2575094 -2.2562951 -2.2562059 :EIG00011: -2.2560661 -2.2560661 -2.2558218 -2.2558218 -2.2547220 :EIG00016: -2.2546800 -0.4890982 -0.3860814 0.0059817 0.1523048 :EIG00021: 0.1874791 0.1874791 0.2049475 0.2763675 0.2763675 :EIG00026: 0.2854491 0.3168575 0.3713399 0.3894245 0.3894245 :EIG00031: 0.4149784 0.4577435 0.5913248 0.5913248 0.6901839 :EIG00036: 0.7933314 0.7966261 0.8608598 0.8608598 0.8678452 :EIG00041: 1.1334054 1.1475822 1.1559673 1.3369814 1.3369814 :EIG00046: 1.3716386 1.4053012 1.4335892 1.4335892 1.4612289 :EIG00051: 1.5464857 1.5464857 1.6408253 1.6982165 1.7050235 :EIG00056: 1.7050235 1.7076256 1.7299626 1.7628907 1.8655490 :EIG00061: 1.9272942 1.9272942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155780 0.210447 2.00000000 :BAN00023: 23 0.181316 0.225119 2.00000000 :BAN00024: 24 0.209433 0.291306 2.00000000 :BAN00025: 25 0.238957 0.291306 2.00000000 :BAN00026: 26 0.239553 0.322181 2.00000000 :BAN00027: 27 0.264855 0.329303 2.00000000 :BAN00028: 28 0.273199 0.371349 1.96221041 :BAN00029: 29 0.314462 0.400437 1.89008505 :BAN00030: 30 0.315478 0.413689 1.81866088 :BAN00031: 31 0.346035 0.471339 0.21316346 :BAN00032: 32 0.346600 0.484722 0.11588020 :BAN00033: 33 0.420576 0.591325 0.00000000 :BAN00034: 34 0.420691 0.591325 0.00000000 :BAN00035: 35 0.678268 0.857398 0.00000000 :BAN00036: 36 0.679601 0.877210 0.00000000 :BAN00037: 37 0.699412 0.914604 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86541 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2577 0.0328 2.1656 4.3545 0.0000 1.3568 1.1914 1.2965 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1979 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.498983 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6057 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7424 0.1772 0.0544 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.449074 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085591715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420860408 Ry :2S 001: 2S -59.345426192 Ry :2PP001: 2P* -51.047531054 Ry :2P 001: 2P -50.130118676 Ry :3S 001: 3S -6.017018933 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.093 0.000 0.000 -858.093 :1S 002: 1S -2322.268049353 Ry :2S 002: 2S -355.324309036 Ry :2PP002: 2P* -332.849453242 Ry :2P 002: 2P -312.674514097 Ry :3S 002: 3S -70.068568776 Ry :3PP002: 3P* -60.830709385 Ry :3P 002: 3P -57.070401532 Ry :3DD002: 3D* -40.782268404 Ry :3D 002: 3D -39.995986016 Ry :4S 002: 4S -11.267975554 Ry :4PP002: 4P* -8.094213236 Ry :4P 002: 4P -7.380775185 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857733 0.000000 14883.100328 14888.958060 :RTO002: 2 114.705437 0.000000 226135.407742 226250.113179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004701 :DIS : CHARGE DISTANCE ( 0.0018473 for atom 1 spin 1) 0.0011587 :BIG check (qbig,qrms,qtot) 0.616D-03 0.953D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37596 DISTAN 0.0001053 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004077 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0978 Expected 0.0775 Next 0.0662 All 1.1496 :INFO : Bounds 0.452D-01 0.200D+00 0.151D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 1.098 PRED 0.078 NEXT 0.066 :INFO : DMIXM and Projections 0.452D-01 0.662D-01 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.139D-03 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.982D-03 |PRATT|= 0.110D-02 ANGLE= 48.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.980 0.000 0.000 -47.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.980000000 partial forces ------- FeTe.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.22138 *10**21 V / m**2 V20 TOT/SRF= -0.19172 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11069 0.00000 0.00000 0.11069 0.00000 0.00000 0.00000 0.11069 0.00000 0.00000 0.11069 0.00000 0.00000 0.00000 -0.22138 0.00000 0.00000 -0.22138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34109 *10**21 V / m**2 V20 TOT/SRF= -7.22359 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17054 0.00000 0.00000 4.17054 0.00000 0.00000 0.00000 4.17054 0.00000 0.00000 4.17054 0.00000 0.00000 0.00000 -8.34109 0.00000 0.00000 -8.34109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.076 0.000 0.000 810.076 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403848E-03 :DEN : DENSITY INTEGRALS = -12809.045698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22278 -0.48919 -0.73359 v5,v5c,v5x 0.12988 0.64125 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286165 -3.5286165 -3.5213851 -3.5213851 -3.5203940 :EIG00006: -3.5187934 -2.2575325 -2.2575072 -2.2562926 -2.2562034 :EIG00011: -2.2560631 -2.2560631 -2.2558188 -2.2558188 -2.2547191 :EIG00016: -2.2546771 -0.4890984 -0.3860809 0.0059787 0.1522753 :EIG00021: 0.1874676 0.1874676 0.2049043 0.2763592 0.2763592 :EIG00026: 0.2854448 0.3168518 0.3712893 0.3894141 0.3894141 :EIG00031: 0.4149264 0.4577414 0.5913203 0.5913203 0.6901814 :EIG00036: 0.7933179 0.7966252 0.8608529 0.8608529 0.8678473 :EIG00041: 1.1334039 1.1475790 1.1559639 1.3369766 1.3369766 :EIG00046: 1.3716398 1.4052994 1.4335891 1.4335891 1.4612283 :EIG00051: 1.5464827 1.5464827 1.6408261 1.6982167 1.7050234 :EIG00056: 1.7050234 1.7076235 1.7299546 1.7628895 1.8655481 :EIG00061: 1.9272894 1.9272894 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155771 0.210436 2.00000000 :BAN00023: 23 0.181309 0.225112 2.00000000 :BAN00024: 24 0.209427 0.291295 2.00000000 :BAN00025: 25 0.238936 0.291295 2.00000000 :BAN00026: 26 0.239533 0.322172 2.00000000 :BAN00027: 27 0.264827 0.329296 2.00000000 :BAN00028: 28 0.273182 0.371299 1.96216773 :BAN00029: 29 0.314438 0.400427 1.89037421 :BAN00030: 30 0.315446 0.413680 1.81863595 :BAN00031: 31 0.346018 0.471329 0.21298981 :BAN00032: 32 0.346583 0.484713 0.11583230 :BAN00033: 33 0.420556 0.591320 0.00000000 :BAN00034: 34 0.420671 0.591320 0.00000000 :BAN00035: 35 0.678264 0.857394 0.00000000 :BAN00036: 36 0.679597 0.877207 0.00000000 :BAN00037: 37 0.699400 0.914598 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86537 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2578 0.0328 2.1656 4.3544 0.0000 1.3568 1.1916 1.2966 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1981 0.3015 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.484705 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7424 0.1772 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.449533 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086296967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420866390 Ry :2S 001: 2S -59.345449457 Ry :2PP001: 2P* -51.047552157 Ry :2P 001: 2P -50.130139970 Ry :3S 001: 3S -6.017051115 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.156 0.000 0.000 -858.156 :1S 002: 1S -2322.268057544 Ry :2S 002: 2S -355.324314359 Ry :2PP002: 2P* -332.849459149 Ry :2P 002: 2P -312.674519830 Ry :3S 002: 3S -70.068569324 Ry :3PP002: 3P* -60.830710133 Ry :3P 002: 3P -57.070402097 Ry :3DD002: 3D* -40.782269510 Ry :3D 002: 3D -39.995987054 Ry :4S 002: 4S -11.267972926 Ry :4PP002: 4P* -8.094210590 Ry :4P 002: 4P -7.380772501 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857792 0.000000 14883.100317 14888.958109 :RTO002: 2 114.705279 0.000000 226135.407769 226250.113047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004081 :DIS : CHARGE DISTANCE ( 0.0016732 for atom 1 spin 1) 0.0010406 :BIG check (qbig,qrms,qtot) 0.558D-03 0.861D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37594 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003700 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9424 Expected 0.0662 Next 0.0697 All 0.9087 :INFO : Bounds 0.497D-01 0.200D+00 0.143D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.745 RED 0.942 PRED 0.066 NEXT 0.070 :INFO : DMIXM and Projections 0.497D-01 0.697D-01 :DIRP : |BROYD|= 0.939D-04 |PRATT|= 0.151D-03 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.432D-03 |PRATT|= 0.110D-02 ANGLE= 128.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.080 0.000 0.000 -48.080 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.080000000 partial forces ------- FeTe.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.21591 *10**21 V / m**2 V20 TOT/SRF= -0.18698 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10795 0.00000 0.00000 0.10795 0.00000 0.00000 0.00000 0.10795 0.00000 0.00000 0.10795 0.00000 0.00000 0.00000 -0.21591 0.00000 0.00000 -0.21591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34219 *10**21 V / m**2 V20 TOT/SRF= -7.22455 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17109 0.00000 0.00000 4.17109 0.00000 0.00000 0.00000 4.17109 0.00000 0.00000 4.17109 0.00000 0.00000 0.00000 -8.34219 0.00000 0.00000 -8.34219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.958 0.000 0.000 809.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454292E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403675E-03 :DEN : DENSITY INTEGRALS = -12809.046038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22277 -0.48918 -0.73359 v5,v5c,v5x 0.12988 0.64125 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286000 -3.5286000 -3.5213685 -3.5213685 -3.5203996 :EIG00006: -3.5187991 -2.2575333 -2.2575080 -2.2562935 -2.2562043 :EIG00011: -2.2560640 -2.2560640 -2.2558197 -2.2558197 -2.2547198 :EIG00016: -2.2546778 -0.4890979 -0.3860806 0.0059794 0.1522857 :EIG00021: 0.1874705 0.1874705 0.2049195 0.2763616 0.2763616 :EIG00026: 0.2854440 0.3168514 0.3713070 0.3894166 0.3894166 :EIG00031: 0.4149445 0.4577420 0.5913213 0.5913213 0.6901829 :EIG00036: 0.7933235 0.7966246 0.8608553 0.8608553 0.8678465 :EIG00041: 1.1334044 1.1475799 1.1559645 1.3369784 1.3369784 :EIG00046: 1.3716391 1.4053001 1.4335891 1.4335891 1.4612289 :EIG00051: 1.5464837 1.5464837 1.6408273 1.6982165 1.7050237 :EIG00056: 1.7050237 1.7076243 1.7299573 1.7628915 1.8655484 :EIG00061: 1.9272906 1.9272906 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155774 0.210439 2.00000000 :BAN00023: 23 0.181311 0.225115 2.00000000 :BAN00024: 24 0.209428 0.291298 2.00000000 :BAN00025: 25 0.238942 0.291298 2.00000000 :BAN00026: 26 0.239539 0.322172 2.00000000 :BAN00027: 27 0.264836 0.329297 2.00000000 :BAN00028: 28 0.273186 0.371316 1.96218268 :BAN00029: 29 0.314445 0.400430 1.89026315 :BAN00030: 30 0.315456 0.413682 1.81864703 :BAN00031: 31 0.346022 0.471332 0.21305837 :BAN00032: 32 0.346587 0.484716 0.11584876 :BAN00033: 33 0.420561 0.591321 0.00000000 :BAN00034: 34 0.420676 0.591321 0.00000000 :BAN00035: 35 0.678265 0.857395 0.00000000 :BAN00036: 36 0.679599 0.877208 0.00000000 :BAN00037: 37 0.699404 0.914600 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86538 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2578 0.0328 2.1656 4.3545 0.0000 1.3568 1.1915 1.2965 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1980 0.3015 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.490781 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7424 0.1772 0.0544 0.2601 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.449429 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086085051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420869484 Ry :2S 001: 2S -59.345445135 Ry :2PP001: 2P* -51.047548796 Ry :2P 001: 2P -50.130136524 Ry :3S 001: 3S -6.017041714 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.041 0.000 0.000 -858.041 :1S 002: 1S -2322.268054189 Ry :2S 002: 2S -355.324312111 Ry :2PP002: 2P* -332.849456674 Ry :2P 002: 2P -312.674517423 Ry :3S 002: 3S -70.068568960 Ry :3PP002: 3P* -60.830709690 Ry :3P 002: 3P -57.070401727 Ry :3DD002: 3D* -40.782268924 Ry :3D 002: 3D -39.995986495 Ry :4S 002: 4S -11.267973814 Ry :4PP002: 4P* -8.094211473 Ry :4P 002: 4P -7.380773390 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857775 0.000000 14883.100307 14888.958081 :RTO002: 2 114.705311 0.000000 226135.407821 226250.113132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004250 :DIS : CHARGE DISTANCE ( 0.0017239 for atom 1 spin 1) 0.0010744 :BIG check (qbig,qrms,qtot) 0.575D-03 0.888D-03 0.107D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37595 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003828 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 1.0190 Expected 0.0697 Next 0.0519 All 1.0340 :INFO : Bounds 0.481D-01 0.200D+00 0.193D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.807 RED 1.019 PRED 0.070 NEXT 0.052 :INFO : DMIXM and Projections 0.481D-01 0.519D-01 :DIRP : |BROYD|= 0.512D-03 |PRATT|= 0.148D-03 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.110D-02 ANGLE= 124.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.083 0.000 0.000 -48.083 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.083 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.083000000 partial forces ------- FeTe.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.20136 *10**21 V / m**2 V20 TOT/SRF= -0.17439 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10068 0.00000 0.00000 0.10068 0.00000 0.00000 0.00000 0.10068 0.00000 0.00000 0.10068 0.00000 0.00000 0.00000 -0.20136 0.00000 0.00000 -0.20136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34538 *10**21 V / m**2 V20 TOT/SRF= -7.22731 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17269 0.00000 0.00000 4.17269 0.00000 0.00000 0.00000 4.17269 0.00000 0.00000 4.17269 0.00000 0.00000 0.00000 -8.34538 0.00000 0.00000 -8.34538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.851 0.000 0.000 807.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402331E-03 :DEN : DENSITY INTEGRALS = -12809.046718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22273 -0.48915 -0.73358 v5,v5c,v5x 0.12985 0.64122 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5285427 -3.5285427 -3.5213110 -3.5213110 -3.5204058 :EIG00006: -3.5188052 -2.2575411 -2.2575158 -2.2563014 -2.2562123 :EIG00011: -2.2560710 -2.2560710 -2.2558267 -2.2558267 -2.2547262 :EIG00016: -2.2546842 -0.4890938 -0.3860764 0.0059818 0.1523240 :EIG00021: 0.1874876 0.1874876 0.2049739 0.2763745 0.2763745 :EIG00026: 0.2854473 0.3168583 0.3713677 0.3894293 0.3894293 :EIG00031: 0.4150060 0.4577390 0.5913252 0.5913252 0.6901939 :EIG00036: 0.7933486 0.7966221 0.8608640 0.8608640 0.8678461 :EIG00041: 1.1334083 1.1475808 1.1559593 1.3369885 1.3369885 :EIG00046: 1.3716292 1.4052986 1.4335849 1.4335849 1.4612346 :EIG00051: 1.5464857 1.5464857 1.6408365 1.6982117 1.7050252 :EIG00056: 1.7050252 1.7076343 1.7299652 1.7629086 1.8655517 :EIG00061: 1.9272927 1.9272927 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155784 0.210449 2.00000000 :BAN00023: 23 0.181321 0.225126 2.00000000 :BAN00024: 24 0.209432 0.291315 2.00000000 :BAN00025: 25 0.238968 0.291315 2.00000000 :BAN00026: 26 0.239564 0.322184 2.00000000 :BAN00027: 27 0.264873 0.329301 2.00000000 :BAN00028: 28 0.273209 0.371377 1.96223778 :BAN00029: 29 0.314475 0.400442 1.88991370 :BAN00030: 30 0.315495 0.413695 1.81866971 :BAN00031: 31 0.346043 0.471343 0.21327461 :BAN00032: 32 0.346609 0.484725 0.11590420 :BAN00033: 33 0.420582 0.591325 0.00000000 :BAN00034: 34 0.420697 0.591325 0.00000000 :BAN00035: 35 0.678273 0.857397 0.00000000 :BAN00036: 36 0.679606 0.877212 0.00000000 :BAN00037: 37 0.699414 0.914612 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86542 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2576 0.0328 2.1656 4.3544 0.0000 1.3569 1.1913 1.2964 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1979 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.507992 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6057 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7425 0.1772 0.0544 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.448660 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085286363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420858195 Ry :2S 001: 2S -59.345417001 Ry :2PP001: 2P* -51.047522841 Ry :2P 001: 2P -50.130110378 Ry :3S 001: 3S -6.017004818 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.475 0.000 0.000 -856.475 :1S 002: 1S -2322.268064094 Ry :2S 002: 2S -355.324322057 Ry :2PP002: 2P* -332.849466611 Ry :2P 002: 2P -312.674527362 Ry :3S 002: 3S -70.068578881 Ry :3PP002: 3P* -60.830719612 Ry :3P 002: 3P -57.070411643 Ry :3DD002: 3D* -40.782278851 Ry :3D 002: 3D -39.995996421 Ry :4S 002: 4S -11.267982434 Ry :4PP002: 4P* -8.094219848 Ry :4P 002: 4P -7.380781589 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857648 0.000000 14883.100063 14888.957711 :RTO002: 2 114.705229 0.000000 226135.408743 226250.113972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4032861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005001 :DIS : CHARGE DISTANCE ( 0.0019029 for atom 1 spin 1) 0.0012015 :BIG check (qbig,qrms,qtot) 0.634D-03 0.984D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37594 DISTAN 0.0001104 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004277 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 1.0947 Expected 0.0519 Next 0.0466 All 1.1166 :INFO : Bounds 0.431D-01 0.200D+00 0.215D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 4.885 RED 1.095 PRED 0.052 NEXT 0.047 :INFO : DMIXM and Projections 0.431D-01 0.466D-01 :DIRP : |BROYD|= 0.558D-04 |PRATT|= 0.145D-03 ANGLE= 106.8 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.110D-02 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.624 0.000 0.000 -48.624 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.624 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.624000000 partial forces ------- FeTe.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.20248 *10**21 V / m**2 V20 TOT/SRF= -0.17535 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10124 0.00000 0.00000 0.10124 0.00000 0.00000 0.00000 0.10124 0.00000 0.00000 0.10124 0.00000 0.00000 0.00000 -0.20248 0.00000 0.00000 -0.20248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34521 *10**21 V / m**2 V20 TOT/SRF= -7.22716 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17260 0.00000 0.00000 4.17260 0.00000 0.00000 0.00000 4.17260 0.00000 0.00000 4.17260 0.00000 0.00000 0.00000 -8.34521 0.00000 0.00000 -8.34521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.632 0.000 0.000 807.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402174E-03 :DEN : DENSITY INTEGRALS = -12809.046624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22273 -0.48915 -0.73358 v5,v5c,v5x 0.12984 0.64122 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5285449 -3.5285449 -3.5213133 -3.5213133 -3.5204036 :EIG00006: -3.5188031 -2.2575413 -2.2575160 -2.2563016 -2.2562124 :EIG00011: -2.2560710 -2.2560710 -2.2558267 -2.2558267 -2.2547263 :EIG00016: -2.2546843 -0.4890935 -0.3860760 0.0059819 0.1523230 :EIG00021: 0.1874881 0.1874881 0.2049723 0.2763749 0.2763749 :EIG00026: 0.2854481 0.3168592 0.3713653 0.3894295 0.3894295 :EIG00031: 0.4150036 0.4577384 0.5913251 0.5913251 0.6901946 :EIG00036: 0.7933487 0.7966220 0.8608639 0.8608639 0.8678464 :EIG00041: 1.1334086 1.1475804 1.1559582 1.3369887 1.3369887 :EIG00046: 1.3716281 1.4052980 1.4335843 1.4335843 1.4612349 :EIG00051: 1.5464856 1.5464856 1.6408376 1.6982111 1.7050253 :EIG00056: 1.7050253 1.7076352 1.7299647 1.7629101 1.8655520 :EIG00061: 1.9272922 1.9272922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155784 0.210449 2.00000000 :BAN00023: 23 0.181321 0.225126 2.00000000 :BAN00024: 24 0.209432 0.291316 2.00000000 :BAN00025: 25 0.238968 0.291316 2.00000000 :BAN00026: 26 0.239564 0.322185 2.00000000 :BAN00027: 27 0.264872 0.329301 2.00000000 :BAN00028: 28 0.273209 0.371375 1.96223603 :BAN00029: 29 0.314474 0.400442 1.88993298 :BAN00030: 30 0.315494 0.413696 1.81866588 :BAN00031: 31 0.346044 0.471343 0.21326342 :BAN00032: 32 0.346609 0.484724 0.11590170 :BAN00033: 33 0.420581 0.591325 0.00000000 :BAN00034: 34 0.420696 0.591325 0.00000000 :BAN00035: 35 0.678274 0.857397 0.00000000 :BAN00036: 36 0.679607 0.877212 0.00000000 :BAN00037: 37 0.699413 0.914612 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86542 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2576 0.0328 2.1656 4.3544 0.0000 1.3569 1.1913 1.2964 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1979 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.506753 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6057 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7425 0.1772 0.0544 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.448629 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.085301269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420855577 Ry :2S 001: 2S -59.345416453 Ry :2PP001: 2P* -51.047522021 Ry :2P 001: 2P -50.130109582 Ry :3S 001: 3S -6.017005678 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.323 0.000 0.000 -856.323 :1S 002: 1S -2322.268067080 Ry :2S 002: 2S -355.324324380 Ry :2PP002: 2P* -332.849469072 Ry :2P 002: 2P -312.674529782 Ry :3S 002: 3S -70.068580021 Ry :3PP002: 3P* -60.830720801 Ry :3P 002: 3P -57.070412787 Ry :3DD002: 3D* -40.782280132 Ry :3D 002: 3D -39.995997685 Ry :4S 002: 4S -11.267982673 Ry :4PP002: 4P* -8.094220065 Ry :4P 002: 4P -7.380781783 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857640 0.000000 14883.100033 14888.957673 :RTO002: 2 114.705189 0.000000 226135.408830 226250.114019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4032850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004991 :DIS : CHARGE DISTANCE ( 0.0018950 for atom 1 spin 1) 0.0011971 :BIG check (qbig,qrms,qtot) 0.632D-03 0.980D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37594 DISTAN 0.0001109 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004258 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9999 Expected 0.0466 Next 0.0487 All 0.9957 :INFO : Bounds 0.433D-01 0.200D+00 0.206D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 4.966 RED 1.000 PRED 0.047 NEXT 0.049 :INFO : DMIXM and Projections 0.433D-01 0.487D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.148D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.110D-02 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.691 0.000 0.000 -48.691 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.691000000 partial forces ------- FeTe.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.21502 *10**21 V / m**2 V20 TOT/SRF= -0.18621 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10751 0.00000 0.00000 0.10751 0.00000 0.00000 0.00000 0.10751 0.00000 0.00000 0.10751 0.00000 0.00000 0.00000 -0.21502 0.00000 0.00000 -0.21502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.34912 *10**21 V / m**2 V20 TOT/SRF= -7.23055 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17456 0.00000 0.00000 4.17456 0.00000 0.00000 0.00000 4.17456 0.00000 0.00000 4.17456 0.00000 0.00000 0.00000 -8.34912 0.00000 0.00000 -8.34912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.421 0.000 0.000 807.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402498E-03 :DEN : DENSITY INTEGRALS = -12809.045277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22277 -0.48918 -0.73359 v5,v5c,v5x 0.12984 0.64122 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70151 v5,v5c,v5x 0.01100 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5285940 -3.5285940 -3.5213626 -3.5213626 -3.5204003 :EIG00006: -3.5187998 -2.2575413 -2.2575160 -2.2563017 -2.2562125 :EIG00011: -2.2560706 -2.2560706 -2.2558263 -2.2558263 -2.2547256 :EIG00016: -2.2546836 -0.4890937 -0.3860757 0.0059775 0.1522942 :EIG00021: 0.1874781 0.1874781 0.2049296 0.2763673 0.2763673 :EIG00026: 0.2854446 0.3168557 0.3713155 0.3894194 0.3894194 :EIG00031: 0.4149517 0.4577337 0.5913198 0.5913198 0.6901923 :EIG00036: 0.7933344 0.7966231 0.8608562 0.8608562 0.8678514 :EIG00041: 1.1334060 1.1475765 1.1559572 1.3369864 1.3369864 :EIG00046: 1.3716291 1.4052961 1.4335834 1.4335834 1.4612367 :EIG00051: 1.5464806 1.5464806 1.6408333 1.6982127 1.7050251 :EIG00056: 1.7050251 1.7076335 1.7299552 1.7629053 1.8655507 :EIG00061: 1.9272884 1.9272884 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155774 0.210436 2.00000000 :BAN00023: 23 0.181315 0.225120 2.00000000 :BAN00024: 24 0.209425 0.291306 2.00000000 :BAN00025: 25 0.238948 0.291306 2.00000000 :BAN00026: 26 0.239544 0.322177 2.00000000 :BAN00027: 27 0.264846 0.329295 2.00000000 :BAN00028: 28 0.273193 0.371325 1.96219465 :BAN00029: 29 0.314452 0.400433 1.89021709 :BAN00030: 30 0.315463 0.413687 1.81864129 :BAN00031: 31 0.346027 0.471332 0.21309186 :BAN00032: 32 0.346592 0.484715 0.11585511 :BAN00033: 33 0.420561 0.591320 0.00000000 :BAN00034: 34 0.420677 0.591320 0.00000000 :BAN00035: 35 0.678267 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877207 0.00000000 :BAN00037: 37 0.699402 0.914606 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86539 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2578 0.0328 2.1656 4.3544 0.0000 1.3568 1.1915 1.2965 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1819 6.1980 0.3015 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.492653 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7424 0.1772 0.0544 0.2602 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.449370 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086045893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420879346 Ry :2S 001: 2S -59.345451385 Ry :2PP001: 2P* -51.047555749 Ry :2P 001: 2P -50.130143414 Ry :3S 001: 3S -6.017038682 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.233 0.000 0.000 -856.233 :1S 002: 1S -2322.268063788 Ry :2S 002: 2S -355.324321441 Ry :2PP002: 2P* -332.849466030 Ry :2P 002: 2P -312.674526769 Ry :3S 002: 3S -70.068578307 Ry :3PP002: 3P* -60.830719038 Ry :3P 002: 3P -57.070411071 Ry :3DD002: 3D* -40.782278253 Ry :3D 002: 3D -39.995995823 Ry :4S 002: 4S -11.267982090 Ry :4PP002: 4P* -8.094219551 Ry :4P 002: 4P -7.380781324 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857660 0.000000 14883.100202 14888.957862 :RTO002: 2 114.705111 0.000000 226135.408459 226250.113570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004536 :DIS : CHARGE DISTANCE ( 0.0017090 for atom 1 spin 1) 0.0010813 :BIG check (qbig,qrms,qtot) 0.570D-03 0.884D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37590 DISTAN 0.0001040 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003857 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9220 Expected 0.0487 Next 0.1162 All 0.9065 :INFO : Bounds 0.477D-01 0.200D+00 0.860D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 5.739 RED 0.922 PRED 0.049 NEXT 0.116 :INFO : DMIXM and Projections 0.477D-01 0.116D+00 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.177D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.111D-02 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.812 0.000 0.000 -48.812 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.812 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.812000000 partial forces ------- FeTe.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.33855 *10**21 V / m**2 V20 TOT/SRF= -0.29320 0.01001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16928 0.00000 0.00000 0.16928 0.00000 0.00000 0.00000 0.16928 0.00000 0.00000 0.16928 0.00000 0.00000 0.00000 -0.33855 0.00000 0.00000 -0.33855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.38071 *10**21 V / m**2 V20 TOT/SRF= -7.25791 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19036 0.00000 0.00000 4.19036 0.00000 0.00000 0.00000 4.19036 0.00000 0.00000 4.19036 0.00000 0.00000 0.00000 -8.38071 0.00000 0.00000 -8.38071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.363 0.000 0.000 806.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404157E-03 :DEN : DENSITY INTEGRALS = -12809.033439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48945 -0.73366 v5,v5c,v5x 0.12987 0.64123 -0.51135 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290661 -3.5290661 -3.5218376 -3.5218376 -3.5203510 :EIG00006: -3.5187506 -2.2575314 -2.2575061 -2.2562923 -2.2562031 :EIG00011: -2.2560568 -2.2560568 -2.2558124 -2.2558124 -2.2547101 :EIG00016: -2.2546681 -0.4890967 -0.3860733 0.0059417 0.1520150 :EIG00021: 0.1873837 0.1873837 0.2045181 0.2762961 0.2762961 :EIG00026: 0.2854197 0.3168276 0.3708323 0.3893262 0.3893262 :EIG00031: 0.4144525 0.4576963 0.5912732 0.5912732 0.6901694 :EIG00036: 0.7931955 0.7966339 0.8607857 0.8607857 0.8678946 :EIG00041: 1.1333848 1.1475419 1.1559453 1.3369596 1.3369596 :EIG00046: 1.3716392 1.4052773 1.4335767 1.4335767 1.4612469 :EIG00051: 1.5464391 1.5464391 1.6408047 1.6982268 1.7050235 :EIG00056: 1.7050235 1.7076170 1.7298677 1.7628678 1.8655412 :EIG00061: 1.9272503 1.9272503 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155682 0.210326 2.00000000 :BAN00023: 23 0.181263 0.225061 2.00000000 :BAN00024: 24 0.209361 0.291209 2.00000000 :BAN00025: 25 0.238752 0.291209 2.00000000 :BAN00026: 26 0.239359 0.322112 2.00000000 :BAN00027: 27 0.264591 0.329242 2.00000000 :BAN00028: 28 0.273048 0.370842 1.96182962 :BAN00029: 29 0.314237 0.400349 1.89301408 :BAN00030: 30 0.315169 0.413610 1.81836893 :BAN00031: 31 0.345872 0.471229 0.21139110 :BAN00032: 32 0.346437 0.484628 0.11539626 :BAN00033: 33 0.420377 0.591273 0.00000000 :BAN00034: 34 0.420495 0.591273 0.00000000 :BAN00035: 35 0.678215 0.857356 0.00000000 :BAN00036: 36 0.679551 0.877169 0.00000000 :BAN00037: 37 0.699291 0.914551 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2592 0.0328 2.1655 4.3544 0.0000 1.3561 1.1933 1.2977 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.1995 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.351582 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6055 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7419 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.455435 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092902305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.838127099 = 26.1684929798 sum_i Sigma_oo(i)*n(i)/2= 81.8790815367 *n/2= 81.8361110866 :EORB -0.734690159588 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421070026 Ry :2S 001: 2S -59.345762858 Ry :2PP001: 2P* -51.047853507 Ry :2P 001: 2P -50.130442360 Ry :3S 001: 3S -6.017349733 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.038 0.000 0.000 -856.038 :1S 002: 1S -2322.268041797 Ry :2S 002: 2S -355.324297608 Ry :2PP002: 2P* -332.849442364 Ry :2P 002: 2P -312.674503050 Ry :3S 002: 3S -70.068556302 Ry :3PP002: 3P* -60.830696972 Ry :3P 002: 3P -57.070389098 Ry :3DD002: 3D* -40.782255862 Ry :3D 002: 3D -39.995973467 Ry :4S 002: 4S -11.267966000 Ry :4PP002: 4P* -8.094204249 Ry :4P 002: 4P -7.380766608 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857893 0.000000 14883.101398 14888.959291 :RTO002: 2 114.704240 0.000000 226135.405055 226250.109295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0000791 for atom 1 spin 1) 0.0000673 :BIG check (qbig,qrms,qtot) 0.264D-04 0.483D-04 0.673D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37568 DISTAN 0.0000554 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000273 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.3796 Expected 0.1162 Next 0.9960 All 0.0972 :INFO : Bounds 0.954D-01 0.200D+00 0.100D+00 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 0.380 PRED 0.116 NEXT 0.996 :INFO : DMIXM and Projections 0.954D-01 0.996D+00 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.148D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.214D-03 ANGLE= 18.9 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.675 0.000 0.000 -49.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.675000000 partial forces ------- FeTe.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33847 *10**21 V / m**2 V20 TOT/SRF= -0.29313 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16924 0.00000 0.00000 0.16924 0.00000 0.00000 0.00000 0.16924 0.00000 0.00000 0.16924 0.00000 0.00000 0.00000 -0.33847 0.00000 0.00000 -0.33847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.38394 *10**21 V / m**2 V20 TOT/SRF= -7.26071 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19197 0.00000 0.00000 4.19197 0.00000 0.00000 0.00000 4.19197 0.00000 0.00000 4.19197 0.00000 0.00000 0.00000 -8.38394 0.00000 0.00000 -8.38394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.314 0.000 0.000 807.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403672E-03 :DEN : DENSITY INTEGRALS = -12809.033922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48945 -0.73366 v5,v5c,v5x 0.12988 0.64124 -0.51136 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290678 -3.5290678 -3.5218392 -3.5218392 -3.5203498 :EIG00006: -3.5187494 -2.2575288 -2.2575035 -2.2562897 -2.2562005 :EIG00011: -2.2560535 -2.2560535 -2.2558091 -2.2558091 -2.2547064 :EIG00016: -2.2546644 -0.4890971 -0.3860738 0.0059424 0.1520124 :EIG00021: 0.1873821 0.1873821 0.2045142 0.2762952 0.2762952 :EIG00026: 0.2854204 0.3168274 0.3708297 0.3893257 0.3893257 :EIG00031: 0.4144498 0.4577006 0.5912745 0.5912745 0.6901682 :EIG00036: 0.7931950 0.7966347 0.8607851 0.8607851 0.8678942 :EIG00041: 1.1333867 1.1475439 1.1559475 1.3369576 1.3369576 :EIG00046: 1.3716426 1.4052785 1.4335785 1.4335785 1.4612444 :EIG00051: 1.5464413 1.5464413 1.6408098 1.6982295 1.7050242 :EIG00056: 1.7050242 1.7076153 1.7298681 1.7628699 1.8655420 :EIG00061: 1.9272505 1.9272505 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155682 0.210328 2.00000000 :BAN00023: 23 0.181262 0.225060 2.00000000 :BAN00024: 24 0.209363 0.291208 2.00000000 :BAN00025: 25 0.238748 0.291208 2.00000000 :BAN00026: 26 0.239358 0.322111 2.00000000 :BAN00027: 27 0.264588 0.329244 2.00000000 :BAN00028: 28 0.273046 0.370839 1.96182517 :BAN00029: 29 0.314236 0.400348 1.89303167 :BAN00030: 30 0.315166 0.413608 1.81837292 :BAN00031: 31 0.345871 0.471230 0.21137639 :BAN00032: 32 0.346436 0.484629 0.11539386 :BAN00033: 33 0.420377 0.591274 0.00000000 :BAN00034: 34 0.420495 0.591274 0.00000000 :BAN00035: 35 0.678216 0.857359 0.00000000 :BAN00036: 36 0.679552 0.877170 0.00000000 :BAN00037: 37 0.699291 0.914550 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2598 0.0328 2.1655 4.3544 0.0000 1.3544 1.1930 1.3019 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.163906 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469991 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094084382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421071410 Ry :2S 001: 2S -59.345762429 Ry :2PP001: 2P* -51.047853265 Ry :2P 001: 2P -50.130442102 Ry :3S 001: 3S -6.017350197 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.707 0.000 0.000 -856.707 :1S 002: 1S -2322.268033328 Ry :2S 002: 2S -355.324289747 Ry :2PP002: 2P* -332.849434374 Ry :2P 002: 2P -312.674495099 Ry :3S 002: 3S -70.068549888 Ry :3PP002: 3P* -60.830690493 Ry :3P 002: 3P -57.070382694 Ry :3DD002: 3D* -40.782249258 Ry :3D 002: 3D -39.995966887 Ry :4S 002: 4S -11.267962156 Ry :4PP002: 4P* -8.094200547 Ry :4P 002: 4P -7.380763023 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856797 0.000000 14883.101188 14888.957986 :RTO002: 2 114.700559 0.000000 226135.404962 226250.105521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002452 :DIS : CHARGE DISTANCE ( 0.0003722 for atom 1 spin 1) 0.0003087 :BIG check (qbig,qrms,qtot) 0.124D-03 0.223D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37574 DISTAN 0.0000837 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002015 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 5.3299 Expected 0.9960 Next 0.1549 All 5.4493 :INFO : Bounds 0.477D-01 0.200D+00 0.645D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.471 RED 5.330 PRED 0.996 NEXT 0.155 :INFO : DMIXM and Projections 0.477D-01 0.155D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.111D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.380D-03 |PRATT|= 0.581D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.393 0.000 0.000 -49.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.393000000 partial forces ------- FeTe.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.33395 *10**21 V / m**2 V20 TOT/SRF= -0.28921 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16697 0.00000 0.00000 0.16697 0.00000 0.00000 0.00000 0.16697 0.00000 0.00000 0.16697 0.00000 0.00000 0.00000 -0.33395 0.00000 0.00000 -0.33395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.38150 *10**21 V / m**2 V20 TOT/SRF= -7.25860 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19075 0.00000 0.00000 4.19075 0.00000 0.00000 0.00000 4.19075 0.00000 0.00000 4.19075 0.00000 0.00000 0.00000 -8.38150 0.00000 0.00000 -8.38150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.423 0.000 0.000 806.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403557E-03 :DEN : DENSITY INTEGRALS = -12809.033830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22309 -0.48944 -0.73365 v5,v5c,v5x 0.12987 0.64123 -0.51136 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290545 -3.5290545 -3.5218258 -3.5218258 -3.5203552 :EIG00006: -3.5187548 -2.2575304 -2.2575050 -2.2562911 -2.2562020 :EIG00011: -2.2560555 -2.2560555 -2.2558111 -2.2558111 -2.2547086 :EIG00016: -2.2546666 -0.4890959 -0.3860727 0.0059433 0.1520229 :EIG00021: 0.1873856 0.1873856 0.2045291 0.2762977 0.2762977 :EIG00026: 0.2854189 0.3168266 0.3708448 0.3893279 0.3893279 :EIG00031: 0.4144654 0.4576984 0.5912742 0.5912742 0.6901711 :EIG00036: 0.7932005 0.7966330 0.8607882 0.8607882 0.8678933 :EIG00041: 1.1333863 1.1475432 1.1559450 1.3369607 1.3369607 :EIG00046: 1.3716387 1.4052774 1.4335768 1.4335768 1.4612464 :EIG00051: 1.5464412 1.5464412 1.6408097 1.6982267 1.7050239 :EIG00056: 1.7050239 1.7076181 1.7298700 1.7628730 1.8655424 :EIG00061: 1.9272508 1.9272508 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155685 0.210329 2.00000000 :BAN00023: 23 0.181264 0.225063 2.00000000 :BAN00024: 24 0.209363 0.291212 2.00000000 :BAN00025: 25 0.238760 0.291212 2.00000000 :BAN00026: 26 0.239364 0.322112 2.00000000 :BAN00027: 27 0.264598 0.329243 2.00000000 :BAN00028: 28 0.273051 0.370854 1.96183783 :BAN00029: 29 0.314242 0.400350 1.89293594 :BAN00030: 30 0.315176 0.413611 1.81837802 :BAN00031: 31 0.345874 0.471231 0.21144085 :BAN00032: 32 0.346440 0.484630 0.11540736 :BAN00033: 33 0.420380 0.591274 0.00000000 :BAN00034: 34 0.420498 0.591274 0.00000000 :BAN00035: 35 0.678217 0.857358 0.00000000 :BAN00036: 36 0.679553 0.877170 0.00000000 :BAN00037: 37 0.699294 0.914553 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3545 1.1929 1.3019 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.168974 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7417 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.470248 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093920042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421071544 Ry :2S 001: 2S -59.345759623 Ry :2PP001: 2P* -51.047850850 Ry :2P 001: 2P -50.130439651 Ry :3S 001: 3S -6.017343180 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.035 0.000 0.000 -856.035 :1S 002: 1S -2322.268039559 Ry :2S 002: 2S -355.324295449 Ry :2PP002: 2P* -332.849440199 Ry :2P 002: 2P -312.674500888 Ry :3S 002: 3S -70.068554216 Ry :3PP002: 3P* -60.830694880 Ry :3P 002: 3P -57.070387018 Ry :3DD002: 3D* -40.782253767 Ry :3D 002: 3D -39.995971374 Ry :4S 002: 4S -11.267964548 Ry :4PP002: 4P* -8.094202830 Ry :4P 002: 4P -7.380765214 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856739 0.000000 14883.101290 14888.958029 :RTO002: 2 114.700438 0.000000 226135.405210 226250.105648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002314 :DIS : CHARGE DISTANCE ( 0.0003475 for atom 1 spin 1) 0.0002894 :BIG check (qbig,qrms,qtot) 0.116D-03 0.209D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37574 DISTAN 0.0000832 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001944 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9794 Expected 0.1549 Next 0.1573 All 0.9657 :INFO : Bounds 0.494D-01 0.200D+00 0.636D+00 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.399 RED 0.979 PRED 0.155 NEXT 0.157 :INFO : DMIXM and Projections 0.494D-01 0.157D+00 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.112D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.580D-03 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.612 0.000 0.000 -49.612 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.612 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.612000000 partial forces ------- FeTe.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33805 *10**21 V / m**2 V20 TOT/SRF= -0.29276 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16902 0.00000 0.00000 0.16902 0.00000 0.00000 0.00000 0.16902 0.00000 0.00000 0.16902 0.00000 0.00000 0.00000 -0.33805 0.00000 0.00000 -0.33805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.38675 *10**21 V / m**2 V20 TOT/SRF= -7.26313 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19337 0.00000 0.00000 4.19337 0.00000 0.00000 0.00000 4.19337 0.00000 0.00000 4.19337 0.00000 0.00000 0.00000 -8.38675 0.00000 0.00000 -8.38675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.450 0.000 0.000 807.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403505E-03 :DEN : DENSITY INTEGRALS = -12809.034152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48946 -0.73366 v5,v5c,v5x 0.12988 0.64124 -0.51136 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290608 -3.5290608 -3.5218322 -3.5218322 -3.5203466 :EIG00006: -3.5187462 -2.2575307 -2.2575053 -2.2562917 -2.2562025 :EIG00011: -2.2560548 -2.2560548 -2.2558104 -2.2558104 -2.2547073 :EIG00016: -2.2546653 -0.4890972 -0.3860739 0.0059423 0.1520156 :EIG00021: 0.1873846 0.1873846 0.2045190 0.2762970 0.2762970 :EIG00026: 0.2854229 0.3168305 0.3708362 0.3893279 0.3893279 :EIG00031: 0.4144562 0.4577013 0.5912758 0.5912758 0.6901688 :EIG00036: 0.7931978 0.7966354 0.8607852 0.8607852 0.8678946 :EIG00041: 1.1333880 1.1475446 1.1559482 1.3369580 1.3369580 :EIG00046: 1.3716428 1.4052790 1.4335786 1.4335786 1.4612445 :EIG00051: 1.5464418 1.5464418 1.6408115 1.6982302 1.7050248 :EIG00056: 1.7050248 1.7076157 1.7298690 1.7628713 1.8655424 :EIG00061: 1.9272512 1.9272512 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155683 0.210329 2.00000000 :BAN00023: 23 0.181264 0.225062 2.00000000 :BAN00024: 24 0.209365 0.291211 2.00000000 :BAN00025: 25 0.238753 0.291211 2.00000000 :BAN00026: 26 0.239361 0.322115 2.00000000 :BAN00027: 27 0.264592 0.329246 2.00000000 :BAN00028: 28 0.273049 0.370846 1.96182965 :BAN00029: 29 0.314240 0.400350 1.89300285 :BAN00030: 30 0.315171 0.413610 1.81837648 :BAN00031: 31 0.345875 0.471232 0.21139042 :BAN00032: 32 0.346440 0.484631 0.11540060 :BAN00033: 33 0.420380 0.591276 0.00000000 :BAN00034: 34 0.420499 0.591276 0.00000000 :BAN00035: 35 0.678218 0.857359 0.00000000 :BAN00036: 36 0.679554 0.877171 0.00000000 :BAN00037: 37 0.699293 0.914551 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3544 1.1929 1.3019 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.164978 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469526 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093983315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421066113 Ry :2S 001: 2S -59.345754873 Ry :2PP001: 2P* -51.047845997 Ry :2P 001: 2P -50.130434810 Ry :3S 001: 3S -6.017344143 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.828 0.000 0.000 -856.828 :1S 002: 1S -2322.268032395 Ry :2S 002: 2S -355.324289213 Ry :2PP002: 2P* -332.849433741 Ry :2P 002: 2P -312.674494495 Ry :3S 002: 3S -70.068550416 Ry :3PP002: 3P* -60.830690976 Ry :3P 002: 3P -57.070383223 Ry :3DD002: 3D* -40.782249646 Ry :3D 002: 3D -39.995967291 Ry :4S 002: 4S -11.267963686 Ry :4PP002: 4P* -8.094202081 Ry :4P 002: 4P -7.380764567 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856805 0.000000 14883.101050 14888.957855 :RTO002: 2 114.700662 0.000000 226135.405015 226250.105677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002314 :DIS : CHARGE DISTANCE ( 0.0003765 for atom 1 spin 1) 0.0003039 :BIG check (qbig,qrms,qtot) 0.125D-03 0.221D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37572 DISTAN 0.0000860 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002011 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0343 Expected 0.1573 Next 0.1446 All 1.0342 :INFO : Bounds 0.478D-01 0.200D+00 0.692D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 1.034 PRED 0.157 NEXT 0.145 :INFO : DMIXM and Projections 0.478D-01 0.145D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.110D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.580D-03 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.378 0.000 0.000 -49.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.378000000 partial forces ------- FeTe.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33609 *10**21 V / m**2 V20 TOT/SRF= -0.29106 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16804 0.00000 0.00000 0.16804 0.00000 0.00000 0.00000 0.16804 0.00000 0.00000 0.16804 0.00000 0.00000 0.00000 -0.33609 0.00000 0.00000 -0.33609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.38404 *10**21 V / m**2 V20 TOT/SRF= -7.26080 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19202 0.00000 0.00000 4.19202 0.00000 0.00000 0.00000 4.19202 0.00000 0.00000 4.19202 0.00000 0.00000 0.00000 -8.38404 0.00000 0.00000 -8.38404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.736 0.000 0.000 807.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403558E-03 :DEN : DENSITY INTEGRALS = -12809.034439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48945 -0.73366 v5,v5c,v5x 0.12989 0.64125 -0.51136 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70150 v5,v5c,v5x 0.01100 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290587 -3.5290587 -3.5218300 -3.5218300 -3.5203490 :EIG00006: -3.5187486 -2.2575275 -2.2575021 -2.2562883 -2.2561992 :EIG00011: -2.2560523 -2.2560523 -2.2558079 -2.2558079 -2.2547051 :EIG00016: -2.2546631 -0.4890973 -0.3860741 0.0059433 0.1520168 :EIG00021: 0.1873837 0.1873837 0.2045208 0.2762965 0.2762965 :EIG00026: 0.2854219 0.3168287 0.3708385 0.3893277 0.3893277 :EIG00031: 0.4144589 0.4577032 0.5912763 0.5912763 0.6901679 :EIG00036: 0.7931972 0.7966353 0.8607861 0.8607861 0.8678935 :EIG00041: 1.1333878 1.1475454 1.1559491 1.3369572 1.3369572 :EIG00046: 1.3716441 1.4052796 1.4335797 1.4335797 1.4612432 :EIG00051: 1.5464430 1.5464430 1.6408116 1.6982307 1.7050245 :EIG00056: 1.7050245 1.7076147 1.7298701 1.7628704 1.8655423 :EIG00061: 1.9272516 1.9272516 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155684 0.210331 2.00000000 :BAN00023: 23 0.181263 0.225061 2.00000000 :BAN00024: 24 0.209366 0.291210 2.00000000 :BAN00025: 25 0.238754 0.291210 2.00000000 :BAN00026: 26 0.239361 0.322113 2.00000000 :BAN00027: 27 0.264592 0.329246 2.00000000 :BAN00028: 28 0.273049 0.370848 1.96183027 :BAN00029: 29 0.314240 0.400350 1.89298524 :BAN00030: 30 0.315172 0.413609 1.81837997 :BAN00031: 31 0.345874 0.471233 0.21140198 :BAN00032: 32 0.346440 0.484632 0.11540255 :BAN00033: 33 0.420381 0.591276 0.00000000 :BAN00034: 34 0.420499 0.591276 0.00000000 :BAN00035: 35 0.678218 0.857360 0.00000000 :BAN00036: 36 0.679554 0.877171 0.00000000 :BAN00037: 37 0.699294 0.914551 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3544 1.1929 1.3019 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.166175 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469746 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093917150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421067332 Ry :2S 001: 2S -59.345754993 Ry :2PP001: 2P* -51.047846192 Ry :2P 001: 2P -50.130434997 Ry :3S 001: 3S -6.017343451 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.984 0.000 0.000 -856.984 :1S 002: 1S -2322.268029179 Ry :2S 002: 2S -355.324286145 Ry :2PP002: 2P* -332.849430664 Ry :2P 002: 2P -312.674491422 Ry :3S 002: 3S -70.068547218 Ry :3PP002: 3P* -60.830687783 Ry :3P 002: 3P -57.070380027 Ry :3DD002: 3D* -40.782246477 Ry :3D 002: 3D -39.995964121 Ry :4S 002: 4S -11.267960596 Ry :4PP002: 4P* -8.094199033 Ry :4P 002: 4P -7.380761549 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856816 0.000000 14883.101097 14888.957913 :RTO002: 2 114.700620 0.000000 226135.404944 226250.105564 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002385 :DIS : CHARGE DISTANCE ( 0.0003748 for atom 1 spin 1) 0.0003066 :BIG check (qbig,qrms,qtot) 0.125D-03 0.222D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37576 DISTAN 0.0000831 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001999 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9802 Expected 0.1446 Next 0.0893 All 0.9931 :INFO : Bounds 0.481D-01 0.200D+00 0.112D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.980 PRED 0.145 NEXT 0.089 :INFO : DMIXM and Projections 0.481D-01 0.893D-01 :DIRP : |BROYD|= 0.768D-03 |PRATT|= 0.106D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.580D-03 ANGLE= 114.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.248 0.000 0.000 -49.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.248000000 partial forces ------- FeTe.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.33489 *10**21 V / m**2 V20 TOT/SRF= -0.29002 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16745 0.00000 0.00000 0.16745 0.00000 0.00000 0.00000 0.16745 0.00000 0.00000 0.16745 0.00000 0.00000 0.00000 -0.33489 0.00000 0.00000 -0.33489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39657 *10**21 V / m**2 V20 TOT/SRF= -7.27164 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19829 0.00000 0.00000 4.19829 0.00000 0.00000 0.00000 4.19829 0.00000 0.00000 4.19829 0.00000 0.00000 0.00000 -8.39657 0.00000 0.00000 -8.39657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.275 0.000 0.000 808.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400972E-03 :DEN : DENSITY INTEGRALS = -12809.036574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48947 -0.73367 v5,v5c,v5x 0.12989 0.64126 -0.51137 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290651 -3.5290651 -3.5218364 -3.5218364 -3.5203305 :EIG00006: -3.5187301 -2.2575148 -2.2574895 -2.2562758 -2.2561866 :EIG00011: -2.2560394 -2.2560394 -2.2557950 -2.2557950 -2.2546911 :EIG00016: -2.2546491 -0.4890931 -0.3860689 0.0059438 0.1520113 :EIG00021: 0.1873898 0.1873898 0.2045099 0.2763023 0.2763023 :EIG00026: 0.2854333 0.3168418 0.3708303 0.3893325 0.3893325 :EIG00031: 0.4144490 0.4577108 0.5912837 0.5912837 0.6901724 :EIG00036: 0.7932008 0.7966439 0.8607835 0.8607835 0.8679035 :EIG00041: 1.1333956 1.1475490 1.1559549 1.3369587 1.3369587 :EIG00046: 1.3716472 1.4052805 1.4335827 1.4335827 1.4612430 :EIG00051: 1.5464490 1.5464490 1.6408323 1.6982427 1.7050283 :EIG00056: 1.7050283 1.7076183 1.7298685 1.7628862 1.8655468 :EIG00061: 1.9272512 1.9272512 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155684 0.210335 2.00000000 :BAN00023: 23 0.181269 0.225066 2.00000000 :BAN00024: 24 0.209372 0.291216 2.00000000 :BAN00025: 25 0.238746 0.291216 2.00000000 :BAN00026: 26 0.239362 0.322124 2.00000000 :BAN00027: 27 0.264590 0.329256 2.00000000 :BAN00028: 28 0.273053 0.370840 1.96181896 :BAN00029: 29 0.314242 0.400354 1.89308578 :BAN00030: 30 0.315170 0.413613 1.81837747 :BAN00031: 31 0.345882 0.471238 0.21132308 :BAN00032: 32 0.346447 0.484638 0.11539471 :BAN00033: 33 0.420386 0.591284 0.00000000 :BAN00034: 34 0.420504 0.591284 0.00000000 :BAN00035: 35 0.678226 0.857366 0.00000000 :BAN00036: 36 0.679562 0.877177 0.00000000 :BAN00037: 37 0.699295 0.914555 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3544 1.1930 1.3019 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.159566 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469372 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093555577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421096142 Ry :2S 001: 2S -59.345768479 Ry :2PP001: 2P* -51.047861581 Ry :2P 001: 2P -50.130450214 Ry :3S 001: 3S -6.017341612 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.044 0.000 0.000 -857.044 :1S 002: 1S -2322.267983363 Ry :2S 002: 2S -355.324246576 Ry :2PP002: 2P* -332.849389838 Ry :2P 002: 2P -312.674450974 Ry :3S 002: 3S -70.068518982 Ry :3PP002: 3P* -60.830659059 Ry :3P 002: 3P -57.070351801 Ry :3DD002: 3D* -40.782216866 Ry :3D 002: 3D -39.995934682 Ry :4S 002: 4S -11.267944921 Ry :4PP002: 4P* -8.094183868 Ry :4P 002: 4P -7.380746830 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856863 0.000000 14883.100485 14888.957348 :RTO002: 2 114.700578 0.000000 226135.404586 226250.105164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716841 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002480 :DIS : CHARGE DISTANCE ( 0.0003587 for atom 1 spin 1) 0.0003033 :BIG check (qbig,qrms,qtot) 0.120D-03 0.218D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37607 DISTAN 0.0000814 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002136 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 1.0250 Expected 0.0893 Next 0.0809 All 1.0660 :INFO : Bounds 0.451D-01 0.200D+00 0.124D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 1.025 PRED 0.089 NEXT 0.081 :INFO : DMIXM and Projections 0.451D-01 0.809D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.961D-04 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.580D-03 ANGLE= 127.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.769 0.000 0.000 -48.769 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.769 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.769000000 partial forces ------- FeTe.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.33560 *10**21 V / m**2 V20 TOT/SRF= -0.29064 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16780 0.00000 0.00000 0.16780 0.00000 0.00000 0.00000 0.16780 0.00000 0.00000 0.16780 0.00000 0.00000 0.00000 -0.33560 0.00000 0.00000 -0.33560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39940 *10**21 V / m**2 V20 TOT/SRF= -7.27409 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19970 0.00000 0.00000 4.19970 0.00000 0.00000 0.00000 4.19970 0.00000 0.00000 4.19970 0.00000 0.00000 0.00000 -8.39940 0.00000 0.00000 -8.39940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.972 0.000 0.000 807.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400378E-03 :DEN : DENSITY INTEGRALS = -12809.036860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48947 -0.73368 v5,v5c,v5x 0.12989 0.64126 -0.51137 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290680 -3.5290680 -3.5218393 -3.5218393 -3.5203231 :EIG00006: -3.5187227 -2.2575131 -2.2574878 -2.2562742 -2.2561850 :EIG00011: -2.2560378 -2.2560378 -2.2557934 -2.2557934 -2.2546893 :EIG00016: -2.2546473 -0.4890917 -0.3860672 0.0059437 0.1520099 :EIG00021: 0.1873928 0.1873928 0.2045068 0.2763046 0.2763046 :EIG00026: 0.2854375 0.3168471 0.3708271 0.3893343 0.3893343 :EIG00031: 0.4144452 0.4577108 0.5912852 0.5912852 0.6901744 :EIG00036: 0.7932019 0.7966465 0.8607827 0.8607827 0.8679070 :EIG00041: 1.1333973 1.1475490 1.1559555 1.3369602 1.3369602 :EIG00046: 1.3716464 1.4052799 1.4335825 1.4335825 1.4612441 :EIG00051: 1.5464496 1.5464496 1.6408365 1.6982451 1.7050292 :EIG00056: 1.7050292 1.7076205 1.7298673 1.7628905 1.8655481 :EIG00061: 1.9272508 1.9272508 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155684 0.210335 2.00000000 :BAN00023: 23 0.181272 0.225068 2.00000000 :BAN00024: 24 0.209373 0.291219 2.00000000 :BAN00025: 25 0.238744 0.291219 2.00000000 :BAN00026: 26 0.239364 0.322129 2.00000000 :BAN00027: 27 0.264590 0.329259 2.00000000 :BAN00028: 28 0.273055 0.370836 1.96181640 :BAN00029: 29 0.314244 0.400355 1.89312427 :BAN00030: 30 0.315171 0.413614 1.81837241 :BAN00031: 31 0.345885 0.471240 0.21129538 :BAN00032: 32 0.346450 0.484639 0.11539155 :BAN00033: 33 0.420387 0.591285 0.00000000 :BAN00034: 34 0.420505 0.591285 0.00000000 :BAN00035: 35 0.678227 0.857367 0.00000000 :BAN00036: 36 0.679563 0.877178 0.00000000 :BAN00037: 37 0.699295 0.914557 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3544 1.1930 1.3020 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.156769 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469398 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093484345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421102709 Ry :2S 001: 2S -59.345772415 Ry :2PP001: 2P* -51.047865864 Ry :2P 001: 2P -50.130454465 Ry :3S 001: 3S -6.017341273 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.740 0.000 0.000 -856.740 :1S 002: 1S -2322.267976027 Ry :2S 002: 2S -355.324240482 Ry :2PP002: 2P* -332.849383499 Ry :2P 002: 2P -312.674444708 Ry :3S 002: 3S -70.068515003 Ry :3PP002: 3P* -60.830654990 Ry :3P 002: 3P -57.070347820 Ry :3DD002: 3D* -40.782212635 Ry :3D 002: 3D -39.995930482 Ry :4S 002: 4S -11.267942948 Ry :4PP002: 4P* -8.094181958 Ry :4P 002: 4P -7.380744978 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856851 0.000000 14883.100369 14888.957220 :RTO002: 2 114.700537 0.000000 226135.404597 226250.105134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002464 :DIS : CHARGE DISTANCE ( 0.0003455 for atom 1 spin 1) 0.0002960 :BIG check (qbig,qrms,qtot) 0.115D-03 0.212D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0000826 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002184 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 1.0186 Expected 0.0809 Next 0.0766 All 1.0222 :INFO : Bounds 0.442D-01 0.200D+00 0.130D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 1.019 PRED 0.081 NEXT 0.077 :INFO : DMIXM and Projections 0.442D-01 0.766D-01 :DIRP : |BROYD|= 0.557D-04 |PRATT|= 0.942D-04 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.579D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.768 0.000 0.000 -48.768 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.768 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.768000000 partial forces ------- FeTe.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.33415 *10**21 V / m**2 V20 TOT/SRF= -0.28939 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16708 0.00000 0.00000 0.16708 0.00000 0.00000 0.00000 0.16708 0.00000 0.00000 0.16708 0.00000 0.00000 0.00000 -0.33415 0.00000 0.00000 -0.33415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.40004 *10**21 V / m**2 V20 TOT/SRF= -7.27465 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20002 0.00000 0.00000 4.20002 0.00000 0.00000 0.00000 4.20002 0.00000 0.00000 4.20002 0.00000 0.00000 0.00000 -8.40004 0.00000 0.00000 -8.40004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.307 0.000 0.000 808.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400298E-03 :DEN : DENSITY INTEGRALS = -12809.037016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48947 -0.73368 v5,v5c,v5x 0.12989 0.64126 -0.51137 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290658 -3.5290658 -3.5218371 -3.5218371 -3.5203285 :EIG00006: -3.5187280 -2.2575124 -2.2574871 -2.2562735 -2.2561843 :EIG00011: -2.2560368 -2.2560368 -2.2557924 -2.2557924 -2.2546882 :EIG00016: -2.2546462 -0.4890920 -0.3860676 0.0059439 0.1520110 :EIG00021: 0.1873910 0.1873910 0.2045088 0.2763035 0.2763035 :EIG00026: 0.2854349 0.3168437 0.3708296 0.3893332 0.3893332 :EIG00031: 0.4144480 0.4577121 0.5912849 0.5912849 0.6901739 :EIG00036: 0.7932024 0.7966451 0.8607832 0.8607832 0.8679055 :EIG00041: 1.1333973 1.1475496 1.1559555 1.3369594 1.3369594 :EIG00046: 1.3716474 1.4052806 1.4335830 1.4335830 1.4612433 :EIG00051: 1.5464502 1.5464502 1.6408373 1.6982447 1.7050293 :EIG00056: 1.7050293 1.7076195 1.7298682 1.7628907 1.8655479 :EIG00061: 1.9272509 1.9272509 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155685 0.210335 2.00000000 :BAN00023: 23 0.181271 0.225067 2.00000000 :BAN00024: 24 0.209373 0.291217 2.00000000 :BAN00025: 25 0.238745 0.291217 2.00000000 :BAN00026: 26 0.239363 0.322126 2.00000000 :BAN00027: 27 0.264590 0.329258 2.00000000 :BAN00028: 28 0.273053 0.370839 1.96181745 :BAN00029: 29 0.314242 0.400354 1.89309763 :BAN00030: 30 0.315171 0.413613 1.81837749 :BAN00031: 31 0.345883 0.471239 0.21131370 :BAN00032: 32 0.346448 0.484639 0.11539372 :BAN00033: 33 0.420386 0.591285 0.00000000 :BAN00034: 34 0.420504 0.591285 0.00000000 :BAN00035: 35 0.678227 0.857368 0.00000000 :BAN00036: 36 0.679564 0.877179 0.00000000 :BAN00037: 37 0.699295 0.914556 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2598 0.0329 2.1655 4.3544 0.0000 1.3544 1.1930 1.3020 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.158877 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469241 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093482358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421104073 Ry :2S 001: 2S -59.345772688 Ry :2PP001: 2P* -51.047866281 Ry :2P 001: 2P -50.130454869 Ry :3S 001: 3S -6.017341493 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.009 0.000 0.000 -857.009 :1S 002: 1S -2322.267972892 Ry :2S 002: 2S -355.324237519 Ry :2PP002: 2P* -332.849380489 Ry :2P 002: 2P -312.674441712 Ry :3S 002: 3S -70.068512658 Ry :3PP002: 3P* -60.830652617 Ry :3P 002: 3P -57.070345480 Ry :3DD002: 3D* -40.782210204 Ry :3D 002: 3D -39.995928063 Ry :4S 002: 4S -11.267941721 Ry :4PP002: 4P* -8.094180795 Ry :4P 002: 4P -7.380743867 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856867 0.000000 14883.100350 14888.957217 :RTO002: 2 114.700557 0.000000 226135.404487 226250.105044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002490 :DIS : CHARGE DISTANCE ( 0.0003539 for atom 1 spin 1) 0.0003015 :BIG check (qbig,qrms,qtot) 0.118D-03 0.216D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0000825 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002151 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9915 Expected 0.0766 Next 0.0709 All 0.9852 :INFO : Bounds 0.448D-01 0.200D+00 0.141D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 0.992 PRED 0.077 NEXT 0.071 :INFO : DMIXM and Projections 0.448D-01 0.709D-01 :DIRP : |BROYD|= 0.968D-04 |PRATT|= 0.943D-04 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.579D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712708 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.702 0.000 0.000 -48.702 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.702000000 partial forces ------- FeTe.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33109 *10**21 V / m**2 V20 TOT/SRF= -0.28673 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16554 0.00000 0.00000 0.16554 0.00000 0.00000 0.00000 0.16554 0.00000 0.00000 0.16554 0.00000 0.00000 0.00000 -0.33109 0.00000 0.00000 -0.33109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.40118 *10**21 V / m**2 V20 TOT/SRF= -7.27564 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20059 0.00000 0.00000 4.20059 0.00000 0.00000 0.00000 4.20059 0.00000 0.00000 4.20059 0.00000 0.00000 0.00000 -8.40118 0.00000 0.00000 -8.40118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.287 0.000 0.000 808.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399898E-03 :DEN : DENSITY INTEGRALS = -12809.037207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48946 -0.73367 v5,v5c,v5x 0.12988 0.64126 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290600 -3.5290600 -3.5218312 -3.5218312 -3.5203352 :EIG00006: -3.5187347 -2.2575126 -2.2574873 -2.2562736 -2.2561844 :EIG00011: -2.2560365 -2.2560365 -2.2557921 -2.2557921 -2.2546879 :EIG00016: -2.2546458 -0.4890919 -0.3860678 0.0059451 0.1520163 :EIG00021: 0.1873911 0.1873911 0.2045168 0.2763035 0.2763035 :EIG00026: 0.2854321 0.3168406 0.3708365 0.3893329 0.3893329 :EIG00031: 0.4144561 0.4577120 0.5912835 0.5912835 0.6901751 :EIG00036: 0.7932049 0.7966429 0.8607857 0.8607857 0.8679037 :EIG00041: 1.1333973 1.1475495 1.1559533 1.3369607 1.3369607 :EIG00046: 1.3716455 1.4052798 1.4335818 1.4335818 1.4612437 :EIG00051: 1.5464505 1.5464505 1.6408389 1.6982424 1.7050292 :EIG00056: 1.7050292 1.7076203 1.7298693 1.7628937 1.8655483 :EIG00061: 1.9272508 1.9272508 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155687 0.210336 2.00000000 :BAN00023: 23 0.181270 0.225068 2.00000000 :BAN00024: 24 0.209373 0.291217 2.00000000 :BAN00025: 25 0.238752 0.291217 2.00000000 :BAN00026: 26 0.239365 0.322124 2.00000000 :BAN00027: 27 0.264594 0.329256 2.00000000 :BAN00028: 28 0.273054 0.370846 1.96182305 :BAN00029: 29 0.314244 0.400354 1.89304511 :BAN00030: 30 0.315174 0.413614 1.81837924 :BAN00031: 31 0.345882 0.471239 0.21135319 :BAN00032: 32 0.346448 0.484639 0.11539941 :BAN00033: 33 0.420387 0.591284 0.00000000 :BAN00034: 34 0.420505 0.591284 0.00000000 :BAN00035: 35 0.678227 0.857368 0.00000000 :BAN00036: 36 0.679564 0.877179 0.00000000 :BAN00037: 37 0.699296 0.914558 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3544 1.1930 1.3019 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1815 6.2000 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.162311 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.469043 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093423557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421107647 Ry :2S 001: 2S -59.345775077 Ry :2PP001: 2P* -51.047868872 Ry :2P 001: 2P -50.130457440 Ry :3S 001: 3S -6.017340016 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.015 0.000 0.000 -857.015 :1S 002: 1S -2322.267968810 Ry :2S 002: 2S -355.324233759 Ry :2PP002: 2P* -332.849376643 Ry :2P 002: 2P -312.674437891 Ry :3S 002: 3S -70.068509999 Ry :3PP002: 3P* -60.830649911 Ry :3P 002: 3P -57.070342830 Ry :3DD002: 3D* -40.782207395 Ry :3D 002: 3D -39.995925272 Ry :4S 002: 4S -11.267941033 Ry :4PP002: 4P* -8.094180224 Ry :4P 002: 4P -7.380743393 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856832 0.000000 14883.100386 14888.957218 :RTO002: 2 114.700524 0.000000 226135.404232 226250.104757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712708 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002381 :DIS : CHARGE DISTANCE ( 0.0003379 for atom 1 spin 1) 0.0002880 :BIG check (qbig,qrms,qtot) 0.113D-03 0.207D-03 0.288D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37615 DISTAN 0.0000796 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002066 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9628 Expected 0.0709 Next 0.0646 All 0.9608 :INFO : Bounds 0.466D-01 0.200D+00 0.155D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.963 PRED 0.071 NEXT 0.065 :INFO : DMIXM and Projections 0.466D-01 0.646D-01 :DIRP : |BROYD|= 0.264D-03 |PRATT|= 0.937D-04 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.579D-03 ANGLE= 32.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.728 0.000 0.000 -48.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.728000000 partial forces ------- FeTe.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.32354 *10**21 V / m**2 V20 TOT/SRF= -0.28020 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16177 0.00000 0.00000 0.16177 0.00000 0.00000 0.00000 0.16177 0.00000 0.00000 0.16177 0.00000 0.00000 0.00000 -0.32354 0.00000 0.00000 -0.32354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.40130 *10**21 V / m**2 V20 TOT/SRF= -7.27574 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20065 0.00000 0.00000 4.20065 0.00000 0.00000 0.00000 4.20065 0.00000 0.00000 4.20065 0.00000 0.00000 0.00000 -8.40130 0.00000 0.00000 -8.40130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.604 0.000 0.000 808.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447760E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399217E-03 :DEN : DENSITY INTEGRALS = -12809.037680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48943 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48943 -0.73367 v5,v5c,v5x 0.12988 0.64126 -0.51138 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290453 -3.5290453 -3.5218165 -3.5218165 -3.5203490 :EIG00006: -3.5187486 -2.2575125 -2.2574872 -2.2562732 -2.2561840 :EIG00011: -2.2560358 -2.2560358 -2.2557914 -2.2557914 -2.2546873 :EIG00016: -2.2546453 -0.4890927 -0.3860695 0.0059487 0.1520292 :EIG00021: 0.1873912 0.1873912 0.2045365 0.2763032 0.2763032 :EIG00026: 0.2854267 0.3168340 0.3708535 0.3893328 0.3893328 :EIG00031: 0.4144764 0.4577129 0.5912807 0.5912807 0.6901764 :EIG00036: 0.7932089 0.7966383 0.8607922 0.8607922 0.8678983 :EIG00041: 1.1333969 1.1475500 1.1559496 1.3369629 1.3369629 :EIG00046: 1.3716421 1.4052780 1.4335795 1.4335795 1.4612431 :EIG00051: 1.5464518 1.5464518 1.6408404 1.6982370 1.7050283 :EIG00056: 1.7050283 1.7076212 1.7298726 1.7628979 1.8655489 :EIG00061: 1.9272511 1.9272511 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155692 0.210340 2.00000000 :BAN00023: 23 0.181269 0.225068 2.00000000 :BAN00024: 24 0.209373 0.291217 2.00000000 :BAN00025: 25 0.238767 0.291217 2.00000000 :BAN00026: 26 0.239370 0.322119 2.00000000 :BAN00027: 27 0.264604 0.329253 2.00000000 :BAN00028: 28 0.273057 0.370863 1.96183639 :BAN00029: 29 0.314249 0.400355 1.89292254 :BAN00030: 30 0.315183 0.413615 1.81838205 :BAN00031: 31 0.345882 0.471239 0.21144546 :BAN00032: 32 0.346447 0.484638 0.11541355 :BAN00033: 33 0.420389 0.591281 0.00000000 :BAN00034: 34 0.420507 0.591281 0.00000000 :BAN00035: 35 0.678227 0.857368 0.00000000 :BAN00036: 36 0.679563 0.877180 0.00000000 :BAN00037: 37 0.699300 0.914560 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2597 0.0329 2.1655 4.3544 0.0000 1.3545 1.1929 1.3019 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1816 6.1999 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.170081 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7417 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.468648 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093263704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421111479 Ry :2S 001: 2S -59.345777830 Ry :2PP001: 2P* -51.047871819 Ry :2P 001: 2P -50.130460366 Ry :3S 001: 3S -6.017335250 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.263 0.000 0.000 -857.263 :1S 002: 1S -2322.267961468 Ry :2S 002: 2S -355.324226799 Ry :2PP002: 2P* -332.849369576 Ry :2P 002: 2P -312.674430856 Ry :3S 002: 3S -70.068504588 Ry :3PP002: 3P* -60.830644432 Ry :3P 002: 3P -57.070337436 Ry :3DD002: 3D* -40.782201768 Ry :3D 002: 3D -39.995919673 Ry :4S 002: 4S -11.267939214 Ry :4PP002: 4P* -8.094178673 Ry :4P 002: 4P -7.380742054 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856747 0.000000 14883.100531 14888.957279 :RTO002: 2 114.700492 0.000000 226135.403578 226250.104070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002114 :DIS : CHARGE DISTANCE ( 0.0002954 for atom 1 spin 1) 0.0002534 :BIG check (qbig,qrms,qtot) 0.985D-04 0.182D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37623 DISTAN 0.0000694 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001865 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.8874 Expected 0.0646 Next 0.2829 All 0.9014 :INFO : Bounds 0.517D-01 0.200D+00 0.353D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.890 RED 0.887 PRED 0.065 NEXT 0.283 :INFO : DMIXM and Projections 0.517D-01 0.283D+00 :DIRP : |BROYD|= 0.246D-02 |PRATT|= 0.109D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.927D-02 |PRATT|= 0.582D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.659 0.000 0.000 -48.659 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.659 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.659000000 partial forces ------- FeTe.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25589 *10**21 V / m**2 V20 TOT/SRF= -0.22161 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12794 0.00000 0.00000 0.12794 0.00000 0.00000 0.00000 0.12794 0.00000 0.00000 0.12794 0.00000 0.00000 0.00000 -0.25589 0.00000 0.00000 -0.25589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39180 *10**21 V / m**2 V20 TOT/SRF= -7.26751 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19590 0.00000 0.00000 4.19590 0.00000 0.00000 0.00000 4.19590 0.00000 0.00000 4.19590 0.00000 0.00000 0.00000 -8.39180 0.00000 0.00000 -8.39180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.287 0.000 0.000 808.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4462245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4462245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395202E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395202E-03 :DEN : DENSITY INTEGRALS = -12809.038269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48921 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48921 -0.73363 v5,v5c,v5x 0.12981 0.64119 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70154 v5,v5c,v5x 0.01101 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289141 -3.5289141 -3.5216854 -3.5216854 -3.5204977 :EIG00006: -3.5188976 -2.2575244 -2.2574990 -2.2562831 -2.2561940 :EIG00011: -2.2560441 -2.2560441 -2.2557997 -2.2557997 -2.2546978 :EIG00016: -2.2546558 -0.4890972 -0.3860814 0.0059742 0.1521447 :EIG00021: 0.1873865 0.1873865 0.2047113 0.2762974 0.2762974 :EIG00026: 0.2853625 0.3167601 0.3710086 0.3893252 0.3893252 :EIG00031: 0.4146568 0.4577091 0.5912510 0.5912510 0.6901898 :EIG00036: 0.7932477 0.7965916 0.8608459 0.8608459 0.8678502 :EIG00041: 1.1333865 1.1475498 1.1559131 1.3369837 1.3369837 :EIG00046: 1.3716086 1.4052633 1.4335582 1.4335582 1.4612439 :EIG00051: 1.5464567 1.5464567 1.6408414 1.6981851 1.7050198 :EIG00056: 1.7050198 1.7076289 1.7299002 1.7629273 1.8655503 :EIG00061: 1.9272531 1.9272531 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155734 0.210360 2.00000000 :BAN00023: 23 0.181258 0.225071 2.00000000 :BAN00024: 24 0.209366 0.291213 2.00000000 :BAN00025: 25 0.238813 0.291213 2.00000000 :BAN00026: 26 0.239411 0.322065 2.00000000 :BAN00027: 27 0.264688 0.329212 2.00000000 :BAN00028: 28 0.273075 0.371018 1.96196558 :BAN00029: 29 0.314283 0.400351 1.89173217 :BAN00030: 30 0.315258 0.413619 1.81843058 :BAN00031: 31 0.345868 0.471234 0.21232862 :BAN00032: 32 0.346433 0.484629 0.11554305 :BAN00033: 33 0.420401 0.591251 0.00000000 :BAN00034: 34 0.420518 0.591251 0.00000000 :BAN00035: 35 0.678221 0.857363 0.00000000 :BAN00036: 36 0.679555 0.877181 0.00000000 :BAN00037: 37 0.699329 0.914579 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2595 0.0328 2.1655 4.3543 0.0000 1.3549 1.1920 1.3013 2.4112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1293 0.4577 0.1816 6.1997 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.246393 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7564 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7419 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.467247 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092328531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8523060369 = 26.1701657305 sum_i Sigma_oo(i)*n(i)/2= 81.8896675735 *n/2= 81.9181225928 :EORB -0.744661364076 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421146775 Ry :2S 001: 2S -59.345804096 Ry :2PP001: 2P* -51.047899812 Ry :2P 001: 2P -50.130488180 Ry :3S 001: 3S -6.017300952 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.286 0.000 0.000 -857.286 :1S 002: 1S -2322.267960393 Ry :2S 002: 2S -355.324222536 Ry :2PP002: 2P* -332.849365813 Ry :2P 002: 2P -312.674426940 Ry :3S 002: 3S -70.068499045 Ry :3PP002: 3P* -60.830638930 Ry :3P 002: 3P -57.070331992 Ry :3DD002: 3D* -40.782196232 Ry :3D 002: 3D -39.995914145 Ry :4S 002: 4S -11.267943696 Ry :4PP002: 4P* -8.094184245 Ry :4P 002: 4P -7.380748456 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856031 0.000000 14883.102141 14888.958172 :RTO002: 2 114.699982 0.000000 226135.400514 226250.100496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0001184 for atom 1 spin 1) 0.0000948 :BIG check (qbig,qrms,qtot) 0.395D-04 0.691D-04 0.948D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0000539 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000414 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.5710 Expected 0.2829 Next 0.9559 All 0.2548 :INFO : Bounds 0.103D+00 0.200D+00 0.105D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.381 RED 0.571 PRED 0.283 NEXT 0.956 :INFO : DMIXM and Projections 0.103D+00 0.956D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.152D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.364D-03 |PRATT|= 0.296D-03 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.999 0.000 0.000 -48.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.999 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.999000000 partial forces ------- FeTe.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25257 *10**21 V / m**2 V20 TOT/SRF= -0.21873 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12629 0.00000 0.00000 0.12629 0.00000 0.00000 0.00000 0.12629 0.00000 0.00000 0.12629 0.00000 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39343 *10**21 V / m**2 V20 TOT/SRF= -7.26892 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19672 0.00000 0.00000 4.19672 0.00000 0.00000 0.00000 4.19672 0.00000 0.00000 4.19672 0.00000 0.00000 0.00000 -8.39343 0.00000 0.00000 -8.39343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.853 0.000 0.000 808.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395340E-03 :DEN : DENSITY INTEGRALS = -12809.036370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48921 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48921 -0.73364 v5,v5c,v5x 0.12982 0.64120 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01102 0.71256 -0.70154 v5,v5c,v5x 0.01102 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289160 -3.5289160 -3.5216873 -3.5216873 -3.5205160 :EIG00006: -3.5189158 -2.2575331 -2.2575077 -2.2562920 -2.2562028 :EIG00011: -2.2560526 -2.2560526 -2.2558082 -2.2558082 -2.2547059 :EIG00016: -2.2546639 -0.4890996 -0.3860845 0.0059729 0.1521431 :EIG00021: 0.1873786 0.1873786 0.2047099 0.2762914 0.2762914 :EIG00026: 0.2853525 0.3167481 0.3710082 0.3893189 0.3893189 :EIG00031: 0.4146568 0.4577097 0.5912472 0.5912472 0.6901862 :EIG00036: 0.7932450 0.7965890 0.8608452 0.8608452 0.8678466 :EIG00041: 1.1333838 1.1475506 1.1559159 1.3369817 1.3369817 :EIG00046: 1.3716117 1.4052643 1.4335591 1.4335591 1.4612415 :EIG00051: 1.5464557 1.5464557 1.6408382 1.6981855 1.7050188 :EIG00056: 1.7050188 1.7076237 1.7299001 1.7629218 1.8655483 :EIG00061: 1.9272538 1.9272538 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155733 0.210358 2.00000000 :BAN00023: 23 0.181253 0.225068 2.00000000 :BAN00024: 24 0.209363 0.291205 2.00000000 :BAN00025: 25 0.238806 0.291205 2.00000000 :BAN00026: 26 0.239405 0.322054 2.00000000 :BAN00027: 27 0.264684 0.329206 2.00000000 :BAN00028: 28 0.273068 0.371017 1.96196461 :BAN00029: 29 0.314276 0.400346 1.89168538 :BAN00030: 30 0.315253 0.413613 1.81844449 :BAN00031: 31 0.345857 0.471230 0.21236248 :BAN00032: 32 0.346422 0.484626 0.11554303 :BAN00033: 33 0.420395 0.591247 0.00000000 :BAN00034: 34 0.420512 0.591247 0.00000000 :BAN00035: 35 0.678218 0.857362 0.00000000 :BAN00036: 36 0.679552 0.877180 0.00000000 :BAN00037: 37 0.699330 0.914575 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.284663 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432527 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093048504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421148744 Ry :2S 001: 2S -59.345808583 Ry :2PP001: 2P* -51.047903976 Ry :2P 001: 2P -50.130492374 Ry :3S 001: 3S -6.017308310 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.685 0.000 0.000 -857.685 :1S 002: 1S -2322.267988864 Ry :2S 002: 2S -355.324248244 Ry :2PP002: 2P* -332.849392134 Ry :2P 002: 2P -312.674453079 Ry :3S 002: 3S -70.068518561 Ry :3PP002: 3P* -60.830658711 Ry :3P 002: 3P -57.070351492 Ry :3DD002: 3D* -40.782216535 Ry :3D 002: 3D -39.995934350 Ry :4S 002: 4S -11.267954725 Ry :4PP002: 4P* -8.094194785 Ry :4P 002: 4P -7.380758593 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856227 0.000000 14883.102067 14888.958294 :RTO002: 2 114.699446 0.000000 226135.401649 226250.101095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002212 :DIS : CHARGE DISTANCE ( 0.0003989 for atom 1 spin 1) 0.0003101 :BIG check (qbig,qrms,qtot) 0.133D-03 0.228D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0000515 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002013 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 3.5078 Expected 0.9559 Next 0.1976 All 4.1838 :INFO : Bounds 0.517D-01 0.200D+00 0.506D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.468 RED 3.508 PRED 0.956 NEXT 0.198 :INFO : DMIXM and Projections 0.517D-01 0.198D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.741D-04 ANGLE= 80.1 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.622D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.832 0.000 0.000 -48.832 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.832 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.832000000 partial forces ------- FeTe.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25376 *10**21 V / m**2 V20 TOT/SRF= -0.21976 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12688 0.00000 0.00000 0.12688 0.00000 0.00000 0.00000 0.12688 0.00000 0.00000 0.12688 0.00000 0.00000 0.00000 -0.25376 0.00000 0.00000 -0.25376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39415 *10**21 V / m**2 V20 TOT/SRF= -7.26955 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19708 0.00000 0.00000 4.19708 0.00000 0.00000 0.00000 4.19708 0.00000 0.00000 4.19708 0.00000 0.00000 0.00000 -8.39415 0.00000 0.00000 -8.39415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.439 0.000 0.000 808.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394966E-03 :DEN : DENSITY INTEGRALS = -12809.037496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48921 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48921 -0.73363 v5,v5c,v5x 0.12981 0.64119 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70154 v5,v5c,v5x 0.01101 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289108 -3.5289108 -3.5216822 -3.5216822 -3.5205025 :EIG00006: -3.5189024 -2.2575294 -2.2575041 -2.2562883 -2.2561991 :EIG00011: -2.2560489 -2.2560489 -2.2558045 -2.2558045 -2.2547022 :EIG00016: -2.2546603 -0.4890979 -0.3860825 0.0059737 0.1521462 :EIG00021: 0.1873854 0.1873854 0.2047137 0.2762965 0.2762965 :EIG00026: 0.2853604 0.3167577 0.3710123 0.3893243 0.3893243 :EIG00031: 0.4146605 0.4577095 0.5912504 0.5912504 0.6901892 :EIG00036: 0.7932486 0.7965914 0.8608458 0.8608458 0.8678496 :EIG00041: 1.1333863 1.1475505 1.1559147 1.3369837 1.3369837 :EIG00046: 1.3716094 1.4052637 1.4335584 1.4335584 1.4612431 :EIG00051: 1.5464567 1.5464567 1.6408421 1.6981861 1.7050198 :EIG00056: 1.7050198 1.7076275 1.7299005 1.7629270 1.8655500 :EIG00061: 1.9272537 1.9272537 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155734 0.210360 2.00000000 :BAN00023: 23 0.181257 0.225071 2.00000000 :BAN00024: 24 0.209366 0.291212 2.00000000 :BAN00025: 25 0.238812 0.291212 2.00000000 :BAN00026: 26 0.239411 0.322063 2.00000000 :BAN00027: 27 0.264689 0.329211 2.00000000 :BAN00028: 28 0.273075 0.371022 1.96196801 :BAN00029: 29 0.314283 0.400351 1.89169886 :BAN00030: 30 0.315259 0.413618 1.81843729 :BAN00031: 31 0.345867 0.471234 0.21234892 :BAN00032: 32 0.346432 0.484629 0.11554692 :BAN00033: 33 0.420401 0.591250 0.00000000 :BAN00034: 34 0.420518 0.591250 0.00000000 :BAN00035: 35 0.678221 0.857363 0.00000000 :BAN00036: 36 0.679555 0.877181 0.00000000 :BAN00037: 37 0.699330 0.914578 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.282248 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.432270 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092758754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421145121 Ry :2S 001: 2S -59.345802141 Ry :2PP001: 2P* -51.047897880 Ry :2P 001: 2P -50.130486247 Ry :3S 001: 3S -6.017300293 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.365 0.000 0.000 -857.365 :1S 002: 1S -2322.267973931 Ry :2S 002: 2S -355.324235023 Ry :2PP002: 2P* -332.849378540 Ry :2P 002: 2P -312.674439596 Ry :3S 002: 3S -70.068509030 Ry :3PP002: 3P* -60.830649022 Ry :3P 002: 3P -57.070341968 Ry :3DD002: 3D* -40.782206538 Ry :3D 002: 3D -39.995924411 Ry :4S 002: 4S -11.267949880 Ry :4PP002: 4P* -8.094190176 Ry :4P 002: 4P -7.380754183 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856201 0.000000 14883.101992 14888.958193 :RTO002: 2 114.699315 0.000000 226135.401196 226250.100511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002067 :DIS : CHARGE DISTANCE ( 0.0003604 for atom 1 spin 1) 0.0002836 :BIG check (qbig,qrms,qtot) 0.120D-03 0.208D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0000500 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001950 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9700 Expected 0.1976 Next 0.2044 All 0.9689 :INFO : Bounds 0.534D-01 0.200D+00 0.489D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 0.970 PRED 0.198 NEXT 0.204 :INFO : DMIXM and Projections 0.534D-01 0.204D+00 :DIRP : |BROYD|= 0.943D-04 |PRATT|= 0.758D-04 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.622D-03 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.926 0.000 0.000 -48.926 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.926 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.926000000 partial forces ------- FeTe.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25286 *10**21 V / m**2 V20 TOT/SRF= -0.21898 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12643 0.00000 0.00000 0.12643 0.00000 0.00000 0.00000 0.12643 0.00000 0.00000 0.12643 0.00000 0.00000 0.00000 -0.25286 0.00000 0.00000 -0.25286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39421 *10**21 V / m**2 V20 TOT/SRF= -7.26960 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19710 0.00000 0.00000 4.19710 0.00000 0.00000 0.00000 4.19710 0.00000 0.00000 4.19710 0.00000 0.00000 0.00000 -8.39421 0.00000 0.00000 -8.39421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.782 0.000 0.000 808.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395086E-03 :DEN : DENSITY INTEGRALS = -12809.036962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48920 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48920 -0.73364 v5,v5c,v5x 0.12981 0.64120 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70154 v5,v5c,v5x 0.01101 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289128 -3.5289128 -3.5216841 -3.5216841 -3.5205084 :EIG00006: -3.5189082 -2.2575312 -2.2575059 -2.2562901 -2.2562010 :EIG00011: -2.2560508 -2.2560508 -2.2558064 -2.2558064 -2.2547041 :EIG00016: -2.2546621 -0.4890990 -0.3860837 0.0059735 0.1521448 :EIG00021: 0.1873822 0.1873822 0.2047119 0.2762941 0.2762941 :EIG00026: 0.2853571 0.3167535 0.3710107 0.3893219 0.3893219 :EIG00031: 0.4146592 0.4577102 0.5912492 0.5912492 0.6901874 :EIG00036: 0.7932466 0.7965908 0.8608455 0.8608455 0.8678482 :EIG00041: 1.1333853 1.1475510 1.1559162 1.3369825 1.3369825 :EIG00046: 1.3716112 1.4052642 1.4335591 1.4335591 1.4612418 :EIG00051: 1.5464566 1.5464566 1.6408405 1.6981865 1.7050193 :EIG00056: 1.7050193 1.7076253 1.7299005 1.7629241 1.8655492 :EIG00061: 1.9272541 1.9272541 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155734 0.210360 2.00000000 :BAN00023: 23 0.181256 0.225069 2.00000000 :BAN00024: 24 0.209365 0.291209 2.00000000 :BAN00025: 25 0.238810 0.291209 2.00000000 :BAN00026: 26 0.239408 0.322059 2.00000000 :BAN00027: 27 0.264687 0.329209 2.00000000 :BAN00028: 28 0.273072 0.371020 1.96196626 :BAN00029: 29 0.314280 0.400348 1.89169170 :BAN00030: 30 0.315257 0.413615 1.81844155 :BAN00031: 31 0.345862 0.471233 0.21235493 :BAN00032: 32 0.346428 0.484628 0.11554556 :BAN00033: 33 0.420399 0.591249 0.00000000 :BAN00034: 34 0.420516 0.591249 0.00000000 :BAN00035: 35 0.678220 0.857363 0.00000000 :BAN00036: 36 0.679554 0.877181 0.00000000 :BAN00037: 37 0.699330 0.914577 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.283386 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432365 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092889635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421145873 Ry :2S 001: 2S -59.345804190 Ry :2PP001: 2P* -51.047899747 Ry :2P 001: 2P -50.130488131 Ry :3S 001: 3S -6.017303536 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.600 0.000 0.000 -857.600 :1S 002: 1S -2322.267981502 Ry :2S 002: 2S -355.324241814 Ry :2PP002: 2P* -332.849385510 Ry :2P 002: 2P -312.674446513 Ry :3S 002: 3S -70.068513967 Ry :3PP002: 3P* -60.830654038 Ry :3P 002: 3P -57.070346900 Ry :3DD002: 3D* -40.782211714 Ry :3D 002: 3D -39.995929558 Ry :4S 002: 4S -11.267952348 Ry :4PP002: 4P* -8.094192515 Ry :4P 002: 4P -7.380756414 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856218 0.000000 14883.101988 14888.958207 :RTO002: 2 114.699417 0.000000 226135.401480 226250.100897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002133 :DIS : CHARGE DISTANCE ( 0.0003753 for atom 1 spin 1) 0.0002943 :BIG check (qbig,qrms,qtot) 0.125D-03 0.216D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0000514 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001988 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.0237 Expected 0.2044 Next 0.1636 All 1.0194 :INFO : Bounds 0.524D-01 0.200D+00 0.611D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.650 RED 1.024 PRED 0.204 NEXT 0.164 :INFO : DMIXM and Projections 0.524D-01 0.164D+00 :DIRP : |BROYD|= 0.915D-03 |PRATT|= 0.780D-04 ANGLE= 114.7 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.622D-03 ANGLE= 136.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.818 0.000 0.000 -48.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.818000000 partial forces ------- FeTe.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40850E+00 :EFG001: EFG = -0.24456 *10**21 V / m**2 V20 TOT/SRF= -0.21179 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12228 0.00000 0.00000 0.12228 0.00000 0.00000 0.00000 0.12228 0.00000 0.00000 0.12228 0.00000 0.00000 0.00000 -0.24456 0.00000 0.00000 -0.24456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.39785 *10**21 V / m**2 V20 TOT/SRF= -7.27275 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19892 0.00000 0.00000 4.19892 0.00000 0.00000 0.00000 4.19892 0.00000 0.00000 4.19892 0.00000 0.00000 0.00000 -8.39785 0.00000 0.00000 -8.39785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.422 0.000 0.000 811.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394947E-03 :DEN : DENSITY INTEGRALS = -12809.035327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48918 -0.73366 v5,v5c,v5x 0.12985 0.64123 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01102 0.71256 -0.70155 v5,v5c,v5x 0.01102 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289089 -3.5289089 -3.5216801 -3.5216801 -3.5205267 :EIG00006: -3.5189265 -2.2575384 -2.2575131 -2.2562975 -2.2562083 :EIG00011: -2.2560586 -2.2560586 -2.2558142 -2.2558142 -2.2547112 :EIG00016: -2.2546693 -0.4891047 -0.3860913 0.0059758 0.1521448 :EIG00021: 0.1873716 0.1873716 0.2047131 0.2762857 0.2762857 :EIG00026: 0.2853493 0.3167416 0.3710154 0.3893156 0.3893156 :EIG00031: 0.4146664 0.4577187 0.5912466 0.5912466 0.6901774 :EIG00036: 0.7932380 0.7965927 0.8608465 0.8608465 0.8678421 :EIG00041: 1.1333827 1.1475566 1.1559294 1.3369776 1.3369776 :EIG00046: 1.3716228 1.4052675 1.4335641 1.4335641 1.4612325 :EIG00051: 1.5464596 1.5464596 1.6408345 1.6981931 1.7050169 :EIG00056: 1.7050169 1.7076137 1.7299031 1.7629098 1.8655472 :EIG00061: 1.9272587 1.9272587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210363 2.00000000 :BAN00023: 23 0.181250 0.225065 2.00000000 :BAN00024: 24 0.209367 0.291198 2.00000000 :BAN00025: 25 0.238805 0.291198 2.00000000 :BAN00026: 26 0.239403 0.322047 2.00000000 :BAN00027: 27 0.264682 0.329207 2.00000000 :BAN00028: 28 0.273063 0.371025 1.96196464 :BAN00029: 29 0.314274 0.400341 1.89161507 :BAN00030: 30 0.315254 0.413607 1.81846457 :BAN00031: 31 0.345851 0.471232 0.21240470 :BAN00032: 32 0.346417 0.484627 0.11555102 :BAN00033: 33 0.420399 0.591247 0.00000000 :BAN00034: 34 0.420516 0.591247 0.00000000 :BAN00035: 35 0.678215 0.857366 0.00000000 :BAN00036: 36 0.679549 0.877182 0.00000000 :BAN00037: 37 0.699338 0.914572 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.289805 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7561 9.9766 0.0152 0.6054 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432279 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093207226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421136110 Ry :2S 001: 2S -59.345799602 Ry :2PP001: 2P* -51.047894245 Ry :2P 001: 2P -50.130482710 Ry :3S 001: 3S -6.017306695 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.270 0.000 0.000 -859.270 :1S 002: 1S -2322.268010961 Ry :2S 002: 2S -355.324268846 Ry :2PP002: 2P* -332.849413170 Ry :2P 002: 2P -312.674473991 Ry :3S 002: 3S -70.068533813 Ry :3PP002: 3P* -60.830674190 Ry :3P 002: 3P -57.070366722 Ry :3DD002: 3D* -40.782232515 Ry :3D 002: 3D -39.995950245 Ry :4S 002: 4S -11.267962192 Ry :4PP002: 4P* -8.094201835 Ry :4P 002: 4P -7.380765290 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856295 0.000000 14883.101667 14888.957963 :RTO002: 2 114.700134 0.000000 226135.402887 226250.103020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002267 :DIS : CHARGE DISTANCE ( 0.0003846 for atom 1 spin 1) 0.0003057 :BIG check (qbig,qrms,qtot) 0.128D-03 0.223D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37687 DISTAN 0.0000716 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002237 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.2651 Expected 0.1636 Next 0.1456 All 1.1298 :INFO : Bounds 0.464D-01 0.200D+00 0.687D+00 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.686 RED 1.265 PRED 0.164 NEXT 0.146 :INFO : DMIXM and Projections 0.464D-01 0.146D+00 :DIRP : |BROYD|= 0.902D-04 |PRATT|= 0.968D-04 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.622D-03 ANGLE= 149.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263491 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.848 0.000 0.000 -47.848 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.848 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.848000000 partial forces ------- FeTe.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40850E+00 :EFG001: EFG = -0.24536 *10**21 V / m**2 V20 TOT/SRF= -0.21249 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12268 0.00000 0.00000 0.12268 0.00000 0.00000 0.00000 0.12268 0.00000 0.00000 0.12268 0.00000 0.00000 0.00000 -0.24536 0.00000 0.00000 -0.24536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.39724 *10**21 V / m**2 V20 TOT/SRF= -7.27222 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19862 0.00000 0.00000 4.19862 0.00000 0.00000 0.00000 4.19862 0.00000 0.00000 4.19862 0.00000 0.00000 0.00000 -8.39724 0.00000 0.00000 -8.39724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.550 0.000 0.000 811.550 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4460268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395264E-03 :DEN : DENSITY INTEGRALS = -12809.035244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48918 -0.73366 v5,v5c,v5x 0.12985 0.64123 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01102 0.71256 -0.70154 v5,v5c,v5x 0.01102 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289108 -3.5289108 -3.5216821 -3.5216821 -3.5205285 :EIG00006: -3.5189284 -2.2575385 -2.2575132 -2.2562976 -2.2562084 :EIG00011: -2.2560586 -2.2560586 -2.2558142 -2.2558142 -2.2547113 :EIG00016: -2.2546693 -0.4891052 -0.3860920 0.0059759 0.1521437 :EIG00021: 0.1873700 0.1873700 0.2047117 0.2762844 0.2762844 :EIG00026: 0.2853481 0.3167400 0.3710135 0.3893144 0.3893144 :EIG00031: 0.4146647 0.4577185 0.5912457 0.5912457 0.6901763 :EIG00036: 0.7932361 0.7965923 0.8608465 0.8608465 0.8678411 :EIG00041: 1.1333817 1.1475564 1.1559298 1.3369769 1.3369769 :EIG00046: 1.3716237 1.4052676 1.4335642 1.4335642 1.4612321 :EIG00051: 1.5464591 1.5464591 1.6408312 1.6981925 1.7050164 :EIG00056: 1.7050164 1.7076127 1.7299030 1.7629067 1.8655467 :EIG00061: 1.9272589 1.9272589 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210363 2.00000000 :BAN00023: 23 0.181249 0.225064 2.00000000 :BAN00024: 24 0.209366 0.291196 2.00000000 :BAN00025: 25 0.238803 0.291196 2.00000000 :BAN00026: 26 0.239402 0.322045 2.00000000 :BAN00027: 27 0.264681 0.329206 2.00000000 :BAN00028: 28 0.273062 0.371023 1.96196339 :BAN00029: 29 0.314272 0.400340 1.89161921 :BAN00030: 30 0.315252 0.413606 1.81846433 :BAN00031: 31 0.345849 0.471231 0.21240389 :BAN00032: 32 0.346415 0.484626 0.11554919 :BAN00033: 33 0.420398 0.591246 0.00000000 :BAN00034: 34 0.420515 0.591246 0.00000000 :BAN00035: 35 0.678214 0.857366 0.00000000 :BAN00036: 36 0.679548 0.877181 0.00000000 :BAN00037: 37 0.699338 0.914571 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2601 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.289804 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7561 9.9766 0.0152 0.6054 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432294 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093261756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421133979 Ry :2S 001: 2S -59.345799763 Ry :2PP001: 2P* -51.047894120 Ry :2P 001: 2P -50.130482610 Ry :3S 001: 3S -6.017308645 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.391 0.000 0.000 -859.391 :1S 002: 1S -2322.268012092 Ry :2S 002: 2S -355.324269675 Ry :2PP002: 2P* -332.849414056 Ry :2P 002: 2P -312.674474859 Ry :3S 002: 3S -70.068534168 Ry :3PP002: 3P* -60.830674565 Ry :3P 002: 3P -57.070367078 Ry :3DD002: 3D* -40.782232926 Ry :3D 002: 3D -39.995950648 Ry :4S 002: 4S -11.267962202 Ry :4PP002: 4P* -8.094201852 Ry :4P 002: 4P -7.380765310 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856298 0.000000 14883.101739 14888.958037 :RTO002: 2 114.700134 0.000000 226135.402789 226250.102924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002295 :DIS : CHARGE DISTANCE ( 0.0003936 for atom 1 spin 1) 0.0003115 :BIG check (qbig,qrms,qtot) 0.131D-03 0.228D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002284 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0197 Expected 0.1456 Next 0.1366 All 1.0211 :INFO : Bounds 0.454D-01 0.200D+00 0.732D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.722 RED 1.020 PRED 0.146 NEXT 0.137 :INFO : DMIXM and Projections 0.454D-01 0.137D+00 :DIRP : |BROYD|= 0.483D-03 |PRATT|= 0.972D-04 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.623D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.841 0.000 0.000 -47.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.841 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.841000000 partial forces ------- FeTe.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.24192 *10**21 V / m**2 V20 TOT/SRF= -0.20951 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12096 0.00000 0.00000 0.12096 0.00000 0.00000 0.00000 0.12096 0.00000 0.00000 0.12096 0.00000 0.00000 0.00000 -0.24192 0.00000 0.00000 -0.24192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39938 *10**21 V / m**2 V20 TOT/SRF= -7.27408 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19969 0.00000 0.00000 4.19969 0.00000 0.00000 0.00000 4.19969 0.00000 0.00000 4.19969 0.00000 0.00000 0.00000 -8.39938 0.00000 0.00000 -8.39938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.647 0.000 0.000 810.647 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393736E-03 :DEN : DENSITY INTEGRALS = -12809.035372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48919 -0.73365 v5,v5c,v5x 0.12984 0.64123 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70155 v5,v5c,v5x 0.01101 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289023 -3.5289023 -3.5216735 -3.5216735 -3.5205182 :EIG00006: -3.5189181 -2.2575393 -2.2575140 -2.2562984 -2.2562092 :EIG00011: -2.2560599 -2.2560599 -2.2558155 -2.2558155 -2.2547126 :EIG00016: -2.2546706 -0.4891024 -0.3860884 0.0059748 0.1521484 :EIG00021: 0.1873784 0.1873784 0.2047175 0.2762912 0.2762912 :EIG00026: 0.2853541 0.3167483 0.3710216 0.3893205 0.3893205 :EIG00031: 0.4146714 0.4577188 0.5912502 0.5912502 0.6901824 :EIG00036: 0.7932458 0.7965941 0.8608460 0.8608460 0.8678466 :EIG00041: 1.1333865 1.1475571 1.1559269 1.3369803 1.3369803 :EIG00046: 1.3716179 1.4052665 1.4335630 1.4335630 1.4612346 :EIG00051: 1.5464612 1.5464612 1.6408481 1.6981951 1.7050192 :EIG00056: 1.7050192 1.7076183 1.7299029 1.7629233 1.8655490 :EIG00061: 1.9272575 1.9272575 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210365 2.00000000 :BAN00023: 23 0.181254 0.225069 2.00000000 :BAN00024: 24 0.209369 0.291205 2.00000000 :BAN00025: 25 0.238809 0.291205 2.00000000 :BAN00026: 26 0.239408 0.322054 2.00000000 :BAN00027: 27 0.264688 0.329211 2.00000000 :BAN00028: 28 0.273069 0.371031 1.96196931 :BAN00029: 29 0.314280 0.400346 1.89160714 :BAN00030: 30 0.315260 0.413612 1.81846435 :BAN00031: 31 0.345860 0.471235 0.21240177 :BAN00032: 32 0.346425 0.484631 0.11555744 :BAN00033: 33 0.420403 0.591250 0.00000000 :BAN00034: 34 0.420520 0.591250 0.00000000 :BAN00035: 35 0.678221 0.857368 0.00000000 :BAN00036: 36 0.679555 0.877184 0.00000000 :BAN00037: 37 0.699338 0.914576 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2003 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.289218 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432339 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093024963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421145617 Ry :2S 001: 2S -59.345799778 Ry :2PP001: 2P* -51.047895600 Ry :2P 001: 2P -50.130483959 Ry :3S 001: 3S -6.017299372 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.600 0.000 0.000 -858.600 :1S 002: 1S -2322.268011088 Ry :2S 002: 2S -355.324269744 Ry :2PP002: 2P* -332.849413932 Ry :2P 002: 2P -312.674474795 Ry :3S 002: 3S -70.068535653 Ry :3PP002: 3P* -60.830675990 Ry :3P 002: 3P -57.070368557 Ry :3DD002: 3D* -40.782234257 Ry :3D 002: 3D -39.995951999 Ry :4S 002: 4S -11.267964000 Ry :4PP002: 4P* -8.094203527 Ry :4P 002: 4P -7.380766901 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856282 0.000000 14883.101393 14888.957675 :RTO002: 2 114.700125 0.000000 226135.403464 226250.103589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002160 :DIS : CHARGE DISTANCE ( 0.0003528 for atom 1 spin 1) 0.0002844 :BIG check (qbig,qrms,qtot) 0.118D-03 0.207D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37693 DISTAN 0.0000654 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002010 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.8885 Expected 0.1366 Next 0.1547 All 0.8803 :INFO : Bounds 0.516D-01 0.200D+00 0.646D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 0.889 PRED 0.137 NEXT 0.155 :INFO : DMIXM and Projections 0.516D-01 0.155D+00 :DIRP : |BROYD|= 0.393D-04 |PRATT|= 0.999D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.216D-03 |PRATT|= 0.623D-03 ANGLE= 23.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.953 0.000 0.000 -47.953 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.953 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.953000000 partial forces ------- FeTe.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.24201 *10**21 V / m**2 V20 TOT/SRF= -0.20959 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12101 0.00000 0.00000 0.12101 0.00000 0.00000 0.00000 0.12101 0.00000 0.00000 0.12101 0.00000 0.00000 0.00000 -0.24201 0.00000 0.00000 -0.24201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.39838 *10**21 V / m**2 V20 TOT/SRF= -7.27321 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19919 0.00000 0.00000 4.19919 0.00000 0.00000 0.00000 4.19919 0.00000 0.00000 4.19919 0.00000 0.00000 0.00000 -8.39838 0.00000 0.00000 -8.39838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.383 0.000 0.000 810.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393771E-03 :DEN : DENSITY INTEGRALS = -12809.035092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48919 -0.73365 v5,v5c,v5x 0.12983 0.64123 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70155 v5,v5c,v5x 0.01101 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289011 -3.5289011 -3.5216723 -3.5216723 -3.5205165 :EIG00006: -3.5189163 -2.2575412 -2.2575159 -2.2563002 -2.2562110 :EIG00011: -2.2560620 -2.2560620 -2.2558176 -2.2558176 -2.2547148 :EIG00016: -2.2546728 -0.4891023 -0.3860884 0.0059745 0.1521493 :EIG00021: 0.1873798 0.1873798 0.2047186 0.2762921 0.2762921 :EIG00026: 0.2853549 0.3167496 0.3710228 0.3893214 0.3893214 :EIG00031: 0.4146724 0.4577178 0.5912503 0.5912503 0.6901830 :EIG00036: 0.7932466 0.7965942 0.8608460 0.8608460 0.8678470 :EIG00041: 1.1333864 1.1475568 1.1559264 1.3369811 1.3369811 :EIG00046: 1.3716167 1.4052661 1.4335624 1.4335624 1.4612352 :EIG00051: 1.5464609 1.5464609 1.6408483 1.6981947 1.7050192 :EIG00056: 1.7050192 1.7076190 1.7299027 1.7629240 1.8655490 :EIG00061: 1.9272575 1.9272575 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210365 2.00000000 :BAN00023: 23 0.181255 0.225069 2.00000000 :BAN00024: 24 0.209369 0.291206 2.00000000 :BAN00025: 25 0.238810 0.291206 2.00000000 :BAN00026: 26 0.239409 0.322056 2.00000000 :BAN00027: 27 0.264689 0.329211 2.00000000 :BAN00028: 28 0.273071 0.371032 1.96197050 :BAN00029: 29 0.314281 0.400347 1.89160291 :BAN00030: 30 0.315261 0.413613 1.81846186 :BAN00031: 31 0.345862 0.471236 0.21240110 :BAN00032: 32 0.346427 0.484631 0.11555813 :BAN00033: 33 0.420404 0.591250 0.00000000 :BAN00034: 34 0.420520 0.591250 0.00000000 :BAN00035: 35 0.678222 0.857367 0.00000000 :BAN00036: 36 0.679556 0.877184 0.00000000 :BAN00037: 37 0.699338 0.914577 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2600 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1288 0.4576 0.1818 6.2002 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.289009 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027176 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7416 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.432418 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093028398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421144126 Ry :2S 001: 2S -59.345798436 Ry :2PP001: 2P* -51.047894238 Ry :2P 001: 2P -50.130482599 Ry :3S 001: 3S -6.017298011 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.401 0.000 0.000 -858.401 :1S 002: 1S -2322.268017058 Ry :2S 002: 2S -355.324275188 Ry :2PP002: 2P* -332.849419493 Ry :2P 002: 2P -312.674480321 Ry :3S 002: 3S -70.068539909 Ry :3PP002: 3P* -60.830680297 Ry :3P 002: 3P -57.070372809 Ry :3DD002: 3D* -40.782238665 Ry :3D 002: 3D -39.995956388 Ry :4S 002: 4S -11.267966536 Ry :4PP002: 4P* -8.094205962 Ry :4P 002: 4P -7.380769254 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856268 0.000000 14883.101392 14888.957660 :RTO002: 2 114.700138 0.000000 226135.403696 226250.103834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002110 :DIS : CHARGE DISTANCE ( 0.0003463 for atom 1 spin 1) 0.0002786 :BIG check (qbig,qrms,qtot) 0.115D-03 0.203D-03 0.279D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0000641 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001970 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9802 Expected 0.1547 Next 0.1488 All 0.9805 :INFO : Bounds 0.526D-01 0.200D+00 0.672D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.796 RED 0.980 PRED 0.155 NEXT 0.149 :INFO : DMIXM and Projections 0.526D-01 0.149D+00 :DIRP : |BROYD|= 0.351D-03 |PRATT|= 0.101D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.175D-02 |PRATT|= 0.623D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.018 0.000 0.000 -48.018 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.018 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.018000000 partial forces ------- FeTe.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.24429 *10**21 V / m**2 V20 TOT/SRF= -0.21156 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12214 0.00000 0.00000 0.12214 0.00000 0.00000 0.00000 0.12214 0.00000 0.00000 0.12214 0.00000 0.00000 0.00000 -0.24429 0.00000 0.00000 -0.24429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.38926 *10**21 V / m**2 V20 TOT/SRF= -7.26531 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19463 0.00000 0.00000 4.19463 0.00000 0.00000 0.00000 4.19463 0.00000 0.00000 4.19463 0.00000 0.00000 0.00000 -8.38926 0.00000 0.00000 -8.38926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.308 0.000 0.000 808.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394339E-03 :DEN : DENSITY INTEGRALS = -12809.032944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48919 -0.73364 v5,v5c,v5x 0.12981 0.64120 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70155 v5,v5c,v5x 0.01101 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288955 -3.5288955 -3.5216667 -3.5216667 -3.5205030 :EIG00006: -3.5189028 -2.2575549 -2.2575296 -2.2563139 -2.2562247 :EIG00011: -2.2560775 -2.2560775 -2.2558331 -2.2558331 -2.2547311 :EIG00016: -2.2546891 -0.4891019 -0.3860879 0.0059724 0.1521542 :EIG00021: 0.1873895 0.1873895 0.2047249 0.2762984 0.2762984 :EIG00026: 0.2853605 0.3167585 0.3710286 0.3893278 0.3893278 :EIG00031: 0.4146764 0.4577093 0.5912506 0.5912506 0.6901872 :EIG00036: 0.7932513 0.7965945 0.8608456 0.8608456 0.8678498 :EIG00041: 1.1333851 1.1475541 1.1559217 1.3369862 1.3369862 :EIG00046: 1.3716070 1.4052624 1.4335574 1.4335574 1.4612401 :EIG00051: 1.5464574 1.5464574 1.6408476 1.6981913 1.7050187 :EIG00056: 1.7050187 1.7076241 1.7299009 1.7629277 1.8655490 :EIG00061: 1.9272573 1.9272573 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210363 2.00000000 :BAN00023: 23 0.181259 0.225072 2.00000000 :BAN00024: 24 0.209367 0.291215 2.00000000 :BAN00025: 25 0.238817 0.291215 2.00000000 :BAN00026: 26 0.239416 0.322066 2.00000000 :BAN00027: 27 0.264698 0.329212 2.00000000 :BAN00028: 28 0.273080 0.371038 1.96198079 :BAN00029: 29 0.314289 0.400353 1.89160816 :BAN00030: 30 0.315269 0.413620 1.81844993 :BAN00031: 31 0.345874 0.471237 0.21239569 :BAN00032: 32 0.346439 0.484631 0.11556543 :BAN00033: 33 0.420407 0.591251 0.00000000 :BAN00034: 34 0.420524 0.591251 0.00000000 :BAN00035: 35 0.678223 0.857364 0.00000000 :BAN00036: 36 0.679557 0.877182 0.00000000 :BAN00037: 37 0.699336 0.914580 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2599 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4576 0.1818 6.2002 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.286427 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7417 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.433150 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093101999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421132221 Ry :2S 001: 2S -59.345789475 Ry :2PP001: 2P* -51.047884919 Ry :2P 001: 2P -50.130473313 Ry :3S 001: 3S -6.017289964 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.872 0.000 0.000 -856.872 :1S 002: 1S -2322.268061745 Ry :2S 002: 2S -355.324315782 Ry :2PP002: 2P* -332.849460975 Ry :2P 002: 2P -312.674521539 Ry :3S 002: 3S -70.068571514 Ry :3PP002: 3P* -60.830712291 Ry :3P 002: 3P -57.070404384 Ry :3DD002: 3D* -40.782271414 Ry :3D 002: 3D -39.995988994 Ry :4S 002: 4S -11.267985300 Ry :4PP002: 4P* -8.094223985 Ry :4P 002: 4P -7.380786667 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856165 0.000000 14883.101454 14888.957618 :RTO002: 2 114.700193 0.000000 226135.405330 226250.105523 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001775 :DIS : CHARGE DISTANCE ( 0.0003094 for atom 1 spin 1) 0.0002435 :BIG check (qbig,qrms,qtot) 0.103D-03 0.178D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001662 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.8414 Expected 0.1488 Next 0.1794 All 0.8434 :INFO : Bounds 0.624D-01 0.200D+00 0.557D+00 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.828 RED 0.841 PRED 0.149 NEXT 0.179 :INFO : DMIXM and Projections 0.624D-01 0.179D+00 :DIRP : |BROYD|= 0.392D-04 |PRATT|= 0.101D-03 ANGLE= 120.1 DEGREES :DIRB : |BROYD|= 0.630D-04 |PRATT|= 0.623D-03 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070907 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263462 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.564 0.000 0.000 -48.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.564000000 partial forces ------- FeTe.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.24434 *10**21 V / m**2 V20 TOT/SRF= -0.21160 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12217 0.00000 0.00000 0.12217 0.00000 0.00000 0.00000 0.12217 0.00000 0.00000 0.12217 0.00000 0.00000 0.00000 -0.24434 0.00000 0.00000 -0.24434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.38983 *10**21 V / m**2 V20 TOT/SRF= -7.26580 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19491 0.00000 0.00000 4.19491 0.00000 0.00000 0.00000 4.19491 0.00000 0.00000 4.19491 0.00000 0.00000 0.00000 -8.38983 0.00000 0.00000 -8.38983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.508 0.000 0.000 808.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394248E-03 :DEN : DENSITY INTEGRALS = -12809.033261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48919 -0.73364 v5,v5c,v5x 0.12981 0.64120 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71256 -0.70155 v5,v5c,v5x 0.01101 0.71256 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288958 -3.5288958 -3.5216670 -3.5216670 -3.5205022 :EIG00006: -3.5189020 -2.2575533 -2.2575280 -2.2563123 -2.2562232 :EIG00011: -2.2560758 -2.2560758 -2.2558314 -2.2558314 -2.2547293 :EIG00016: -2.2546873 -0.4891019 -0.3860878 0.0059727 0.1521537 :EIG00021: 0.1873894 0.1873894 0.2047242 0.2762984 0.2762984 :EIG00026: 0.2853610 0.3167588 0.3710280 0.3893280 0.3893280 :EIG00031: 0.4146759 0.4577102 0.5912511 0.5912511 0.6901870 :EIG00036: 0.7932510 0.7965949 0.8608455 0.8608455 0.8678498 :EIG00041: 1.1333854 1.1475544 1.1559223 1.3369859 1.3369859 :EIG00046: 1.3716078 1.4052627 1.4335579 1.4335579 1.4612397 :EIG00051: 1.5464579 1.5464579 1.6408482 1.6981919 1.7050189 :EIG00056: 1.7050189 1.7076237 1.7299010 1.7629278 1.8655491 :EIG00061: 1.9272574 1.9272574 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210363 2.00000000 :BAN00023: 23 0.181260 0.225072 2.00000000 :BAN00024: 24 0.209368 0.291215 2.00000000 :BAN00025: 25 0.238817 0.291215 2.00000000 :BAN00026: 26 0.239416 0.322066 2.00000000 :BAN00027: 27 0.264698 0.329213 2.00000000 :BAN00028: 28 0.273080 0.371037 1.96197980 :BAN00029: 29 0.314289 0.400353 1.89161428 :BAN00030: 30 0.315268 0.413620 1.81844980 :BAN00031: 31 0.345874 0.471237 0.21239126 :BAN00032: 32 0.346439 0.484632 0.11556487 :BAN00033: 33 0.420407 0.591251 0.00000000 :BAN00034: 34 0.420524 0.591251 0.00000000 :BAN00035: 35 0.678224 0.857364 0.00000000 :BAN00036: 36 0.679558 0.877182 0.00000000 :BAN00037: 37 0.699336 0.914580 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2599 0.0328 2.1655 4.3543 0.0000 1.3522 1.1918 1.2999 2.4161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4576 0.1818 6.2002 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.286112 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7562 9.9766 0.0152 0.6054 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7417 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.433070 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093069354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421132268 Ry :2S 001: 2S -59.345789282 Ry :2PP001: 2P* -51.047884745 Ry :2P 001: 2P -50.130473138 Ry :3S 001: 3S -6.017289891 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.009 0.000 0.000 -857.009 :1S 002: 1S -2322.268055987 Ry :2S 002: 2S -355.324310633 Ry :2PP002: 2P* -332.849455695 Ry :2P 002: 2P -312.674516297 Ry :3S 002: 3S -70.068567674 Ry :3PP002: 3P* -60.830708395 Ry :3P 002: 3P -57.070400547 Ry :3DD002: 3D* -40.782267409 Ry :3D 002: 3D -39.995985009 Ry :4S 002: 4S -11.267983183 Ry :4PP002: 4P* -8.094221961 Ry :4P 002: 4P -7.380784721 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856172 0.000000 14883.101421 14888.957594 :RTO002: 2 114.700189 0.000000 226135.405155 226250.105344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070907 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001781 :DIS : CHARGE DISTANCE ( 0.0003089 for atom 1 spin 1) 0.0002435 :BIG check (qbig,qrms,qtot) 0.103D-03 0.178D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0000545 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001658 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.562D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0052 Expected 0.1794 Next 0.2524 All 0.9978 :INFO : Bounds 0.625D-01 0.200D+00 0.396D+00 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 5.622 RED 1.005 PRED 0.179 NEXT 0.252 :INFO : DMIXM and Projections 0.625D-01 0.252D+00 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.119D-03 ANGLE= 56.5 DEGREES :DIRB : |BROYD|= 0.873D-02 |PRATT|= 0.626D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263464 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.501 0.000 0.000 -48.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.501000000 partial forces ------- FeTe.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40855E+00 :EFG001: EFG = -0.25447 *10**21 V / m**2 V20 TOT/SRF= -0.22038 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12723 0.00000 0.00000 0.12723 0.00000 0.00000 0.00000 0.12723 0.00000 0.00000 0.12723 0.00000 0.00000 0.00000 -0.25447 0.00000 0.00000 -0.25447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.36919 *10**21 V / m**2 V20 TOT/SRF= -7.24793 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18459 0.00000 0.00000 4.18459 0.00000 0.00000 0.00000 4.18459 0.00000 0.00000 4.18459 0.00000 0.00000 0.00000 -8.36919 0.00000 0.00000 -8.36919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.730 0.000 0.000 803.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393327E-03 :DEN : DENSITY INTEGRALS = -12809.033189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48923 -0.73361 v5,v5c,v5x 0.12975 0.64115 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71256 -0.70156 v5,v5c,v5x 0.01100 0.71256 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288731 -3.5288731 -3.5216441 -3.5216441 -3.5204156 :EIG00006: -3.5188153 -2.2575676 -2.2575423 -2.2563266 -2.2562375 :EIG00011: -2.2560950 -2.2560950 -2.2558506 -2.2558506 -2.2547502 :EIG00016: -2.2547082 -0.4890955 -0.3860797 0.0059688 0.1521662 :EIG00021: 0.1874365 0.1874365 0.2047385 0.2763316 0.2763316 :EIG00026: 0.2854019 0.3168122 0.3710447 0.3893639 0.3893639 :EIG00031: 0.4146862 0.4576970 0.5912677 0.5912677 0.6902065 :EIG00036: 0.7932730 0.7966054 0.8608426 0.8608426 0.8678679 :EIG00041: 1.1333927 1.1475513 1.1559117 1.3370028 1.3370028 :EIG00046: 1.3715814 1.4052543 1.4335464 1.4335464 1.4612557 :EIG00051: 1.5464578 1.5464578 1.6408741 1.6981933 1.7050233 :EIG00056: 1.7050233 1.7076442 1.7298976 1.7629612 1.8655548 :EIG00061: 1.9272578 1.9272578 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210367 2.00000000 :BAN00023: 23 0.181285 0.225085 2.00000000 :BAN00024: 24 0.209377 0.291260 2.00000000 :BAN00025: 25 0.238848 0.291260 2.00000000 :BAN00026: 26 0.239447 0.322122 2.00000000 :BAN00027: 27 0.264731 0.329237 2.00000000 :BAN00028: 28 0.273124 0.371054 1.96200240 :BAN00029: 29 0.314328 0.400387 1.89176726 :BAN00030: 30 0.315301 0.413652 1.81839171 :BAN00031: 31 0.345937 0.471255 0.21225304 :BAN00032: 32 0.346502 0.484647 0.11558558 :BAN00033: 33 0.420433 0.591268 0.00000000 :BAN00034: 34 0.420550 0.591268 0.00000000 :BAN00035: 35 0.678245 0.857365 0.00000000 :BAN00036: 36 0.679580 0.877186 0.00000000 :BAN00037: 37 0.699331 0.914598 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2597 0.0328 2.1655 4.3543 0.0000 1.3521 1.1919 1.3000 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4576 0.1818 6.1999 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.266835 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6055 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.433796 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092232570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778129138 = 26.1737512822 sum_i Sigma_oo(i)*n(i)/2= 81.9122473598 *n/2= 81.8859139637 :EORB -0.736177340442 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421096076 Ry :2S 001: 2S -59.345746785 Ry :2PP001: 2P* -51.047842912 Ry :2P 001: 2P -50.130431249 Ry :3S 001: 3S -6.017245495 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.271 0.000 0.000 -853.271 :1S 002: 1S -2322.268083492 Ry :2S 002: 2S -355.324338044 Ry :2PP002: 2P* -332.849483119 Ry :2P 002: 2P -312.674543716 Ry :3S 002: 3S -70.068594278 Ry :3PP002: 3P* -60.830735044 Ry :3P 002: 3P -57.070427116 Ry :3DD002: 3D* -40.782294146 Ry :3D 002: 3D -39.996011724 Ry :4S 002: 4S -11.268004115 Ry :4PP002: 4P* -8.094242292 Ry :4P 002: 4P -7.380804594 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855922 0.000000 14883.100751 14888.956673 :RTO002: 2 114.700080 0.000000 226135.407364 226250.107444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000608 :DIS : CHARGE DISTANCE ( 0.0001642 for atom 1 spin 1) 0.0001125 :BIG check (qbig,qrms,qtot) 0.547D-04 0.875D-04 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000443 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000314 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.5910 Expected 0.2524 Next 0.9862 All 0.2281 :INFO : Bounds 0.125D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.714 RED 0.591 PRED 0.252 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.132D-03 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.230D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.541 0.000 0.000 -49.541 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.541000000 partial forces ------- FeTe.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40854E+00 :EFG001: EFG = -0.25486 *10**21 V / m**2 V20 TOT/SRF= -0.22071 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12743 0.00000 0.00000 0.12743 0.00000 0.00000 0.00000 0.12743 0.00000 0.00000 0.12743 0.00000 0.00000 0.00000 -0.25486 0.00000 0.00000 -0.25486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37056 *10**21 V / m**2 V20 TOT/SRF= -7.24912 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18528 0.00000 0.00000 4.18528 0.00000 0.00000 0.00000 4.18528 0.00000 0.00000 4.18528 0.00000 0.00000 0.00000 -8.37056 0.00000 0.00000 -8.37056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.219 0.000 0.000 805.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393726E-03 :DEN : DENSITY INTEGRALS = -12809.033676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22285 -0.48923 -0.73361 v5,v5c,v5x 0.12976 0.64116 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71256 -0.70156 v5,v5c,v5x 0.01100 0.71256 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288718 -3.5288718 -3.5216428 -3.5216428 -3.5204167 :EIG00006: -3.5188165 -2.2575667 -2.2575414 -2.2563259 -2.2562367 :EIG00011: -2.2560934 -2.2560934 -2.2558490 -2.2558490 -2.2547482 :EIG00016: -2.2547062 -0.4890978 -0.3860824 0.0059694 0.1521640 :EIG00021: 0.1874334 0.1874334 0.2047363 0.2763292 0.2763292 :EIG00026: 0.2854010 0.3168097 0.3710447 0.3893630 0.3893630 :EIG00031: 0.4146866 0.4577014 0.5912683 0.5912683 0.6902022 :EIG00036: 0.7932697 0.7966057 0.8608420 0.8608420 0.8678649 :EIG00041: 1.1333924 1.1475535 1.1559161 1.3369994 1.3369994 :EIG00046: 1.3715876 1.4052569 1.4335490 1.4335490 1.4612525 :EIG00051: 1.5464592 1.5464592 1.6408711 1.6981954 1.7050230 :EIG00056: 1.7050230 1.7076391 1.7298991 1.7629546 1.8655539 :EIG00061: 1.9272597 1.9272597 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210369 2.00000000 :BAN00023: 23 0.181283 0.225083 2.00000000 :BAN00024: 24 0.209379 0.291257 2.00000000 :BAN00025: 25 0.238846 0.291257 2.00000000 :BAN00026: 26 0.239445 0.322120 2.00000000 :BAN00027: 27 0.264728 0.329238 2.00000000 :BAN00028: 28 0.273121 0.371054 1.96200102 :BAN00029: 29 0.314326 0.400385 1.89176927 :BAN00030: 30 0.315299 0.413650 1.81840193 :BAN00031: 31 0.345936 0.471256 0.21225521 :BAN00032: 32 0.346501 0.484648 0.11558821 :BAN00033: 33 0.420434 0.591268 0.00000000 :BAN00034: 34 0.420551 0.591268 0.00000000 :BAN00035: 35 0.678245 0.857367 0.00000000 :BAN00036: 36 0.679579 0.877186 0.00000000 :BAN00037: 37 0.699333 0.914595 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3548 1.1956 1.2987 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1992 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.200432 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.405064 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091170499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421086290 Ry :2S 001: 2S -59.345738432 Ry :2PP001: 2P* -51.047834306 Ry :2P 001: 2P -50.130422667 Ry :3S 001: 3S -6.017244516 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.397 0.000 0.000 -854.397 :1S 002: 1S -2322.268076982 Ry :2S 002: 2S -355.324332035 Ry :2PP002: 2P* -332.849476980 Ry :2P 002: 2P -312.674537615 Ry :3S 002: 3S -70.068589821 Ry :3PP002: 3P* -60.830730520 Ry :3P 002: 3P -57.070422666 Ry :3DD002: 3D* -40.782289479 Ry :3D 002: 3D -39.996007082 Ry :4S 002: 4S -11.268002072 Ry :4PP002: 4P* -8.094240390 Ry :4P 002: 4P -7.380802808 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856480 0.000000 14883.100630 14888.957111 :RTO002: 2 114.701795 0.000000 226135.407078 226250.108873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706158 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004458 :DIS : CHARGE DISTANCE ( 0.0005570 for atom 1 spin 1) 0.0005014 :BIG check (qbig,qrms,qtot) 0.186D-03 0.357D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37669 DISTAN 0.0001178 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002956 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 6.9163 Expected 0.9862 Next 0.1256 All 7.9061 :INFO : Bounds 0.507D-01 0.200D+00 0.796D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.629 RED 6.916 PRED 0.986 NEXT 0.126 :INFO : DMIXM and Projections 0.507D-01 0.126D+00 :DIRP : |BROYD|= 0.659D-04 |PRATT|= 0.172D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.905D-03 ANGLE= 49.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.178 0.000 0.000 -49.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.178000000 partial forces ------- FeTe.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40854E+00 :EFG001: EFG = -0.25389 *10**21 V / m**2 V20 TOT/SRF= -0.21987 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12694 0.00000 0.00000 0.12694 0.00000 0.00000 0.00000 0.12694 0.00000 0.00000 0.12694 0.00000 0.00000 0.00000 -0.25389 0.00000 0.00000 -0.25389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37000 *10**21 V / m**2 V20 TOT/SRF= -7.24863 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18500 0.00000 0.00000 4.18500 0.00000 0.00000 0.00000 4.18500 0.00000 0.00000 4.18500 0.00000 0.00000 0.00000 -8.37000 0.00000 0.00000 -8.37000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.470 0.000 0.000 804.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393474E-03 :DEN : DENSITY INTEGRALS = -12809.033160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48923 -0.73361 v5,v5c,v5x 0.12975 0.64116 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71256 -0.70156 v5,v5c,v5x 0.01100 0.71256 -0.70156 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288720 -3.5288720 -3.5216430 -3.5216430 -3.5204180 :EIG00006: -3.5188178 -2.2575684 -2.2575430 -2.2563274 -2.2562383 :EIG00011: -2.2560954 -2.2560954 -2.2558511 -2.2558511 -2.2547505 :EIG00016: -2.2547084 -0.4890968 -0.3860813 0.0059689 0.1521654 :EIG00021: 0.1874344 0.1874344 0.2047378 0.2763300 0.2763300 :EIG00026: 0.2854006 0.3168100 0.3710453 0.3893629 0.3893629 :EIG00031: 0.4146870 0.4576992 0.5912677 0.5912677 0.6902042 :EIG00036: 0.7932715 0.7966054 0.8608422 0.8608422 0.8678662 :EIG00041: 1.1333925 1.1475525 1.1559141 1.3370010 1.3370010 :EIG00046: 1.3715845 1.4052557 1.4335478 1.4335478 1.4612539 :EIG00051: 1.5464585 1.5464585 1.6408731 1.6981945 1.7050231 :EIG00056: 1.7050231 1.7076414 1.7298984 1.7629580 1.8655542 :EIG00061: 1.9272588 1.9272588 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210368 2.00000000 :BAN00023: 23 0.181283 0.225084 2.00000000 :BAN00024: 24 0.209378 0.291258 2.00000000 :BAN00025: 25 0.238847 0.291258 2.00000000 :BAN00026: 26 0.239446 0.322120 2.00000000 :BAN00027: 27 0.264729 0.329237 2.00000000 :BAN00028: 28 0.273122 0.371055 1.96200126 :BAN00029: 29 0.314327 0.400386 1.89175500 :BAN00030: 30 0.315300 0.413651 1.81839647 :BAN00031: 31 0.345936 0.471255 0.21225694 :BAN00032: 32 0.346500 0.484647 0.11558624 :BAN00033: 33 0.420433 0.591268 0.00000000 :BAN00034: 34 0.420550 0.591268 0.00000000 :BAN00035: 35 0.678245 0.857366 0.00000000 :BAN00036: 36 0.679579 0.877186 0.00000000 :BAN00037: 37 0.699332 0.914596 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3548 1.1956 1.2987 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1992 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.200738 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.405449 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091197786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421092022 Ry :2S 001: 2S -59.345743116 Ry :2PP001: 2P* -51.047839152 Ry :2P 001: 2P -50.130427498 Ry :3S 001: 3S -6.017245313 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.817 0.000 0.000 -853.817 :1S 002: 1S -2322.268084804 Ry :2S 002: 2S -355.324339201 Ry :2PP002: 2P* -332.849484308 Ry :2P 002: 2P -312.674544895 Ry :3S 002: 3S -70.068595178 Ry :3PP002: 3P* -60.830735954 Ry :3P 002: 3P -57.070428016 Ry :3DD002: 3D* -40.782295076 Ry :3D 002: 3D -39.996012649 Ry :4S 002: 4S -11.268004740 Ry :4PP002: 4P* -8.094242899 Ry :4P 002: 4P -7.380805187 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856450 0.000000 14883.100669 14888.957119 :RTO002: 2 114.701721 0.000000 226135.407439 226250.109160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004443 :DIS : CHARGE DISTANCE ( 0.0005655 for atom 1 spin 1) 0.0005049 :BIG check (qbig,qrms,qtot) 0.188D-03 0.360D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002936 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9989 Expected 0.1256 Next 0.0673 All 0.9936 :INFO : Bounds 0.510D-01 0.200D+00 0.149D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.548 RED 0.999 PRED 0.126 NEXT 0.067 :INFO : DMIXM and Projections 0.510D-01 0.673D-01 :DIRP : |BROYD|= 0.538D-03 |PRATT|= 0.171D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.904D-03 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.347 0.000 0.000 -49.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.347000000 partial forces ------- FeTe.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25953 *10**21 V / m**2 V20 TOT/SRF= -0.22476 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12977 0.00000 0.00000 0.12977 0.00000 0.00000 0.00000 0.12977 0.00000 0.00000 0.12977 0.00000 0.00000 0.00000 -0.25953 0.00000 0.00000 -0.25953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37481 *10**21 V / m**2 V20 TOT/SRF= -7.25280 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18740 0.00000 0.00000 4.18740 0.00000 0.00000 0.00000 4.18740 0.00000 0.00000 4.18740 0.00000 0.00000 0.00000 -8.37481 0.00000 0.00000 -8.37481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.563 0.000 0.000 809.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395631E-03 :DEN : DENSITY INTEGRALS = -12809.035732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48925 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48925 -0.73362 v5,v5c,v5x 0.12980 0.64120 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71255 -0.70154 v5,v5c,v5x 0.01101 0.71255 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288659 -3.5288659 -3.5216367 -3.5216367 -3.5204151 :EIG00006: -3.5188148 -2.2575637 -2.2575383 -2.2563233 -2.2562341 :EIG00011: -2.2560873 -2.2560873 -2.2558429 -2.2558429 -2.2547409 :EIG00016: -2.2546989 -0.4891047 -0.3860909 0.0059719 0.1521600 :EIG00021: 0.1874265 0.1874265 0.2047334 0.2763232 0.2763232 :EIG00026: 0.2854018 0.3168062 0.3710467 0.3893620 0.3893620 :EIG00031: 0.4146901 0.4577123 0.5912695 0.5912695 0.6901899 :EIG00036: 0.7932593 0.7966060 0.8608412 0.8608412 0.8678549 :EIG00041: 1.1333905 1.1475587 1.1559277 1.3369900 1.3369900 :EIG00046: 1.3716053 1.4052639 1.4335554 1.4335554 1.4612442 :EIG00051: 1.5464619 1.5464619 1.6408555 1.6981984 1.7050215 :EIG00056: 1.7050215 1.7076255 1.7299040 1.7629313 1.8655516 :EIG00061: 1.9272658 1.9272658 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210375 2.00000000 :BAN00023: 23 0.181278 0.225076 2.00000000 :BAN00024: 24 0.209385 0.291250 2.00000000 :BAN00025: 25 0.238843 0.291250 2.00000000 :BAN00026: 26 0.239442 0.322116 2.00000000 :BAN00027: 27 0.264723 0.329242 2.00000000 :BAN00028: 28 0.273117 0.371056 1.96199590 :BAN00029: 29 0.314324 0.400383 1.89175088 :BAN00030: 30 0.315297 0.413645 1.81841276 :BAN00031: 31 0.345935 0.471259 0.21224990 :BAN00032: 32 0.346500 0.484651 0.11559056 :BAN00033: 33 0.420438 0.591270 0.00000000 :BAN00034: 34 0.420555 0.591270 0.00000000 :BAN00035: 35 0.678243 0.857371 0.00000000 :BAN00036: 36 0.679577 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914587 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3548 1.1956 1.2987 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.201673 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.402531 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091109569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421052615 Ry :2S 001: 2S -59.345710181 Ry :2PP001: 2P* -51.047805266 Ry :2P 001: 2P -50.130393706 Ry :3S 001: 3S -6.017238398 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.842 0.000 0.000 -857.842 :1S 002: 1S -2322.268049110 Ry :2S 002: 2S -355.324305963 Ry :2PP002: 2P* -332.849450390 Ry :2P 002: 2P -312.674511174 Ry :3S 002: 3S -70.068570416 Ry :3PP002: 3P* -60.830710827 Ry :3P 002: 3P -57.070403298 Ry :3DD002: 3D* -40.782269150 Ry :3D 002: 3D -39.995986863 Ry :4S 002: 4S -11.267993706 Ry :4PP002: 4P* -8.094232709 Ry :4P 002: 4P -7.380795687 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856646 0.000000 14883.100539 14888.957185 :RTO002: 2 114.702370 0.000000 226135.405345 226250.107715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250414 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004684 :DIS : CHARGE DISTANCE ( 0.0005315 for atom 1 spin 1) 0.0004999 :BIG check (qbig,qrms,qtot) 0.177D-03 0.354D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0001141 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003021 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9974 Expected 0.0673 Next 0.0499 All 1.0269 :INFO : Bounds 0.497D-01 0.200D+00 0.201D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.516 RED 0.997 PRED 0.067 NEXT 0.050 :INFO : DMIXM and Projections 0.497D-01 0.499D-01 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.159D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.904D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.279 0.000 0.000 -48.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.279000000 partial forces ------- FeTe.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25928 *10**21 V / m**2 V20 TOT/SRF= -0.22455 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12964 0.00000 0.00000 0.12964 0.00000 0.00000 0.00000 0.12964 0.00000 0.00000 0.12964 0.00000 0.00000 0.00000 -0.25928 0.00000 0.00000 -0.25928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37497 *10**21 V / m**2 V20 TOT/SRF= -7.25294 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18749 0.00000 0.00000 4.18749 0.00000 0.00000 0.00000 4.18749 0.00000 0.00000 4.18749 0.00000 0.00000 0.00000 -8.37497 0.00000 0.00000 -8.37497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.119 0.000 0.000 809.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396109E-03 :DEN : DENSITY INTEGRALS = -12809.034470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48925 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48925 -0.73362 v5,v5c,v5x 0.12980 0.64119 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71255 -0.70154 v5,v5c,v5x 0.01101 0.71255 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288631 -3.5288631 -3.5216340 -3.5216340 -3.5204209 :EIG00006: -3.5188206 -2.2575709 -2.2575456 -2.2563306 -2.2562414 :EIG00011: -2.2560941 -2.2560941 -2.2558497 -2.2558497 -2.2547476 :EIG00016: -2.2547056 -0.4891054 -0.3860918 0.0059712 0.1521630 :EIG00021: 0.1874260 0.1874260 0.2047378 0.2763225 0.2763225 :EIG00026: 0.2853990 0.3168038 0.3710508 0.3893609 0.3893609 :EIG00031: 0.4146938 0.4577090 0.5912669 0.5912669 0.6901901 :EIG00036: 0.7932604 0.7966039 0.8608417 0.8608417 0.8678537 :EIG00041: 1.1333890 1.1475574 1.1559258 1.3369911 1.3369911 :EIG00046: 1.3716031 1.4052629 1.4335536 1.4335536 1.4612452 :EIG00051: 1.5464595 1.5464595 1.6408513 1.6981954 1.7050208 :EIG00056: 1.7050208 1.7076261 1.7299037 1.7629295 1.8655511 :EIG00061: 1.9272655 1.9272655 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210373 2.00000000 :BAN00023: 23 0.181277 0.225075 2.00000000 :BAN00024: 24 0.209382 0.291249 2.00000000 :BAN00025: 25 0.238844 0.291249 2.00000000 :BAN00026: 26 0.239443 0.322114 2.00000000 :BAN00027: 27 0.264725 0.329240 2.00000000 :BAN00028: 28 0.273117 0.371060 1.96200103 :BAN00029: 29 0.314324 0.400382 1.89171018 :BAN00030: 30 0.315299 0.413644 1.81841560 :BAN00031: 31 0.345933 0.471257 0.21227896 :BAN00032: 32 0.346498 0.484649 0.11559422 :BAN00033: 33 0.420437 0.591267 0.00000000 :BAN00034: 34 0.420554 0.591267 0.00000000 :BAN00035: 35 0.678241 0.857369 0.00000000 :BAN00036: 36 0.679575 0.877186 0.00000000 :BAN00037: 37 0.699339 0.914587 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1956 1.2987 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.204078 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.402432 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091250119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421059005 Ry :2S 001: 2S -59.345714615 Ry :2PP001: 2P* -51.047810083 Ry :2P 001: 2P -50.130398489 Ry :3S 001: 3S -6.017238685 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.609 0.000 0.000 -857.609 :1S 002: 1S -2322.268069602 Ry :2S 002: 2S -355.324324153 Ry :2PP002: 2P* -332.849469057 Ry :2P 002: 2P -312.674529698 Ry :3S 002: 3S -70.068584228 Ry :3PP002: 3P* -60.830724828 Ry :3P 002: 3P -57.070417105 Ry :3DD002: 3D* -40.782283498 Ry :3D 002: 3D -39.996001144 Ry :4S 002: 4S -11.268002179 Ry :4PP002: 4P* -8.094240898 Ry :4P 002: 4P -7.380803640 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856612 0.000000 14883.100755 14888.957367 :RTO002: 2 114.702439 0.000000 226135.405809 226250.108248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004777 :DIS : CHARGE DISTANCE ( 0.0005369 for atom 1 spin 1) 0.0005073 :BIG check (qbig,qrms,qtot) 0.179D-03 0.359D-03 0.507D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37643 DISTAN 0.0001119 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002990 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9850 Expected 0.0499 Next 0.0344 All 0.9893 :INFO : Bounds 0.502D-01 0.200D+00 0.291D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.487 RED 0.985 PRED 0.050 NEXT 0.034 :INFO : DMIXM and Projections 0.502D-01 0.344D-01 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.157D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.492D-03 |PRATT|= 0.904D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269680 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.490 0.000 0.000 -48.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.490 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.490000000 partial forces ------- FeTe.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40853E+00 :EFG001: EFG = -0.26137 *10**21 V / m**2 V20 TOT/SRF= -0.22635 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13069 0.00000 0.00000 0.13069 0.00000 0.00000 0.00000 0.13069 0.00000 0.00000 0.13069 0.00000 0.00000 0.00000 -0.26137 0.00000 0.00000 -0.26137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37530 *10**21 V / m**2 V20 TOT/SRF= -7.25322 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18765 0.00000 0.00000 4.18765 0.00000 0.00000 0.00000 4.18765 0.00000 0.00000 4.18765 0.00000 0.00000 0.00000 -8.37530 0.00000 0.00000 -8.37530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.862 0.000 0.000 808.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397135E-03 :DEN : DENSITY INTEGRALS = -12809.033243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48925 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48925 -0.73361 v5,v5c,v5x 0.12979 0.64118 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288623 -3.5288623 -3.5216332 -3.5216332 -3.5204273 :EIG00006: -3.5188270 -2.2575785 -2.2575532 -2.2563384 -2.2562492 :EIG00011: -2.2561006 -2.2561006 -2.2558562 -2.2558562 -2.2547539 :EIG00016: -2.2547119 -0.4891065 -0.3860933 0.0059704 0.1521650 :EIG00021: 0.1874249 0.1874249 0.2047409 0.2763210 0.2763210 :EIG00026: 0.2853956 0.3168006 0.3710530 0.3893592 0.3893592 :EIG00031: 0.4146954 0.4577048 0.5912634 0.5912634 0.6901896 :EIG00036: 0.7932600 0.7966008 0.8608421 0.8608421 0.8678514 :EIG00041: 1.1333863 1.1475555 1.1559237 1.3369919 1.3369919 :EIG00046: 1.3716017 1.4052620 1.4335514 1.4335514 1.4612470 :EIG00051: 1.5464560 1.5464560 1.6408428 1.6981910 1.7050198 :EIG00056: 1.7050198 1.7076259 1.7299030 1.7629243 1.8655502 :EIG00061: 1.9272654 1.9272654 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210371 2.00000000 :BAN00023: 23 0.181275 0.225074 2.00000000 :BAN00024: 24 0.209379 0.291248 2.00000000 :BAN00025: 25 0.238844 0.291248 2.00000000 :BAN00026: 26 0.239442 0.322112 2.00000000 :BAN00027: 27 0.264726 0.329236 2.00000000 :BAN00028: 28 0.273116 0.371062 1.96200530 :BAN00029: 29 0.314324 0.400381 1.89167884 :BAN00030: 30 0.315300 0.413644 1.81841681 :BAN00031: 31 0.345931 0.471255 0.21230310 :BAN00032: 32 0.346496 0.484647 0.11559595 :BAN00033: 33 0.420435 0.591263 0.00000000 :BAN00034: 34 0.420552 0.591263 0.00000000 :BAN00035: 35 0.678238 0.857366 0.00000000 :BAN00036: 36 0.679572 0.877184 0.00000000 :BAN00037: 37 0.699338 0.914586 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1956 1.2986 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.206067 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.402036 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091431192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421069719 Ry :2S 001: 2S -59.345722528 Ry :2PP001: 2P* -51.047818594 Ry :2P 001: 2P -50.130406948 Ry :3S 001: 3S -6.017240537 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.614 0.000 0.000 -857.614 :1S 002: 1S -2322.268086912 Ry :2S 002: 2S -355.324339154 Ry :2PP002: 2P* -332.849484496 Ry :2P 002: 2P -312.674545004 Ry :3S 002: 3S -70.068595746 Ry :3PP002: 3P* -60.830736495 Ry :3P 002: 3P -57.070428626 Ry :3DD002: 3D* -40.782295413 Ry :3D 002: 3D -39.996013008 Ry :4S 002: 4S -11.268010140 Ry :4PP002: 4P* -8.094248693 Ry :4P 002: 4P -7.380811295 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856574 0.000000 14883.101140 14888.957714 :RTO002: 2 114.702498 0.000000 226135.405896 226250.108395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004933 :DIS : CHARGE DISTANCE ( 0.0005395 for atom 1 spin 1) 0.0005164 :BIG check (qbig,qrms,qtot) 0.180D-03 0.365D-03 0.516D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0001098 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002993 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9913 Expected 0.0344 Next 0.0339 All 1.0005 :INFO : Bounds 0.502D-01 0.200D+00 0.295D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.465 RED 0.991 PRED 0.034 NEXT 0.034 :INFO : DMIXM and Projections 0.502D-01 0.339D-01 :DIRP : |BROYD|= 0.775D-04 |PRATT|= 0.153D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.904D-03 ANGLE= 133.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250232 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.752 0.000 0.000 -48.752 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.752 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.752000000 partial forces ------- FeTe.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40853E+00 :EFG001: EFG = -0.26303 *10**21 V / m**2 V20 TOT/SRF= -0.22779 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13152 0.00000 0.00000 0.13152 0.00000 0.00000 0.00000 0.13152 0.00000 0.00000 0.13152 0.00000 0.00000 0.00000 -0.26303 0.00000 0.00000 -0.26303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37535 *10**21 V / m**2 V20 TOT/SRF= -7.25326 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18767 0.00000 0.00000 4.18767 0.00000 0.00000 0.00000 4.18767 0.00000 0.00000 4.18767 0.00000 0.00000 0.00000 -8.37535 0.00000 0.00000 -8.37535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.976 0.000 0.000 808.976 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397409E-03 :DEN : DENSITY INTEGRALS = -12809.033489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48926 -0.73361 v5,v5c,v5x 0.12979 0.64118 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288640 -3.5288640 -3.5216349 -3.5216349 -3.5204262 :EIG00006: -3.5188259 -2.2575775 -2.2575522 -2.2563374 -2.2562483 :EIG00011: -2.2560993 -2.2560993 -2.2558549 -2.2558549 -2.2547525 :EIG00016: -2.2547105 -0.4891066 -0.3860934 0.0059704 0.1521640 :EIG00021: 0.1874249 0.1874249 0.2047395 0.2763210 0.2763210 :EIG00026: 0.2853959 0.3168009 0.3710512 0.3893592 0.3893592 :EIG00031: 0.4146936 0.4577045 0.5912632 0.5912632 0.6901894 :EIG00036: 0.7932589 0.7966006 0.8608419 0.8608419 0.8678512 :EIG00041: 1.1333858 1.1475551 1.1559236 1.3369917 1.3369917 :EIG00046: 1.3716023 1.4052621 1.4335513 1.4335513 1.4612474 :EIG00051: 1.5464556 1.5464556 1.6408406 1.6981905 1.7050197 :EIG00056: 1.7050197 1.7076257 1.7299029 1.7629226 1.8655500 :EIG00061: 1.9272656 1.9272656 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210371 2.00000000 :BAN00023: 23 0.181275 0.225074 2.00000000 :BAN00024: 24 0.209379 0.291248 2.00000000 :BAN00025: 25 0.238843 0.291248 2.00000000 :BAN00026: 26 0.239442 0.322112 2.00000000 :BAN00027: 27 0.264726 0.329236 2.00000000 :BAN00028: 28 0.273116 0.371060 1.96200415 :BAN00029: 29 0.314323 0.400381 1.89169214 :BAN00030: 30 0.315299 0.413644 1.81841446 :BAN00031: 31 0.345931 0.471255 0.21229510 :BAN00032: 32 0.346496 0.484646 0.11559415 :BAN00033: 33 0.420434 0.591263 0.00000000 :BAN00034: 34 0.420551 0.591263 0.00000000 :BAN00035: 35 0.678237 0.857366 0.00000000 :BAN00036: 36 0.679571 0.877183 0.00000000 :BAN00037: 37 0.699338 0.914586 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1956 1.2986 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.205300 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.401877 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091425268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421071416 Ry :2S 001: 2S -59.345724130 Ry :2PP001: 2P* -51.047820261 Ry :2P 001: 2P -50.130408608 Ry :3S 001: 3S -6.017241332 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.748 0.000 0.000 -857.748 :1S 002: 1S -2322.268081340 Ry :2S 002: 2S -355.324333965 Ry :2PP002: 2P* -332.849479200 Ry :2P 002: 2P -312.674539739 Ry :3S 002: 3S -70.068591868 Ry :3PP002: 3P* -60.830732561 Ry :3P 002: 3P -57.070424754 Ry :3DD002: 3D* -40.782291355 Ry :3D 002: 3D -39.996008972 Ry :4S 002: 4S -11.268008329 Ry :4PP002: 4P* -8.094247010 Ry :4P 002: 4P -7.380809718 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856571 0.000000 14883.101228 14888.957799 :RTO002: 2 114.702464 0.000000 226135.405552 226250.108017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004965 :DIS : CHARGE DISTANCE ( 0.0005383 for atom 1 spin 1) 0.0005174 :BIG check (qbig,qrms,qtot) 0.179D-03 0.366D-03 0.517D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0001100 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003014 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 1.0045 Expected 0.0339 Next 0.0287 All 1.0070 :INFO : Bounds 0.499D-01 0.200D+00 0.349D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 1.005 PRED 0.034 NEXT 0.029 :INFO : DMIXM and Projections 0.499D-01 0.287D-01 :DIRP : |BROYD|= 0.659D-04 |PRATT|= 0.152D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.904D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.772 0.000 0.000 -48.772 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.772 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.772000000 partial forces ------- FeTe.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.26083 *10**21 V / m**2 V20 TOT/SRF= -0.22588 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13041 0.00000 0.00000 0.13041 0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.13041 0.00000 0.00000 0.00000 -0.26083 0.00000 0.00000 -0.26083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37631 *10**21 V / m**2 V20 TOT/SRF= -7.25410 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18816 0.00000 0.00000 4.18816 0.00000 0.00000 0.00000 4.18816 0.00000 0.00000 4.18816 0.00000 0.00000 0.00000 -8.37631 0.00000 0.00000 -8.37631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.411 0.000 0.000 809.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397286E-03 :DEN : DENSITY INTEGRALS = -12809.033146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48926 -0.73362 v5,v5c,v5x 0.12980 0.64119 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288631 -3.5288631 -3.5216340 -3.5216340 -3.5204327 :EIG00006: -3.5188324 -2.2575787 -2.2575534 -2.2563387 -2.2562495 :EIG00011: -2.2561004 -2.2561004 -2.2558560 -2.2558560 -2.2547535 :EIG00016: -2.2547115 -0.4891073 -0.3860943 0.0059703 0.1521639 :EIG00021: 0.1874219 0.1874219 0.2047395 0.2763189 0.2763189 :EIG00026: 0.2853927 0.3167967 0.3710524 0.3893572 0.3893572 :EIG00031: 0.4146948 0.4577063 0.5912626 0.5912626 0.6901880 :EIG00036: 0.7932588 0.7965999 0.8608418 0.8608418 0.8678498 :EIG00041: 1.1333858 1.1475562 1.1559250 1.3369904 1.3369904 :EIG00046: 1.3716043 1.4052629 1.4335523 1.4335523 1.4612457 :EIG00051: 1.5464563 1.5464563 1.6408418 1.6981914 1.7050197 :EIG00056: 1.7050197 1.7076238 1.7299033 1.7629221 1.8655497 :EIG00061: 1.9272658 1.9272658 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155735 0.210371 2.00000000 :BAN00023: 23 0.181274 0.225073 2.00000000 :BAN00024: 24 0.209379 0.291245 2.00000000 :BAN00025: 25 0.238841 0.291245 2.00000000 :BAN00026: 26 0.239440 0.322108 2.00000000 :BAN00027: 27 0.264724 0.329235 2.00000000 :BAN00028: 28 0.273113 0.371062 1.96200384 :BAN00029: 29 0.314321 0.400379 1.89166722 :BAN00030: 30 0.315297 0.413642 1.81842292 :BAN00031: 31 0.345928 0.471254 0.21231068 :BAN00032: 32 0.346493 0.484646 0.11559534 :BAN00033: 33 0.420433 0.591263 0.00000000 :BAN00034: 34 0.420550 0.591263 0.00000000 :BAN00035: 35 0.678237 0.857366 0.00000000 :BAN00036: 36 0.679571 0.877183 0.00000000 :BAN00037: 37 0.699339 0.914585 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1955 1.2986 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.207416 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.401820 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091504588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421072179 Ry :2S 001: 2S -59.345724160 Ry :2PP001: 2P* -51.047820344 Ry :2P 001: 2P -50.130408687 Ry :3S 001: 3S -6.017242756 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.041 0.000 0.000 -858.041 :1S 002: 1S -2322.268086686 Ry :2S 002: 2S -355.324338830 Ry :2PP002: 2P* -332.849484184 Ry :2P 002: 2P -312.674544688 Ry :3S 002: 3S -70.068595434 Ry :3PP002: 3P* -60.830736182 Ry :3P 002: 3P -57.070428316 Ry :3DD002: 3D* -40.782295092 Ry :3D 002: 3D -39.996012688 Ry :4S 002: 4S -11.268010048 Ry :4PP002: 4P* -8.094248612 Ry :4P 002: 4P -7.380811224 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856603 0.000000 14883.101133 14888.957736 :RTO002: 2 114.702576 0.000000 226135.405864 226250.108440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004869 :DIS : CHARGE DISTANCE ( 0.0005256 for atom 1 spin 1) 0.0005063 :BIG check (qbig,qrms,qtot) 0.175D-03 0.358D-03 0.506D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0001087 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002976 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.9875 Expected 0.0287 Next 0.0274 All 0.9875 :INFO : Bounds 0.505D-01 0.200D+00 0.365D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.423 RED 0.987 PRED 0.029 NEXT 0.027 :INFO : DMIXM and Projections 0.505D-01 0.274D-01 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.151D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.904D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269682 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.630 0.000 0.000 -48.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.630000000 partial forces ------- FeTe.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25991 *10**21 V / m**2 V20 TOT/SRF= -0.22509 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12995 0.00000 0.00000 0.12995 0.00000 0.00000 0.00000 0.12995 0.00000 0.00000 0.12995 0.00000 0.00000 0.00000 -0.25991 0.00000 0.00000 -0.25991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.37733 *10**21 V / m**2 V20 TOT/SRF= -7.25498 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18867 0.00000 0.00000 4.18867 0.00000 0.00000 0.00000 4.18867 0.00000 0.00000 4.18867 0.00000 0.00000 0.00000 -8.37733 0.00000 0.00000 -8.37733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.741 0.000 0.000 809.741 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397245E-03 :DEN : DENSITY INTEGRALS = -12809.033209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48926 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48926 -0.73362 v5,v5c,v5x 0.12980 0.64119 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288629 -3.5288629 -3.5216338 -3.5216338 -3.5204363 :EIG00006: -3.5188360 -2.2575782 -2.2575528 -2.2563382 -2.2562490 :EIG00011: -2.2560996 -2.2560996 -2.2558552 -2.2558552 -2.2547524 :EIG00016: -2.2547105 -0.4891075 -0.3860945 0.0059705 0.1521638 :EIG00021: 0.1874201 0.1874201 0.2047392 0.2763178 0.2763178 :EIG00026: 0.2853909 0.3167943 0.3710528 0.3893560 0.3893560 :EIG00031: 0.4146951 0.4577076 0.5912624 0.5912624 0.6901874 :EIG00036: 0.7932587 0.7965995 0.8608418 0.8608418 0.8678490 :EIG00041: 1.1333859 1.1475569 1.1559259 1.3369896 1.3369896 :EIG00046: 1.3716059 1.4052635 1.4335531 1.4335531 1.4612448 :EIG00051: 1.5464568 1.5464568 1.6408423 1.6981920 1.7050197 :EIG00056: 1.7050197 1.7076227 1.7299037 1.7629217 1.8655498 :EIG00061: 1.9272660 1.9272660 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155736 0.210371 2.00000000 :BAN00023: 23 0.181273 0.225073 2.00000000 :BAN00024: 24 0.209379 0.291243 2.00000000 :BAN00025: 25 0.238840 0.291243 2.00000000 :BAN00026: 26 0.239439 0.322105 2.00000000 :BAN00027: 27 0.264723 0.329234 2.00000000 :BAN00028: 28 0.273112 0.371062 1.96200327 :BAN00029: 29 0.314320 0.400378 1.89165461 :BAN00030: 30 0.315296 0.413640 1.81842796 :BAN00031: 31 0.345925 0.471254 0.21231859 :BAN00032: 32 0.346490 0.484646 0.11559557 :BAN00033: 33 0.420432 0.591262 0.00000000 :BAN00034: 34 0.420549 0.591262 0.00000000 :BAN00035: 35 0.678237 0.857367 0.00000000 :BAN00036: 36 0.679571 0.877184 0.00000000 :BAN00037: 37 0.699339 0.914584 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1955 1.2986 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.208553 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.401689 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091522495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421074070 Ry :2S 001: 2S -59.345725060 Ry :2PP001: 2P* -51.047821366 Ry :2P 001: 2P -50.130409699 Ry :3S 001: 3S -6.017243747 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.278 0.000 0.000 -858.278 :1S 002: 1S -2322.268084634 Ry :2S 002: 2S -355.324336976 Ry :2PP002: 2P* -332.849482288 Ry :2P 002: 2P -312.674542805 Ry :3S 002: 3S -70.068593984 Ry :3PP002: 3P* -60.830734714 Ry :3P 002: 3P -57.070426868 Ry :3DD002: 3D* -40.782293590 Ry :3D 002: 3D -39.996011193 Ry :4S 002: 4S -11.268009153 Ry :4PP002: 4P* -8.094247740 Ry :4P 002: 4P -7.380810371 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856623 0.000000 14883.101087 14888.957710 :RTO002: 2 114.702609 0.000000 226135.405844 226250.108453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706265 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004815 :DIS : CHARGE DISTANCE ( 0.0005174 for atom 1 spin 1) 0.0004995 :BIG check (qbig,qrms,qtot) 0.172D-03 0.353D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37625 DISTAN 0.0001076 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002951 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.9907 Expected 0.0274 Next 0.0238 All 0.9914 :INFO : Bounds 0.509D-01 0.200D+00 0.420D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.405 RED 0.991 PRED 0.027 NEXT 0.024 :INFO : DMIXM and Projections 0.509D-01 0.238D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.150D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.437D-03 |PRATT|= 0.903D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.537 0.000 0.000 -48.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.537000000 partial forces ------- FeTe.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25905 *10**21 V / m**2 V20 TOT/SRF= -0.22435 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12953 0.00000 0.00000 0.12953 0.00000 0.00000 0.00000 0.12953 0.00000 0.00000 0.12953 0.00000 0.00000 0.00000 -0.25905 0.00000 0.00000 -0.25905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.38003 *10**21 V / m**2 V20 TOT/SRF= -7.25732 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19002 0.00000 0.00000 4.19002 0.00000 0.00000 0.00000 4.19002 0.00000 0.00000 4.19002 0.00000 0.00000 0.00000 -8.38003 0.00000 0.00000 -8.38003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.792 0.000 0.000 809.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451752E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397015E-03 :DEN : DENSITY INTEGRALS = -12809.034045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48925 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22287 -0.48925 -0.73362 v5,v5c,v5x 0.12980 0.64119 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288617 -3.5288617 -3.5216326 -3.5216326 -3.5204396 :EIG00006: -3.5188393 -2.2575733 -2.2575480 -2.2563333 -2.2562441 :EIG00011: -2.2560940 -2.2560940 -2.2558496 -2.2558496 -2.2547465 :EIG00016: -2.2547045 -0.4891059 -0.3860927 0.0059714 0.1521658 :EIG00021: 0.1874200 0.1874200 0.2047407 0.2763181 0.2763181 :EIG00026: 0.2853901 0.3167934 0.3710550 0.3893555 0.3893555 :EIG00031: 0.4146967 0.4577089 0.5912627 0.5912627 0.6901890 :EIG00036: 0.7932607 0.7965995 0.8608426 0.8608426 0.8678494 :EIG00041: 1.1333870 1.1475573 1.1559261 1.3369903 1.3369903 :EIG00046: 1.3716073 1.4052637 1.4335535 1.4335535 1.4612453 :EIG00051: 1.5464577 1.5464577 1.6408442 1.6981928 1.7050202 :EIG00056: 1.7050202 1.7076241 1.7299040 1.7629246 1.8655512 :EIG00061: 1.9272658 1.9272658 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155737 0.210373 2.00000000 :BAN00023: 23 0.181273 0.225074 2.00000000 :BAN00024: 24 0.209380 0.291243 2.00000000 :BAN00025: 25 0.238840 0.291243 2.00000000 :BAN00026: 26 0.239439 0.322104 2.00000000 :BAN00027: 27 0.264724 0.329234 2.00000000 :BAN00028: 28 0.273112 0.371064 1.96200379 :BAN00029: 29 0.314320 0.400377 1.89163398 :BAN00030: 30 0.315297 0.413640 1.81843378 :BAN00031: 31 0.345924 0.471254 0.21233230 :BAN00032: 32 0.346489 0.484646 0.11559616 :BAN00033: 33 0.420432 0.591263 0.00000000 :BAN00034: 34 0.420549 0.591263 0.00000000 :BAN00035: 35 0.678237 0.857368 0.00000000 :BAN00036: 36 0.679571 0.877185 0.00000000 :BAN00037: 37 0.699340 0.914585 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2589 0.0329 2.1655 4.3542 0.0000 1.3549 1.1955 1.2986 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0597 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.209922 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6056 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7424 0.1771 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.401426 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091398823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421083661 Ry :2S 001: 2S -59.345730448 Ry :2PP001: 2P* -51.047827353 Ry :2P 001: 2P -50.130415633 Ry :3S 001: 3S -6.017244143 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.309 0.000 0.000 -858.309 :1S 002: 1S -2322.268067656 Ry :2S 002: 2S -355.324321701 Ry :2PP002: 2P* -332.849466645 Ry :2P 002: 2P -312.674527271 Ry :3S 002: 3S -70.068582392 Ry :3PP002: 3P* -60.830722963 Ry :3P 002: 3P -57.070415287 Ry :3DD002: 3D* -40.782281531 Ry :3D 002: 3D -39.995999192 Ry :4S 002: 4S -11.268002516 Ry :4PP002: 4P* -8.094241355 Ry :4P 002: 4P -7.380804198 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856626 0.000000 14883.101042 14888.957668 :RTO002: 2 114.702459 0.000000 226135.405369 226250.107827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004764 :DIS : CHARGE DISTANCE ( 0.0005142 for atom 1 spin 1) 0.0004953 :BIG check (qbig,qrms,qtot) 0.171D-03 0.350D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001047 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9740 Expected 0.0238 Next 0.3846 All 0.9747 :INFO : Bounds 0.522D-01 0.200D+00 0.260D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 5.037 RED 0.974 PRED 0.024 NEXT 0.385 :INFO : DMIXM and Projections 0.522D-01 0.385D+00 :DIRP : |BROYD|= 0.389D-02 |PRATT|= 0.171D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.138D-01 |PRATT|= 0.907D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.517 0.000 0.000 -48.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.517000000 partial forces ------- FeTe.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40849E+00 :EFG001: EFG = -0.20301 *10**21 V / m**2 V20 TOT/SRF= -0.17581 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10151 0.00000 0.00000 0.10151 0.00000 0.00000 0.00000 0.10151 0.00000 0.00000 0.10151 0.00000 0.00000 0.00000 -0.20301 0.00000 0.00000 -0.20301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.44365 *10**21 V / m**2 V20 TOT/SRF= -7.31241 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22182 0.00000 0.00000 4.22182 0.00000 0.00000 0.00000 4.22182 0.00000 0.00000 4.22182 0.00000 0.00000 0.00000 -8.44365 0.00000 0.00000 -8.44365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.471 0.000 0.000 812.471 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389975E-03 :DEN : DENSITY INTEGRALS = -12809.041365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48916 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22289 -0.48916 -0.73373 v5,v5c,v5x 0.12984 0.64126 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288327 -3.5288327 -3.5216036 -3.5216036 -3.5206261 :EIG00006: -3.5190261 -2.2575049 -2.2574795 -2.2562651 -2.2561759 :EIG00011: -2.2560126 -2.2560126 -2.2557682 -2.2557682 -2.2546556 :EIG00016: -2.2546136 -0.4890788 -0.3860614 0.0059855 0.1522096 :EIG00021: 0.1873690 0.1873690 0.2047743 0.2762933 0.2762933 :EIG00026: 0.2853137 0.3167031 0.3711159 0.3893080 0.3893080 :EIG00031: 0.4147433 0.4577477 0.5912537 0.5912537 0.6902113 :EIG00036: 0.7933076 0.7965849 0.8608585 0.8608585 0.8678436 :EIG00041: 1.1334071 1.1475756 1.1559384 1.3369914 1.3369914 :EIG00046: 1.3716478 1.4052729 1.4335722 1.4335722 1.4612358 :EIG00051: 1.5464801 1.5464801 1.6409052 1.6982141 1.7050305 :EIG00056: 1.7050305 1.7076340 1.7299135 1.7629880 1.8655764 :EIG00061: 1.9272591 1.9272591 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155761 0.210391 2.00000000 :BAN00023: 23 0.181259 0.225094 2.00000000 :BAN00024: 24 0.209380 0.291201 2.00000000 :BAN00025: 25 0.238807 0.291201 2.00000000 :BAN00026: 26 0.239405 0.322015 2.00000000 :BAN00027: 27 0.264722 0.329198 2.00000000 :BAN00028: 28 0.273064 0.371125 1.96201706 :BAN00029: 29 0.314285 0.400337 1.89078291 :BAN00030: 30 0.315292 0.413606 1.81867767 :BAN00031: 31 0.345834 0.471247 0.21290102 :BAN00032: 32 0.346400 0.484642 0.11562135 :BAN00033: 33 0.420401 0.591254 0.00000000 :BAN00034: 34 0.420517 0.591254 0.00000000 :BAN00035: 35 0.678235 0.857390 0.00000000 :BAN00036: 36 0.679568 0.877208 0.00000000 :BAN00037: 37 0.699359 0.914596 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86522 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5197 6.2593 0.0329 2.1655 4.3542 0.0000 1.3553 1.1949 1.2983 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4576 0.1818 6.1995 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.274086 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7567 9.9766 0.0152 0.6055 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1042 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7421 0.1771 0.0543 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.398231 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090545014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8568121263 = 26.1712364673 sum_i Sigma_oo(i)*n(i)/2= 81.8965311062 *n/2= 81.9149808377 :EORB -0.743537151576 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421314734 Ry :2S 001: 2S -59.345868396 Ry :2PP001: 2P* -51.047978003 Ry :2P 001: 2P -50.130565149 Ry :3S 001: 3S -6.017288091 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.625 0.000 0.000 -859.625 :1S 002: 1S -2322.267878560 Ry :2S 002: 2S -355.324151941 Ry :2PP002: 2P* -332.849293057 Ry :2P 002: 2P -312.674354839 Ry :3S 002: 3S -70.068447793 Ry :3PP002: 3P* -60.830586818 Ry :3P 002: 3P -57.070280793 Ry :3DD002: 3D* -40.782142617 Ry :3D 002: 3D -39.995860837 Ry :4S 002: 4S -11.267913869 Ry :4PP002: 4P* -8.094154655 Ry :4P 002: 4P -7.380719192 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857028 0.000000 14883.099115 14888.956143 :RTO002: 2 114.700539 0.000000 226135.403309 226250.103848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002040 :DIS : CHARGE DISTANCE ( 0.0003387 for atom 1 spin 1) 0.0002714 :BIG check (qbig,qrms,qtot) 0.113D-03 0.198D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37725 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000903 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.7092 Expected 0.3846 Next 0.9786 All 0.3502 :INFO : Bounds 0.104D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.583 RED 0.709 PRED 0.385 NEXT 0.979 :INFO : DMIXM and Projections 0.102D+00 0.979D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.291D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.767D-03 |PRATT|= 0.620D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.154 0.000 0.000 -47.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.154000000 partial forces ------- FeTe.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.21015 *10**21 V / m**2 V20 TOT/SRF= -0.18199 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10507 0.00000 0.00000 0.10507 0.00000 0.00000 0.00000 0.10507 0.00000 0.00000 0.10507 0.00000 0.00000 0.00000 -0.21015 0.00000 0.00000 -0.21015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43575 *10**21 V / m**2 V20 TOT/SRF= -7.30557 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21788 0.00000 0.00000 4.21788 0.00000 0.00000 0.00000 4.21788 0.00000 0.00000 4.21788 0.00000 0.00000 0.00000 -8.43575 0.00000 0.00000 -8.43575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.667 0.000 0.000 813.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391651E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391651E-03 :DEN : DENSITY INTEGRALS = -12809.042088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22292 -0.48919 -0.73373 v5,v5c,v5x 0.12986 0.64128 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70153 v5,v5c,v5x 0.01100 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288532 -3.5288532 -3.5216241 -3.5216241 -3.5206288 :EIG00006: -3.5190288 -2.2574935 -2.2574682 -2.2562537 -2.2561645 :EIG00011: -2.2560025 -2.2560025 -2.2557581 -2.2557581 -2.2546463 :EIG00016: -2.2546043 -0.4890796 -0.3860615 0.0059839 0.1521917 :EIG00021: 0.1873576 0.1873576 0.2047498 0.2762858 0.2762858 :EIG00026: 0.2853084 0.3166944 0.3710924 0.3893011 0.3893011 :EIG00031: 0.4147192 0.4577524 0.5912551 0.5912551 0.6902040 :EIG00036: 0.7932963 0.7965853 0.8608536 0.8608536 0.8678410 :EIG00041: 1.1334050 1.1475762 1.1559433 1.3369829 1.3369829 :EIG00046: 1.3716584 1.4052781 1.4335786 1.4335786 1.4612320 :EIG00051: 1.5464809 1.5464809 1.6408975 1.6982178 1.7050305 :EIG00056: 1.7050305 1.7076260 1.7299133 1.7629743 1.8655736 :EIG00061: 1.9272593 1.9272593 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155757 0.210388 2.00000000 :BAN00023: 23 0.181253 0.225089 2.00000000 :BAN00024: 24 0.209379 0.291190 2.00000000 :BAN00025: 25 0.238792 0.291190 2.00000000 :BAN00026: 26 0.239391 0.322005 2.00000000 :BAN00027: 27 0.264703 0.329195 2.00000000 :BAN00028: 28 0.273050 0.371102 1.96199474 :BAN00029: 29 0.314269 0.400330 1.89089980 :BAN00030: 30 0.315273 0.413598 1.81868203 :BAN00031: 31 0.345821 0.471243 0.21282311 :BAN00032: 32 0.346387 0.484640 0.11560033 :BAN00033: 33 0.420392 0.591255 0.00000000 :BAN00034: 34 0.420508 0.591255 0.00000000 :BAN00035: 35 0.678231 0.857390 0.00000000 :BAN00036: 36 0.679565 0.877207 0.00000000 :BAN00037: 37 0.699356 0.914588 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2573 0.0328 2.1656 4.3545 0.0000 1.3554 1.1902 1.3002 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1820 6.1976 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.348999 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7570 9.9767 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1042 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7424 0.1772 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.528828 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091693337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421282902 Ry :2S 001: 2S -59.345854656 Ry :2PP001: 2P* -51.047961671 Ry :2P 001: 2P -50.130549053 Ry :3S 001: 3S -6.017301885 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.562 0.000 0.000 -860.562 :1S 002: 1S -2322.267873918 Ry :2S 002: 2S -355.324146010 Ry :2PP002: 2P* -332.849287421 Ry :2P 002: 2P -312.674349116 Ry :3S 002: 3S -70.068438922 Ry :3PP002: 3P* -60.830578070 Ry :3P 002: 3P -57.070271925 Ry :3DD002: 3D* -40.782134120 Ry :3D 002: 3D -39.995852296 Ry :4S 002: 4S -11.267902941 Ry :4PP002: 4P* -8.094143779 Ry :4P 002: 4P -7.380708336 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857749 0.000000 14883.098989 14888.956737 :RTO002: 2 114.698073 0.000000 226135.403148 226250.101222 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4038182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005382 :DIS : CHARGE DISTANCE ( 0.0019333 for atom 1 spin 1) 0.0012358 :BIG check (qbig,qrms,qtot) 0.644D-03 0.100D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37718 DISTAN 0.0001145 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003738 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 3.0371 Expected 0.9786 Next 0.2604 All 3.6857 :INFO : Bounds 0.511D-01 0.200D+00 0.384D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.639 RED 3.037 PRED 0.979 NEXT 0.260 :INFO : DMIXM and Projections 0.511D-01 0.260D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.169D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.114D-02 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.895 0.000 0.000 -46.895 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.895 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.895000000 partial forces ------- FeTe.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40848E+00 :EFG001: EFG = -0.20702 *10**21 V / m**2 V20 TOT/SRF= -0.17929 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10351 0.00000 0.00000 0.10351 0.00000 0.00000 0.00000 0.10351 0.00000 0.00000 0.10351 0.00000 0.00000 0.00000 -0.20702 0.00000 0.00000 -0.20702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43772 *10**21 V / m**2 V20 TOT/SRF= -7.30728 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21886 0.00000 0.00000 4.21886 0.00000 0.00000 0.00000 4.21886 0.00000 0.00000 4.21886 0.00000 0.00000 0.00000 -8.43772 0.00000 0.00000 -8.43772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.337 0.000 0.000 812.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390503E-03 :DEN : DENSITY INTEGRALS = -12809.040927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48918 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22291 -0.48918 -0.73373 v5,v5c,v5x 0.12985 0.64127 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70153 v5,v5c,v5x 0.01099 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288578 -3.5288578 -3.5216288 -3.5216288 -3.5206349 :EIG00006: -3.5190349 -2.2574976 -2.2574723 -2.2562576 -2.2561685 :EIG00011: -2.2560070 -2.2560070 -2.2557625 -2.2557625 -2.2546508 :EIG00016: -2.2546088 -0.4890779 -0.3860596 0.0059827 0.1521929 :EIG00021: 0.1873589 0.1873589 0.2047508 0.2762868 0.2762868 :EIG00026: 0.2853051 0.3166926 0.3710901 0.3892998 0.3892998 :EIG00031: 0.4147169 0.4577480 0.5912525 0.5912525 0.6902086 :EIG00036: 0.7932996 0.7965836 0.8608542 0.8608542 0.8678441 :EIG00041: 1.1334050 1.1475741 1.1559383 1.3369870 1.3369870 :EIG00046: 1.3716509 1.4052746 1.4335750 1.4335750 1.4612352 :EIG00051: 1.5464794 1.5464794 1.6409046 1.6982159 1.7050308 :EIG00056: 1.7050308 1.7076304 1.7299107 1.7629843 1.8655740 :EIG00061: 1.9272568 1.9272568 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155756 0.210385 2.00000000 :BAN00023: 23 0.181254 0.225091 2.00000000 :BAN00024: 24 0.209376 0.291191 2.00000000 :BAN00025: 25 0.238792 0.291191 2.00000000 :BAN00026: 26 0.239390 0.322003 2.00000000 :BAN00027: 27 0.264704 0.329191 2.00000000 :BAN00028: 28 0.273050 0.371099 1.96199559 :BAN00029: 29 0.314267 0.400329 1.89090304 :BAN00030: 30 0.315272 0.413599 1.81867538 :BAN00031: 31 0.345819 0.471240 0.21282872 :BAN00032: 32 0.346385 0.484637 0.11559728 :BAN00033: 33 0.420387 0.591252 0.00000000 :BAN00034: 34 0.420504 0.591252 0.00000000 :BAN00035: 35 0.678232 0.857388 0.00000000 :BAN00036: 36 0.679565 0.877206 0.00000000 :BAN00037: 37 0.699354 0.914591 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86521 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2574 0.0328 2.1656 4.3545 0.0000 1.3554 1.1903 1.3002 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1820 6.1976 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.349167 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7570 9.9767 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1042 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7424 0.1772 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.529523 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091837736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421315899 Ry :2S 001: 2S -59.345879790 Ry :2PP001: 2P* -51.047987988 Ry :2P 001: 2P -50.130575259 Ry :3S 001: 3S -6.017307980 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.503 0.000 0.000 -859.503 :1S 002: 1S -2322.267880283 Ry :2S 002: 2S -355.324152609 Ry :2PP002: 2P* -332.849293989 Ry :2P 002: 2P -312.674355694 Ry :3S 002: 3S -70.068445471 Ry :3PP002: 3P* -60.830584623 Ry :3P 002: 3P -57.070278464 Ry :3DD002: 3D* -40.782140693 Ry :3D 002: 3D -39.995858866 Ry :4S 002: 4S -11.267908076 Ry :4PP002: 4P* -8.094148754 Ry :4P 002: 4P -7.380713190 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857663 0.000000 14883.099153 14888.956816 :RTO002: 2 114.697981 0.000000 226135.403561 226250.101542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4038029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005407 :DIS : CHARGE DISTANCE ( 0.0018898 for atom 1 spin 1) 0.0012153 :BIG check (qbig,qrms,qtot) 0.630D-03 0.983D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37725 DISTAN 0.0001157 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003645 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.9931 Expected 0.2604 Next 0.2252 All 0.9759 :INFO : Bounds 0.524D-01 0.200D+00 0.444D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.674 RED 0.993 PRED 0.260 NEXT 0.225 :INFO : DMIXM and Projections 0.524D-01 0.225D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.176D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.115D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.166 0.000 0.000 -47.166 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.166 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.166000000 partial forces ------- FeTe.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.22161 *10**21 V / m**2 V20 TOT/SRF= -0.19192 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11081 0.00000 0.00000 0.11081 0.00000 0.00000 0.00000 0.11081 0.00000 0.00000 0.11081 0.00000 0.00000 0.00000 -0.22161 0.00000 0.00000 -0.22161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.42657 *10**21 V / m**2 V20 TOT/SRF= -7.29762 0.01386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21328 0.00000 0.00000 4.21328 0.00000 0.00000 0.00000 4.21328 0.00000 0.00000 4.21328 0.00000 0.00000 0.00000 -8.42657 0.00000 0.00000 -8.42657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.330 0.000 0.000 817.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395906E-03 :DEN : DENSITY INTEGRALS = -12809.045784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22293 -0.48919 -0.73374 v5,v5c,v5x 0.12991 0.64131 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288216 -3.5288216 -3.5215920 -3.5215920 -3.5205911 :EIG00006: -3.5189910 -2.2574877 -2.2574624 -2.2562482 -2.2561590 :EIG00011: -2.2559957 -2.2559957 -2.2557513 -2.2557513 -2.2546393 :EIG00016: -2.2545974 -0.4890861 -0.3860691 0.0059894 0.1521986 :EIG00021: 0.1873644 0.1873644 0.2047622 0.2762895 0.2762895 :EIG00026: 0.2853300 0.3167143 0.3711156 0.3893144 0.3893144 :EIG00031: 0.4147431 0.4577627 0.5912653 0.5912653 0.6901907 :EIG00036: 0.7932895 0.7965928 0.8608540 0.8608540 0.8678313 :EIG00041: 1.1334053 1.1475823 1.1559582 1.3369734 1.3369734 :EIG00046: 1.3716779 1.4052877 1.4335869 1.4335869 1.4612236 :EIG00051: 1.5464846 1.5464846 1.6408689 1.6982210 1.7050283 :EIG00056: 1.7050283 1.7076155 1.7299235 1.7629405 1.8655730 :EIG00061: 1.9272693 1.9272693 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155763 0.210402 2.00000000 :BAN00023: 23 0.181255 0.225085 2.00000000 :BAN00024: 24 0.209392 0.291197 2.00000000 :BAN00025: 25 0.238809 0.291197 2.00000000 :BAN00026: 26 0.239407 0.322025 2.00000000 :BAN00027: 27 0.264712 0.329215 2.00000000 :BAN00028: 28 0.273062 0.371125 1.96200780 :BAN00029: 29 0.314290 0.400340 1.89084574 :BAN00030: 30 0.315293 0.413603 1.81869250 :BAN00031: 31 0.345844 0.471258 0.21282771 :BAN00032: 32 0.346410 0.484653 0.11562625 :BAN00033: 33 0.420418 0.591265 0.00000000 :BAN00034: 34 0.420535 0.591265 0.00000000 :BAN00035: 35 0.678232 0.857396 0.00000000 :BAN00036: 36 0.679566 0.877210 0.00000000 :BAN00037: 37 0.699368 0.914583 0.00000000 Energy to separate low and high energystates: -0.04401 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2572 0.0328 2.1656 4.3545 0.0000 1.3554 1.1902 1.3002 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1820 6.1974 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.346973 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7570 9.9767 0.0152 0.6059 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1492 1.7425 0.1772 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.526171 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090949877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421156472 Ry :2S 001: 2S -59.345753986 Ry :2PP001: 2P* -51.047857139 Ry :2P 001: 2P -50.130444880 Ry :3S 001: 3S -6.017264626 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.576 0.000 0.000 -863.576 :1S 002: 1S -2322.267866963 Ry :2S 002: 2S -355.324137150 Ry :2PP002: 2P* -332.849278883 Ry :2P 002: 2P -312.674340479 Ry :3S 002: 3S -70.068428311 Ry :3PP002: 3P* -60.830567529 Ry :3P 002: 3P -57.070261344 Ry :3DD002: 3D* -40.782123656 Ry :3D 002: 3D -39.995841815 Ry :4S 002: 4S -11.267894472 Ry :4PP002: 4P* -8.094135708 Ry :4P 002: 4P -7.380700557 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857944 0.000000 14883.098582 14888.956526 :RTO002: 2 114.698488 0.000000 226135.401923 226250.100411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4039730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005833 :DIS : CHARGE DISTANCE ( 0.0021686 for atom 1 spin 1) 0.0013760 :BIG check (qbig,qrms,qtot) 0.723D-03 0.112D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37688 DISTAN 0.0001156 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0004188 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.0767 Expected 0.2252 Next 0.1782 All 1.1455 :INFO : Bounds 0.457D-01 0.200D+00 0.561D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.734 RED 1.077 PRED 0.225 NEXT 0.178 :INFO : DMIXM and Projections 0.457D-01 0.178D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.156D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.949D-03 |PRATT|= 0.115D-02 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.246 0.000 0.000 -46.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.246000000 partial forces ------- FeTe.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.22418 *10**21 V / m**2 V20 TOT/SRF= -0.19415 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11209 0.00000 0.00000 0.11209 0.00000 0.00000 0.00000 0.11209 0.00000 0.00000 0.11209 0.00000 0.00000 0.00000 -0.22418 0.00000 0.00000 -0.22418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.42724 *10**21 V / m**2 V20 TOT/SRF= -7.29821 0.01387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21362 0.00000 0.00000 4.21362 0.00000 0.00000 0.00000 4.21362 0.00000 0.00000 4.21362 0.00000 0.00000 0.00000 -8.42724 0.00000 0.00000 -8.42724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.092 0.000 0.000 818.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395236E-03 :DEN : DENSITY INTEGRALS = -12809.044856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48923 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22296 -0.48923 -0.73373 v5,v5c,v5x 0.12993 0.64133 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288601 -3.5288601 -3.5216307 -3.5216307 -3.5206097 :EIG00006: -3.5190096 -2.2574816 -2.2574563 -2.2562421 -2.2561528 :EIG00011: -2.2559905 -2.2559905 -2.2557461 -2.2557461 -2.2546346 :EIG00016: -2.2545926 -0.4890869 -0.3860691 0.0059846 0.1521722 :EIG00021: 0.1873475 0.1873475 0.2047269 0.2762781 0.2762781 :EIG00026: 0.2853147 0.3166954 0.3710758 0.3893006 0.3893006 :EIG00031: 0.4147042 0.4577655 0.5912618 0.5912618 0.6901860 :EIG00036: 0.7932775 0.7965896 0.8608474 0.8608474 0.8678317 :EIG00041: 1.1334028 1.1475815 1.1559583 1.3369664 1.3369664 :EIG00046: 1.3716820 1.4052899 1.4335905 1.4335905 1.4612211 :EIG00051: 1.5464844 1.5464844 1.6408755 1.6982245 1.7050292 :EIG00056: 1.7050292 1.7076078 1.7299188 1.7629395 1.8655686 :EIG00061: 1.9272656 1.9272656 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210393 2.00000000 :BAN00023: 23 0.181247 0.225079 2.00000000 :BAN00024: 24 0.209386 0.291181 2.00000000 :BAN00025: 25 0.238784 0.291181 2.00000000 :BAN00026: 26 0.239383 0.322004 2.00000000 :BAN00027: 27 0.264684 0.329204 2.00000000 :BAN00028: 28 0.273040 0.371085 1.96197416 :BAN00029: 29 0.314261 0.400327 1.89102611 :BAN00030: 30 0.315261 0.413591 1.81868758 :BAN00031: 31 0.345820 0.471247 0.21272203 :BAN00032: 32 0.346385 0.484644 0.11559011 :BAN00033: 33 0.420396 0.591262 0.00000000 :BAN00034: 34 0.420513 0.591262 0.00000000 :BAN00035: 35 0.678229 0.857395 0.00000000 :BAN00036: 36 0.679563 0.877207 0.00000000 :BAN00037: 37 0.699360 0.914575 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86520 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2573 0.0328 2.1656 4.3545 0.0000 1.3554 1.1903 1.3002 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1819 6.1976 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.341721 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7569 9.9767 0.0152 0.6058 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1044 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1492 1.7424 0.1772 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.527635 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091644628 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421178216 Ry :2S 001: 2S -59.345783821 Ry :2PP001: 2P* -51.047885881 Ry :2P 001: 2P -50.130473718 Ry :3S 001: 3S -6.017297142 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.078 0.000 0.000 -864.078 :1S 002: 1S -2322.267860882 Ry :2S 002: 2S -355.324131400 Ry :2PP002: 2P* -332.849273076 Ry :2P 002: 2P -312.674334689 Ry :3S 002: 3S -70.068422828 Ry :3PP002: 3P* -60.830562036 Ry :3P 002: 3P -57.070255856 Ry :3DD002: 3D* -40.782118155 Ry :3D 002: 3D -39.995836317 Ry :4S 002: 4S -11.267888902 Ry :4PP002: 4P* -8.094130138 Ry :4P 002: 4P -7.380694986 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858072 0.000000 14883.098534 14888.956606 :RTO002: 2 114.698470 0.000000 226135.402006 226250.100475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4037683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005026 :DIS : CHARGE DISTANCE ( 0.0020125 for atom 1 spin 1) 0.0012576 :BIG check (qbig,qrms,qtot) 0.671D-03 0.104D-02 0.126D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37694 DISTAN 0.0001064 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003858 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9205 Expected 0.1782 Next 0.1838 All 0.9211 :INFO : Bounds 0.496D-01 0.200D+00 0.544D+00 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.792 RED 0.921 PRED 0.178 NEXT 0.184 :INFO : DMIXM and Projections 0.496D-01 0.184D+00 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.157D-03 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.115D-02 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.986 0.000 0.000 -45.986 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.986 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.986000000 partial forces ------- FeTe.scf0 -------- --------- :ITE650:650. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.23063 *10**21 V / m**2 V20 TOT/SRF= -0.19973 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11532 0.00000 0.00000 0.11532 0.00000 0.00000 0.00000 0.11532 0.00000 0.00000 0.11532 0.00000 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.43001 *10**21 V / m**2 V20 TOT/SRF= -7.30060 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21501 0.00000 0.00000 4.21501 0.00000 0.00000 0.00000 4.21501 0.00000 0.00000 4.21501 0.00000 0.00000 0.00000 -8.43001 0.00000 0.00000 -8.43001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.140 0.000 0.000 820.140 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394942E-03 :DEN : DENSITY INTEGRALS = -12809.044493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48929 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22301 -0.48929 -0.73372 v5,v5c,v5x 0.12996 0.64138 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289121 -3.5289121 -3.5216829 -3.5216829 -3.5206305 :EIG00006: -3.5190304 -2.2574707 -2.2574454 -2.2562311 -2.2561418 :EIG00011: -2.2559800 -2.2559800 -2.2557356 -2.2557356 -2.2546243 :EIG00016: -2.2545824 -0.4890890 -0.3860704 0.0059789 0.1521340 :EIG00021: 0.1873228 0.1873228 0.2046757 0.2762615 0.2762615 :EIG00026: 0.2852961 0.3166710 0.3710203 0.3892820 0.3892820 :EIG00031: 0.4146502 0.4577728 0.5912586 0.5912586 0.6901765 :EIG00036: 0.7932586 0.7965866 0.8608377 0.8608377 0.8678304 :EIG00041: 1.1334000 1.1475820 1.1559619 1.3369540 1.3369540 :EIG00046: 1.3716933 1.4052951 1.4335981 1.4335981 1.4612154 :EIG00051: 1.5464853 1.5464853 1.6408808 1.6982311 1.7050304 :EIG00056: 1.7050304 1.7075943 1.7299138 1.7629321 1.8655625 :EIG00061: 1.9272622 1.9272622 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155741 0.210383 2.00000000 :BAN00023: 23 0.181235 0.225070 2.00000000 :BAN00024: 24 0.209381 0.291158 2.00000000 :BAN00025: 25 0.238749 0.291158 2.00000000 :BAN00026: 26 0.239349 0.321977 2.00000000 :BAN00027: 27 0.264644 0.329191 2.00000000 :BAN00028: 28 0.273008 0.371030 1.96192559 :BAN00029: 29 0.314221 0.400309 1.89128583 :BAN00030: 30 0.315217 0.413573 1.81868381 :BAN00031: 31 0.345786 0.471233 0.21256462 :BAN00032: 32 0.346352 0.484634 0.11554014 :BAN00033: 33 0.420368 0.591259 0.00000000 :BAN00034: 34 0.420485 0.591259 0.00000000 :BAN00035: 35 0.678224 0.857394 0.00000000 :BAN00036: 36 0.679559 0.877204 0.00000000 :BAN00037: 37 0.699351 0.914564 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46538 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2576 0.0328 2.1656 4.3545 0.0000 1.3553 1.1905 1.3003 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1819 6.1978 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.333550 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7568 9.9767 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1492 1.7422 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.528980 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092524841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421180420 Ry :2S 001: 2S -59.345805904 Ry :2PP001: 2P* -51.047905214 Ry :2P 001: 2P -50.130493297 Ry :3S 001: 3S -6.017338952 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.571 0.000 0.000 -865.571 :1S 002: 1S -2322.267846078 Ry :2S 002: 2S -355.324117072 Ry :2PP002: 2P* -332.849258641 Ry :2P 002: 2P -312.674320285 Ry :3S 002: 3S -70.068409523 Ry :3PP002: 3P* -60.830548688 Ry :3P 002: 3P -57.070242555 Ry :3DD002: 3D* -40.782104725 Ry :3D 002: 3D -39.995822902 Ry :4S 002: 4S -11.267877353 Ry :4PP002: 4P* -8.094118741 Ry :4P 002: 4P -7.380683707 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858313 0.000000 14883.098246 14888.956559 :RTO002: 2 114.698534 0.000000 226135.401765 226250.100299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4034858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003917 :DIS : CHARGE DISTANCE ( 0.0018257 for atom 1 spin 1) 0.0011087 :BIG check (qbig,qrms,qtot) 0.609D-03 0.934D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37699 DISTAN 0.0000958 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003463 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.8991 Expected 0.1838 Next 0.2030 All 0.8977 :INFO : Bounds 0.553D-01 0.200D+00 0.493D+00 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.850 RED 0.899 PRED 0.184 NEXT 0.203 :INFO : DMIXM and Projections 0.553D-01 0.203D+00 :DIRP : |BROYD|= 0.435D-03 |PRATT|= 0.160D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.115D-02 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.431 0.000 0.000 -45.431 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.431 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.431000000 partial forces ------- FeTe.scf0 -------- --------- :ITE651:651. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.23388 *10**21 V / m**2 V20 TOT/SRF= -0.20254 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11694 0.00000 0.00000 0.11694 0.00000 0.00000 0.00000 0.11694 0.00000 0.00000 0.11694 0.00000 0.00000 0.00000 -0.23388 0.00000 0.00000 -0.23388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.44395 *10**21 V / m**2 V20 TOT/SRF= -7.31268 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22198 0.00000 0.00000 4.22198 0.00000 0.00000 0.00000 4.22198 0.00000 0.00000 4.22198 0.00000 0.00000 0.00000 -8.44395 0.00000 0.00000 -8.44395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.915 0.000 0.000 819.915 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393196E-03 :DEN : DENSITY INTEGRALS = -12809.042913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48932 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22304 -0.48932 -0.73372 v5,v5c,v5x 0.12996 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289478 -3.5289478 -3.5217189 -3.5217189 -3.5206405 :EIG00006: -3.5190405 -2.2574755 -2.2574502 -2.2562359 -2.2561466 :EIG00011: -2.2559835 -2.2559835 -2.2557391 -2.2557391 -2.2546273 :EIG00016: -2.2545854 -0.4890891 -0.3860703 0.0059748 0.1521130 :EIG00021: 0.1873126 0.1873126 0.2046468 0.2762543 0.2762543 :EIG00026: 0.2852872 0.3166612 0.3709841 0.3892716 0.3892716 :EIG00031: 0.4146156 0.4577715 0.5912533 0.5912533 0.6901768 :EIG00036: 0.7932518 0.7965849 0.8608326 0.8608326 0.8678345 :EIG00041: 1.1334000 1.1475803 1.1559585 1.3369529 1.3369529 :EIG00046: 1.3716906 1.4052929 1.4335971 1.4335971 1.4612158 :EIG00051: 1.5464837 1.5464837 1.6408929 1.6982326 1.7050315 :EIG00056: 1.7050315 1.7075926 1.7299072 1.7629406 1.8655605 :EIG00061: 1.9272580 1.9272580 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155733 0.210374 2.00000000 :BAN00023: 23 0.181230 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291147 2.00000000 :BAN00025: 25 0.238731 0.291147 2.00000000 :BAN00026: 26 0.239332 0.321965 2.00000000 :BAN00027: 27 0.264623 0.329183 2.00000000 :BAN00028: 28 0.272993 0.370993 1.96189814 :BAN00029: 29 0.314200 0.400300 1.89146973 :BAN00030: 30 0.315191 0.413565 1.81866421 :BAN00031: 31 0.345769 0.471223 0.21246154 :BAN00032: 32 0.346335 0.484626 0.11550638 :BAN00033: 33 0.420350 0.591253 0.00000000 :BAN00034: 34 0.420467 0.591253 0.00000000 :BAN00035: 35 0.678223 0.857391 0.00000000 :BAN00036: 36 0.679558 0.877201 0.00000000 :BAN00037: 37 0.699343 0.914561 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2577 0.0328 2.1656 4.3545 0.0000 1.3553 1.1906 1.3004 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1819 6.1979 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.326735 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7567 9.9767 0.0152 0.6058 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1492 1.7422 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.529489 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093239175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421188768 Ry :2S 001: 2S -59.345831070 Ry :2PP001: 2P* -51.047928276 Ry :2P 001: 2P -50.130516542 Ry :3S 001: 3S -6.017367492 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.368 0.000 0.000 -865.368 :1S 002: 1S -2322.267851423 Ry :2S 002: 2S -355.324122307 Ry :2PP002: 2P* -332.849263871 Ry :2P 002: 2P -312.674325516 Ry :3S 002: 3S -70.068414936 Ry :3PP002: 3P* -60.830554096 Ry :3P 002: 3P -57.070247962 Ry :3DD002: 3D* -40.782110109 Ry :3D 002: 3D -39.995828288 Ry :4S 002: 4S -11.267882024 Ry :4PP002: 4P* -8.094123293 Ry :4P 002: 4P -7.380688171 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858322 0.000000 14883.097921 14888.956243 :RTO002: 2 114.698683 0.000000 226135.402161 226250.100844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003558 :DIS : CHARGE DISTANCE ( 0.0016508 for atom 1 spin 1) 0.0010033 :BIG check (qbig,qrms,qtot) 0.550D-03 0.844D-03 0.100D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37712 DISTAN 0.0000880 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003114 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.9090 Expected 0.2030 Next 0.2200 All 0.8996 :INFO : Bounds 0.614D-01 0.200D+00 0.455D+00 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 4.905 RED 0.909 PRED 0.203 NEXT 0.220 :INFO : DMIXM and Projections 0.614D-01 0.220D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.165D-03 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.296D-02 |PRATT|= 0.115D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.453 0.000 0.000 -45.453 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.453 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.453000000 partial forces ------- FeTe.scf0 -------- --------- :ITE652:652. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.24245 *10**21 V / m**2 V20 TOT/SRF= -0.20997 0.01009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12123 0.00000 0.00000 0.12123 0.00000 0.00000 0.00000 0.12123 0.00000 0.00000 0.12123 0.00000 0.00000 0.00000 -0.24245 0.00000 0.00000 -0.24245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.47971 *10**21 V / m**2 V20 TOT/SRF= -7.34364 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23985 0.00000 0.00000 4.23985 0.00000 0.00000 0.00000 4.23985 0.00000 0.00000 4.23985 0.00000 0.00000 0.00000 -8.47971 0.00000 0.00000 -8.47971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.164 0.000 0.000 819.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388997E-03 :DEN : DENSITY INTEGRALS = -12809.038264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48938 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48938 -0.73372 v5,v5c,v5x 0.12996 0.64141 -0.51145 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71254 -0.70154 v5,v5c,v5x 0.01099 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290414 -3.5290414 -3.5218131 -3.5218131 -3.5206686 :EIG00006: -3.5190687 -2.2574910 -2.2574657 -2.2562514 -2.2561621 :EIG00011: -2.2559954 -2.2559954 -2.2557509 -2.2557509 -2.2546380 :EIG00016: -2.2545961 -0.4890899 -0.3860705 0.0059642 0.1520589 :EIG00021: 0.1872855 0.1872855 0.2045724 0.2762348 0.2762348 :EIG00026: 0.2852625 0.3166345 0.3708901 0.3892439 0.3892439 :EIG00031: 0.4145255 0.4577666 0.5912381 0.5912381 0.6901774 :EIG00036: 0.7932332 0.7965795 0.8608197 0.8608197 0.8678442 :EIG00041: 1.1333988 1.1475755 1.1559493 1.3369508 1.3369508 :EIG00046: 1.3716828 1.4052865 1.4335937 1.4335937 1.4612171 :EIG00051: 1.5464784 1.5464784 1.6409214 1.6982354 1.7050340 :EIG00056: 1.7050340 1.7075881 1.7298898 1.7629610 1.8655552 :EIG00061: 1.9272470 1.9272470 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155712 0.210349 2.00000000 :BAN00023: 23 0.181216 0.225056 2.00000000 :BAN00024: 24 0.209358 0.291121 2.00000000 :BAN00025: 25 0.238685 0.291121 2.00000000 :BAN00026: 26 0.239286 0.321932 2.00000000 :BAN00027: 27 0.264569 0.329160 2.00000000 :BAN00028: 28 0.272954 0.370899 1.96182852 :BAN00029: 29 0.314145 0.400276 1.89194167 :BAN00030: 30 0.315125 0.413543 1.81861191 :BAN00031: 31 0.345722 0.471197 0.21219968 :BAN00032: 32 0.346288 0.484603 0.11541822 :BAN00033: 33 0.420302 0.591238 0.00000000 :BAN00034: 34 0.420420 0.591238 0.00000000 :BAN00035: 35 0.678218 0.857383 0.00000000 :BAN00036: 36 0.679553 0.877193 0.00000000 :BAN00037: 37 0.699320 0.914553 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2581 0.0328 2.1656 4.3545 0.0000 1.3553 1.1909 1.3005 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1819 6.1983 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.309190 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9767 0.0152 0.6058 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1492 1.7421 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.530897 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095179740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421209351 Ry :2S 001: 2S -59.345897447 Ry :2PP001: 2P* -51.047988951 Ry :2P 001: 2P -50.130577714 Ry :3S 001: 3S -6.017442987 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.749 0.000 0.000 -864.749 :1S 002: 1S -2322.267874472 Ry :2S 002: 2S -355.324144007 Ry :2PP002: 2P* -332.849285783 Ry :2P 002: 2P -312.674347361 Ry :3S 002: 3S -70.068435018 Ry :3PP002: 3P* -60.830574257 Ry :3P 002: 3P -57.070268027 Ry :3DD002: 3D* -40.782130376 Ry :3D 002: 3D -39.995848525 Ry :4S 002: 4S -11.267897665 Ry :4PP002: 4P* -8.094138508 Ry :4P 002: 4P -7.380703060 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858330 0.000000 14883.097173 14888.955503 :RTO002: 2 114.699101 0.000000 226135.403399 226250.102500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002657 :DIS : CHARGE DISTANCE ( 0.0011835 for atom 1 spin 1) 0.0007246 :BIG check (qbig,qrms,qtot) 0.394D-03 0.606D-03 0.725D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37744 DISTAN 0.0000766 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002193 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.7915 Expected 0.2200 Next 0.2933 All 0.7083 :INFO : Bounds 0.868D-01 0.200D+00 0.341D+00 0.868D-01 :DIRM : MEMORY 8/8 RESCALE 4.916 RED 0.792 PRED 0.220 NEXT 0.293 :INFO : DMIXM and Projections 0.868D-01 0.293D+00 :DIRP : |BROYD|= 0.378D-03 |PRATT|= 0.203D-03 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.115D-02 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273302 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.585 0.000 0.000 -45.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.585000000 partial forces ------- FeTe.scf0 -------- --------- :ITE653:653. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.24683 *10**21 V / m**2 V20 TOT/SRF= -0.21376 0.01009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12341 0.00000 0.00000 0.12341 0.00000 0.00000 0.00000 0.12341 0.00000 0.00000 0.12341 0.00000 0.00000 0.00000 -0.24683 0.00000 0.00000 -0.24683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.49107 *10**21 V / m**2 V20 TOT/SRF= -7.35348 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24553 0.00000 0.00000 4.24553 0.00000 0.00000 0.00000 4.24553 0.00000 0.00000 4.24553 0.00000 0.00000 0.00000 -8.49107 0.00000 0.00000 -8.49107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.150 0.000 0.000 818.150 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388316E-03 :DEN : DENSITY INTEGRALS = -12809.035120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48940 -0.73372 v5,v5c,v5x 0.12995 0.64140 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71254 -0.70155 v5,v5c,v5x 0.01099 0.71254 -0.70155 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290816 -3.5290816 -3.5218536 -3.5218536 -3.5206845 :EIG00006: -3.5190847 -2.2575031 -2.2574778 -2.2562635 -2.2561742 :EIG00011: -2.2560063 -2.2560063 -2.2557619 -2.2557619 -2.2546488 :EIG00016: -2.2546068 -0.4890907 -0.3860714 0.0059598 0.1520384 :EIG00021: 0.1872739 0.1872739 0.2045436 0.2762259 0.2762259 :EIG00026: 0.2852494 0.3166207 0.3708514 0.3892313 0.3892313 :EIG00031: 0.4144882 0.4577600 0.5912287 0.5912287 0.6901776 :EIG00036: 0.7932241 0.7965755 0.8608153 0.8608153 0.8678465 :EIG00041: 1.1333952 1.1475716 1.1559438 1.3369517 1.3369517 :EIG00046: 1.3716774 1.4052823 1.4335900 1.4335900 1.4612195 :EIG00051: 1.5464733 1.5464733 1.6409247 1.6982328 1.7050336 :EIG00056: 1.7050336 1.7075867 1.7298816 1.7629646 1.8655524 :EIG00061: 1.9272427 1.9272427 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155703 0.210336 2.00000000 :BAN00023: 23 0.181209 0.225051 2.00000000 :BAN00024: 24 0.209348 0.291109 2.00000000 :BAN00025: 25 0.238665 0.291109 2.00000000 :BAN00026: 26 0.239267 0.321916 2.00000000 :BAN00027: 27 0.264549 0.329147 2.00000000 :BAN00028: 28 0.272938 0.370861 1.96180299 :BAN00029: 29 0.314121 0.400265 1.89212295 :BAN00030: 30 0.315098 0.413534 1.81858682 :BAN00031: 31 0.345701 0.471183 0.21210614 :BAN00032: 32 0.346267 0.484590 0.11538109 :BAN00033: 33 0.420280 0.591229 0.00000000 :BAN00034: 34 0.420397 0.591229 0.00000000 :BAN00035: 35 0.678213 0.857377 0.00000000 :BAN00036: 36 0.679548 0.877188 0.00000000 :BAN00037: 37 0.699310 0.914549 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2582 0.0328 2.1656 4.3545 0.0000 1.3553 1.1910 1.3006 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4580 0.1819 6.1984 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.302758 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7566 9.9767 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1491 1.7420 0.1771 0.0544 0.2597 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.531773 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096147084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421217264 Ry :2S 001: 2S -59.345928488 Ry :2PP001: 2P* -51.048017199 Ry :2P 001: 2P -50.130606205 Ry :3S 001: 3S -6.017477079 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.055 0.000 0.000 -864.055 :1S 002: 1S -2322.267905105 Ry :2S 002: 2S -355.324171515 Ry :2PP002: 2P* -332.849313919 Ry :2P 002: 2P -312.674375309 Ry :3S 002: 3S -70.068456740 Ry :3PP002: 3P* -60.830596232 Ry :3P 002: 3P -57.070289734 Ry :3DD002: 3D* -40.782152810 Ry :3D 002: 3D -39.995870867 Ry :4S 002: 4S -11.267911427 Ry :4PP002: 4P* -8.094151831 Ry :4P 002: 4P -7.380716018 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858274 0.000000 14883.097202 14888.955476 :RTO002: 2 114.699242 0.000000 226135.404356 226250.103598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4027269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002318 :DIS : CHARGE DISTANCE ( 0.0009595 for atom 1 spin 1) 0.0005957 :BIG check (qbig,qrms,qtot) 0.320D-03 0.494D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37749 DISTAN 0.0000709 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001780 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 0.8707 Expected 0.2933 Next 0.1193 All 0.8152 :INFO : Bounds 0.106D+00 0.200D+00 0.838D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.892 RED 0.871 PRED 0.293 NEXT 0.119 :INFO : DMIXM and Projections 0.106D+00 0.119D+00 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.230D-03 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.365D-02 |PRATT|= 0.115D-02 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.905 0.000 0.000 -45.905 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.905 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.905000000 partial forces ------- FeTe.scf0 -------- --------- :ITE654:654. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.26551 *10**21 V / m**2 V20 TOT/SRF= -0.22994 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13276 0.00000 0.00000 0.13276 0.00000 0.00000 0.00000 0.13276 0.00000 0.00000 0.13276 0.00000 0.00000 0.00000 -0.26551 0.00000 0.00000 -0.26551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.47586 *10**21 V / m**2 V20 TOT/SRF= -7.34031 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23793 0.00000 0.00000 4.23793 0.00000 0.00000 0.00000 4.23793 0.00000 0.00000 4.23793 0.00000 0.00000 0.00000 -8.47586 0.00000 0.00000 -8.47586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.703 0.000 0.000 814.703 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395706E-03 :DEN : DENSITY INTEGRALS = -12809.023546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48942 -0.73371 v5,v5c,v5x 0.12994 0.64136 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71256 -0.70154 v5,v5c,v5x 0.01103 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291937 -3.5291937 -3.5219667 -3.5219667 -3.5207567 :EIG00006: -3.5191570 -2.2575369 -2.2575115 -2.2562975 -2.2562082 :EIG00011: -2.2560427 -2.2560427 -2.2557982 -2.2557982 -2.2546883 :EIG00016: -2.2546463 -0.4890981 -0.3860798 0.0059472 0.1519832 :EIG00021: 0.1872288 0.1872288 0.2044666 0.2761902 0.2761902 :EIG00026: 0.2851926 0.3165573 0.3707477 0.3891877 0.3891877 :EIG00031: 0.4143852 0.4577298 0.5911941 0.5911941 0.6901645 :EIG00036: 0.7931799 0.7965548 0.8608046 0.8608046 0.8678340 :EIG00041: 1.1333646 1.1475542 1.1559318 1.3369488 1.3369488 :EIG00046: 1.3716717 1.4052754 1.4335808 1.4335808 1.4612290 :EIG00051: 1.5464487 1.5464487 1.6408676 1.6982116 1.7050248 :EIG00056: 1.7050248 1.7075709 1.7298621 1.7629179 1.8655374 :EIG00061: 1.9272366 1.9272366 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155678 0.210294 2.00000000 :BAN00023: 23 0.181180 0.225029 2.00000000 :BAN00024: 24 0.209310 0.291063 2.00000000 :BAN00025: 25 0.238602 0.291063 2.00000000 :BAN00026: 26 0.239205 0.321850 2.00000000 :BAN00027: 27 0.264488 0.329093 2.00000000 :BAN00028: 28 0.272882 0.370757 1.96174191 :BAN00029: 29 0.314046 0.400227 1.89251330 :BAN00030: 30 0.315017 0.413502 1.81853585 :BAN00031: 31 0.345626 0.471135 0.21192779 :BAN00032: 32 0.346193 0.484546 0.11528014 :BAN00033: 33 0.420207 0.591194 0.00000000 :BAN00034: 34 0.420325 0.591194 0.00000000 :BAN00035: 35 0.678177 0.857352 0.00000000 :BAN00036: 36 0.679512 0.877163 0.00000000 :BAN00037: 37 0.699282 0.914526 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2587 0.0328 2.1656 4.3545 0.0000 1.3553 1.1912 1.3007 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1288 0.4579 0.1818 6.1989 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.291962 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7565 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4419 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1491 1.7419 0.1771 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.536924 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099257410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421227665 Ry :2S 001: 2S -59.346011336 Ry :2PP001: 2P* -51.048091405 Ry :2P 001: 2P -50.130681168 Ry :3S 001: 3S -6.017581093 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.174 0.000 0.000 -862.174 :1S 002: 1S -2322.268055950 Ry :2S 002: 2S -355.324302777 Ry :2PP002: 2P* -332.849449261 Ry :2P 002: 2P -312.674509431 Ry :3S 002: 3S -70.068549475 Ry :3PP002: 3P* -60.830690633 Ry :3P 002: 3P -57.070382395 Ry :3DD002: 3D* -40.782250327 Ry :3D 002: 3D -39.995967785 Ry :4S 002: 4S -11.267957501 Ry :4PP002: 4P* -8.094195942 Ry :4P 002: 4P -7.380758417 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858136 0.000000 14883.099517 14888.957653 :RTO002: 2 114.699105 0.000000 226135.407615 226250.106720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000940 :DIS : CHARGE DISTANCE ( 0.0003161 for atom 1 spin 1) 0.0002051 :BIG check (qbig,qrms,qtot) 0.105D-03 0.165D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37693 DISTAN 0.0000198 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000681 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.556D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.3348 Expected 0.1193 Next 0.3190 All 0.3779 :INFO : Bounds 0.213D+00 0.200D+00 0.314D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.561 RED 0.335 PRED 0.119 NEXT 0.319 :INFO : DMIXM and Projections 0.200D+00 0.319D+00 :DIRP : |BROYD|= 0.539D-03 |PRATT|= 0.137D-03 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.182D-02 |PRATT|= 0.819D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273433 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.471 0.000 0.000 -47.471 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.471 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.471000000 partial forces ------- FeTe.scf0 -------- --------- :ITE655:655. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27235 *10**21 V / m**2 V20 TOT/SRF= -0.23586 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13618 0.00000 0.00000 0.13618 0.00000 0.00000 0.00000 0.13618 0.00000 0.00000 0.13618 0.00000 0.00000 0.00000 -0.27235 0.00000 0.00000 -0.27235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.48885 *10**21 V / m**2 V20 TOT/SRF= -7.35156 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24443 0.00000 0.00000 4.24443 0.00000 0.00000 0.00000 4.24443 0.00000 0.00000 4.24443 0.00000 0.00000 0.00000 -8.48885 0.00000 0.00000 -8.48885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.803 0.000 0.000 813.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395267E-03 :DEN : DENSITY INTEGRALS = -12809.020404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48947 -0.73371 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292667 -3.5292667 -3.5220310 -3.5220310 -3.5207895 :EIG00006: -3.5191879 -2.2575397 -2.2575144 -2.2563004 -2.2562112 :EIG00011: -2.2560450 -2.2560450 -2.2558005 -2.2558005 -2.2546910 :EIG00016: -2.2546490 -0.4890984 -0.3860792 0.0059380 0.1519416 :EIG00021: 0.1872032 0.1872032 0.2044100 0.2761720 0.2761720 :EIG00026: 0.2851656 0.3165273 0.3706769 0.3891631 0.3891631 :EIG00031: 0.4143164 0.4577229 0.5911812 0.5911812 0.6901614 :EIG00036: 0.7931604 0.7965476 0.8607947 0.8607947 0.8678375 :EIG00041: 1.1333574 1.1475478 1.1559254 1.3369451 1.3369451 :EIG00046: 1.3716693 1.4052736 1.4335800 1.4335800 1.4612323 :EIG00051: 1.5464418 1.5464418 1.6408689 1.6982109 1.7050252 :EIG00056: 1.7050252 1.7075647 1.7298500 1.7629160 1.8655303 :EIG00061: 1.9272297 1.9272297 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155661 0.210272 2.00000000 :BAN00023: 23 0.181167 0.225020 2.00000000 :BAN00024: 24 0.209294 0.291038 2.00000000 :BAN00025: 25 0.238562 0.291038 2.00000000 :BAN00026: 26 0.239166 0.321816 2.00000000 :BAN00027: 27 0.264444 0.329069 2.00000000 :BAN00028: 28 0.272847 0.370686 1.96169230 :BAN00029: 29 0.313999 0.400205 1.89283056 :BAN00030: 30 0.314963 0.413483 1.81850577 :BAN00031: 31 0.345584 0.471111 0.21175783 :BAN00032: 32 0.346150 0.484526 0.11521355 :BAN00033: 33 0.420165 0.591181 0.00000000 :BAN00034: 34 0.420284 0.591181 0.00000000 :BAN00035: 35 0.678166 0.857343 0.00000000 :BAN00036: 36 0.679502 0.877154 0.00000000 :BAN00037: 37 0.699265 0.914516 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1656 4.3545 0.0000 1.3553 1.1914 1.3008 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1287 0.4579 0.1818 6.1992 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.282237 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1491 1.7418 0.1770 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.539283 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100683409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8608829775 = 26.1719720174 sum_i Sigma_oo(i)*n(i)/2= 81.9008389466 *n/2= 81.9351962087 :EORB -0.745910352414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421266794 Ry :2S 001: 2S -59.346075125 Ry :2PP001: 2P* -51.048152296 Ry :2P 001: 2P -50.130742308 Ry :3S 001: 3S -6.017643455 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.619 0.000 0.000 -861.619 :1S 002: 1S -2322.268061476 Ry :2S 002: 2S -355.324308034 Ry :2PP002: 2P* -332.849454514 Ry :2P 002: 2P -312.674514681 Ry :3S 002: 3S -70.068554838 Ry :3PP002: 3P* -60.830696001 Ry :3P 002: 3P -57.070387737 Ry :3DD002: 3D* -40.782255672 Ry :3D 002: 3D -39.995973126 Ry :4S 002: 4S -11.267960975 Ry :4PP002: 4P* -8.094199276 Ry :4P 002: 4P -7.380761641 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858164 0.000000 14883.099815 14888.957979 :RTO002: 2 114.699013 0.000000 226135.407674 226250.106687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0018960 for atom 1 spin 1) 0.0009620 :BIG check (qbig,qrms,qtot) 0.632D-03 0.948D-03 0.962D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37693 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003276 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.577D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 3.6258 Expected 0.3190 Next 0.0613 All 4.7504 :INFO : Bounds 0.100D+00 0.200D+00 0.163D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.772 RED 3.626 PRED 0.319 NEXT 0.061 :INFO : DMIXM and Projections 0.100D+00 0.613D-01 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.126D-03 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.380D-03 |PRATT|= 0.195D-02 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.816 0.000 0.000 -47.816 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.816 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.816000000 partial forces ------- FeTe.scf0 -------- --------- :ITE656:656. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27515 *10**21 V / m**2 V20 TOT/SRF= -0.23829 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13757 0.00000 0.00000 0.13757 0.00000 0.00000 0.00000 0.13757 0.00000 0.00000 0.13757 0.00000 0.00000 0.00000 -0.27515 0.00000 0.00000 -0.27515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.48868 *10**21 V / m**2 V20 TOT/SRF= -7.35141 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24434 0.00000 0.00000 4.24434 0.00000 0.00000 0.00000 4.24434 0.00000 0.00000 4.24434 0.00000 0.00000 0.00000 -8.48868 0.00000 0.00000 -8.48868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.499 0.000 0.000 814.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395779E-03 :DEN : DENSITY INTEGRALS = -12809.020527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48947 -0.73371 v5,v5c,v5x 0.12995 0.64138 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292609 -3.5292609 -3.5220250 -3.5220250 -3.5207791 :EIG00006: -3.5191775 -2.2575436 -2.2575182 -2.2563043 -2.2562150 :EIG00011: -2.2560483 -2.2560483 -2.2558038 -2.2558038 -2.2546940 :EIG00016: -2.2546521 -0.4891003 -0.3860816 0.0059395 0.1519432 :EIG00021: 0.1872053 0.1872053 0.2044122 0.2761730 0.2761730 :EIG00026: 0.2851711 0.3165326 0.3706808 0.3891662 0.3891662 :EIG00031: 0.4143206 0.4577248 0.5911827 0.5911827 0.6901591 :EIG00036: 0.7931596 0.7965493 0.8607950 0.8607950 0.8678353 :EIG00041: 1.1333581 1.1475494 1.1559280 1.3369439 1.3369439 :EIG00046: 1.3716721 1.4052743 1.4335807 1.4335807 1.4612300 :EIG00051: 1.5464426 1.5464426 1.6408659 1.6982114 1.7050247 :EIG00056: 1.7050247 1.7075629 1.7298515 1.7629118 1.8655308 :EIG00061: 1.9272317 1.9272317 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155662 0.210275 2.00000000 :BAN00023: 23 0.181168 0.225019 2.00000000 :BAN00024: 24 0.209296 0.291040 2.00000000 :BAN00025: 25 0.238566 0.291040 2.00000000 :BAN00026: 26 0.239170 0.321822 2.00000000 :BAN00027: 27 0.264447 0.329074 2.00000000 :BAN00028: 28 0.272850 0.370690 1.96169469 :BAN00029: 29 0.314004 0.400208 1.89283075 :BAN00030: 30 0.314967 0.413485 1.81850407 :BAN00031: 31 0.345589 0.471114 0.21175262 :BAN00032: 32 0.346156 0.484528 0.11521787 :BAN00033: 33 0.420171 0.591183 0.00000000 :BAN00034: 34 0.420290 0.591183 0.00000000 :BAN00035: 35 0.678167 0.857344 0.00000000 :BAN00036: 36 0.679503 0.877154 0.00000000 :BAN00037: 37 0.699267 0.914515 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2573 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3020 2.4028 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1975 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.198599 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7427 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.417866 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.097683243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421222220 Ry :2S 001: 2S -59.346045638 Ry :2PP001: 2P* -51.048120706 Ry :2P 001: 2P -50.130710909 Ry :3S 001: 3S -6.017635456 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.170 0.000 0.000 -862.170 :1S 002: 1S -2322.268076487 Ry :2S 002: 2S -355.324320686 Ry :2PP002: 2P* -332.849467658 Ry :2P 002: 2P -312.674527678 Ry :3S 002: 3S -70.068563130 Ry :3PP002: 3P* -60.830704479 Ry :3P 002: 3P -57.070396034 Ry :3DD002: 3D* -40.782264492 Ry :3D 002: 3D -39.995981882 Ry :4S 002: 4S -11.267965187 Ry :4PP002: 4P* -8.094203345 Ry :4P 002: 4P -7.380765580 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858731 0.000000 14883.099487 14888.958218 :RTO002: 2 114.714179 0.000000 226135.408050 226250.122229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008498 :DIS : CHARGE DISTANCE ( 0.0020856 for atom 1 spin 1) 0.0014677 :BIG check (qbig,qrms,qtot) 0.695D-03 0.113D-02 0.147D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005057 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.577D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 3.4571 Expected 0.0613 Next 0.0400 All 1.5691 :INFO : Bounds 0.637D-01 0.200D+00 0.250D+01 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 5.769 RED 3.457 PRED 0.061 NEXT 0.040 :INFO : DMIXM and Projections 0.637D-01 0.400D-01 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.371D-03 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.369D-03 |PRATT|= 0.195D-02 ANGLE= 81.7 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.671 0.000 0.000 -47.671 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.671 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.671000000 partial forces ------- FeTe.scf0 -------- --------- :ITE657:657. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27267 *10**21 V / m**2 V20 TOT/SRF= -0.23614 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13633 0.00000 0.00000 0.13633 0.00000 0.00000 0.00000 0.13633 0.00000 0.00000 0.13633 0.00000 0.00000 0.00000 -0.27267 0.00000 0.00000 -0.27267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.48895 *10**21 V / m**2 V20 TOT/SRF= -7.35165 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24448 0.00000 0.00000 4.24448 0.00000 0.00000 0.00000 4.24448 0.00000 0.00000 4.24448 0.00000 0.00000 0.00000 -8.48895 0.00000 0.00000 -8.48895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.089 0.000 0.000 814.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395038E-03 :DEN : DENSITY INTEGRALS = -12809.020143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48946 -0.73371 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292588 -3.5292588 -3.5220230 -3.5220230 -3.5207809 :EIG00006: -3.5191793 -2.2575447 -2.2575193 -2.2563053 -2.2562161 :EIG00011: -2.2560496 -2.2560496 -2.2558051 -2.2558051 -2.2546953 :EIG00016: -2.2546533 -0.4890994 -0.3860806 0.0059396 0.1519460 :EIG00021: 0.1872069 0.1872069 0.2044157 0.2761743 0.2761743 :EIG00026: 0.2851708 0.3165329 0.3706840 0.3891668 0.3891668 :EIG00031: 0.4143235 0.4577241 0.5911825 0.5911825 0.6901615 :EIG00036: 0.7931626 0.7965490 0.8607959 0.8607959 0.8678367 :EIG00041: 1.1333589 1.1475493 1.1559264 1.3369457 1.3369457 :EIG00046: 1.3716691 1.4052729 1.4335795 1.4335795 1.4612307 :EIG00051: 1.5464429 1.5464429 1.6408713 1.6982113 1.7050250 :EIG00056: 1.7050250 1.7075652 1.7298511 1.7629180 1.8655317 :EIG00061: 1.9272308 1.9272308 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155663 0.210275 2.00000000 :BAN00023: 23 0.181169 0.225021 2.00000000 :BAN00024: 24 0.209296 0.291041 2.00000000 :BAN00025: 25 0.238568 0.291041 2.00000000 :BAN00026: 26 0.239171 0.321822 2.00000000 :BAN00027: 27 0.264450 0.329073 2.00000000 :BAN00028: 28 0.272852 0.370693 1.96169809 :BAN00029: 29 0.314006 0.400208 1.89281453 :BAN00030: 30 0.314970 0.413486 1.81850701 :BAN00031: 31 0.345590 0.471115 0.21176861 :BAN00032: 32 0.346157 0.484528 0.11522141 :BAN00033: 33 0.420171 0.591182 0.00000000 :BAN00034: 34 0.420290 0.591182 0.00000000 :BAN00035: 35 0.678168 0.857345 0.00000000 :BAN00036: 36 0.679504 0.877155 0.00000000 :BAN00037: 37 0.699267 0.914517 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2573 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3020 2.4028 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1975 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.199678 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7427 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.417995 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.097660409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421242545 Ry :2S 001: 2S -59.346057264 Ry :2PP001: 2P* -51.048133510 Ry :2P 001: 2P -50.130723606 Ry :3S 001: 3S -6.017634995 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.796 0.000 0.000 -861.796 :1S 002: 1S -2322.268078044 Ry :2S 002: 2S -355.324322491 Ry :2PP002: 2P* -332.849469432 Ry :2P 002: 2P -312.674529463 Ry :3S 002: 3S -70.068565016 Ry :3PP002: 3P* -60.830706360 Ry :3P 002: 3P -57.070397917 Ry :3DD002: 3D* -40.782266379 Ry :3D 002: 3D -39.995983770 Ry :4S 002: 4S -11.267966708 Ry :4PP002: 4P* -8.094204801 Ry :4P 002: 4P -7.380766988 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858696 0.000000 14883.099547 14888.958242 :RTO002: 2 114.714154 0.000000 226135.408300 226250.122454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008529 :DIS : CHARGE DISTANCE ( 0.0020629 for atom 1 spin 1) 0.0014579 :BIG check (qbig,qrms,qtot) 0.688D-03 0.112D-02 0.146D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37697 DISTAN 0.0001613 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005042 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9957 Expected 0.0400 Next 0.0364 All 0.9968 :INFO : Bounds 0.639D-01 0.200D+00 0.274D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 5.720 RED 0.996 PRED 0.040 NEXT 0.036 :INFO : DMIXM and Projections 0.639D-01 0.364D-01 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.367D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.195D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.707 0.000 0.000 -47.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.707000000 partial forces ------- FeTe.scf0 -------- --------- :ITE658:658. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27646 *10**21 V / m**2 V20 TOT/SRF= -0.23942 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13823 0.00000 0.00000 0.13823 0.00000 0.00000 0.00000 0.13823 0.00000 0.00000 0.13823 0.00000 0.00000 0.00000 -0.27646 0.00000 0.00000 -0.27646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.49032 *10**21 V / m**2 V20 TOT/SRF= -7.35284 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24516 0.00000 0.00000 4.24516 0.00000 0.00000 0.00000 4.24516 0.00000 0.00000 4.24516 0.00000 0.00000 0.00000 -8.49032 0.00000 0.00000 -8.49032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.799 0.000 0.000 814.799 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395960E-03 :DEN : DENSITY INTEGRALS = -12809.021091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48947 -0.73371 v5,v5c,v5x 0.12995 0.64138 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292593 -3.5292593 -3.5220235 -3.5220235 -3.5207751 :EIG00006: -3.5191735 -2.2575429 -2.2575175 -2.2563037 -2.2562144 :EIG00011: -2.2560471 -2.2560471 -2.2558027 -2.2558027 -2.2546927 :EIG00016: -2.2546507 -0.4891006 -0.3860819 0.0059397 0.1519428 :EIG00021: 0.1872058 0.1872058 0.2044121 0.2761733 0.2761733 :EIG00026: 0.2851733 0.3165348 0.3706813 0.3891672 0.3891672 :EIG00031: 0.4143214 0.4577257 0.5911837 0.5911837 0.6901582 :EIG00036: 0.7931591 0.7965502 0.8607946 0.8607946 0.8678350 :EIG00041: 1.1333586 1.1475499 1.1559291 1.3369431 1.3369431 :EIG00046: 1.3716737 1.4052752 1.4335814 1.4335814 1.4612295 :EIG00051: 1.5464430 1.5464430 1.6408644 1.6982119 1.7050247 :EIG00056: 1.7050247 1.7075622 1.7298522 1.7629098 1.8655309 :EIG00061: 1.9272324 1.9272324 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155663 0.210276 2.00000000 :BAN00023: 23 0.181168 0.225019 2.00000000 :BAN00024: 24 0.209297 0.291040 2.00000000 :BAN00025: 25 0.238567 0.291040 2.00000000 :BAN00026: 26 0.239171 0.321824 2.00000000 :BAN00027: 27 0.264447 0.329076 2.00000000 :BAN00028: 28 0.272851 0.370691 1.96169459 :BAN00029: 29 0.314005 0.400208 1.89283642 :BAN00030: 30 0.314968 0.413485 1.81850334 :BAN00031: 31 0.345591 0.471115 0.21174691 :BAN00032: 32 0.346157 0.484529 0.11521874 :BAN00033: 33 0.420173 0.591184 0.00000000 :BAN00034: 34 0.420292 0.591184 0.00000000 :BAN00035: 35 0.678167 0.857345 0.00000000 :BAN00036: 36 0.679503 0.877155 0.00000000 :BAN00037: 37 0.699268 0.914515 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2573 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3020 2.4027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1975 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.197932 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7427 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.417556 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.097622990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421201900 Ry :2S 001: 2S -59.346032560 Ry :2PP001: 2P* -51.048106636 Ry :2P 001: 2P -50.130696929 Ry :3S 001: 3S -6.017632793 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.422 0.000 0.000 -862.422 :1S 002: 1S -2322.268072690 Ry :2S 002: 2S -355.324317135 Ry :2PP002: 2P* -332.849464040 Ry :2P 002: 2P -312.674524080 Ry :3S 002: 3S -70.068560418 Ry :3PP002: 3P* -60.830701730 Ry :3P 002: 3P -57.070393326 Ry :3DD002: 3D* -40.782261665 Ry :3D 002: 3D -39.995979068 Ry :4S 002: 4S -11.267963797 Ry :4PP002: 4P* -8.094202037 Ry :4P 002: 4P -7.380764339 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858753 0.000000 14883.099296 14888.958049 :RTO002: 2 114.714218 0.000000 226135.407835 226250.122052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259841 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008538 :DIS : CHARGE DISTANCE ( 0.0021127 for atom 1 spin 1) 0.0014833 :BIG check (qbig,qrms,qtot) 0.704D-03 0.114D-02 0.148D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001625 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005079 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.0075 Expected 0.0364 Next 0.0345 All 1.0074 :INFO : Bounds 0.635D-01 0.200D+00 0.290D+01 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 5.673 RED 1.008 PRED 0.036 NEXT 0.035 :INFO : DMIXM and Projections 0.635D-01 0.345D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.364D-03 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.195D-02 ANGLE= 87.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.623 0.000 0.000 -47.623 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.623 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.623000000 partial forces ------- FeTe.scf0 -------- --------- :ITE659:659. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27662 *10**21 V / m**2 V20 TOT/SRF= -0.23956 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13831 0.00000 0.00000 0.13831 0.00000 0.00000 0.00000 0.13831 0.00000 0.00000 0.13831 0.00000 0.00000 0.00000 -0.27662 0.00000 0.00000 -0.27662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.48797 *10**21 V / m**2 V20 TOT/SRF= -7.35080 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24398 0.00000 0.00000 4.24398 0.00000 0.00000 0.00000 4.24398 0.00000 0.00000 4.24398 0.00000 0.00000 0.00000 -8.48797 0.00000 0.00000 -8.48797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.937 0.000 0.000 814.937 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396204E-03 :DEN : DENSITY INTEGRALS = -12809.020968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48947 -0.73371 v5,v5c,v5x 0.12995 0.64138 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71257 -0.70154 v5,v5c,v5x 0.01103 0.71257 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292603 -3.5292603 -3.5220244 -3.5220244 -3.5207755 :EIG00006: -3.5191738 -2.2575414 -2.2575161 -2.2563022 -2.2562130 :EIG00011: -2.2560462 -2.2560462 -2.2558017 -2.2558017 -2.2546920 :EIG00016: -2.2546501 -0.4891009 -0.3860822 0.0059395 0.1519418 :EIG00021: 0.1872055 0.1872055 0.2044111 0.2761731 0.2761731 :EIG00026: 0.2851731 0.3165345 0.3706804 0.3891672 0.3891672 :EIG00031: 0.4143203 0.4577260 0.5911839 0.5911839 0.6901574 :EIG00036: 0.7931578 0.7965502 0.8607945 0.8607945 0.8678352 :EIG00041: 1.1333579 1.1475498 1.1559296 1.3369425 1.3369425 :EIG00046: 1.3716741 1.4052756 1.4335819 1.4335819 1.4612293 :EIG00051: 1.5464429 1.5464429 1.6408632 1.6982122 1.7050246 :EIG00056: 1.7050246 1.7075615 1.7298522 1.7629079 1.8655301 :EIG00061: 1.9272324 1.9272324 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155662 0.210276 2.00000000 :BAN00023: 23 0.181168 0.225018 2.00000000 :BAN00024: 24 0.209297 0.291040 2.00000000 :BAN00025: 25 0.238567 0.291040 2.00000000 :BAN00026: 26 0.239170 0.321823 2.00000000 :BAN00027: 27 0.264446 0.329076 2.00000000 :BAN00028: 28 0.272851 0.370690 1.96169377 :BAN00029: 29 0.314005 0.400208 1.89284219 :BAN00030: 30 0.314967 0.413485 1.81850371 :BAN00031: 31 0.345591 0.471115 0.21174206 :BAN00032: 32 0.346157 0.484529 0.11521826 :BAN00033: 33 0.420172 0.591184 0.00000000 :BAN00034: 34 0.420291 0.591184 0.00000000 :BAN00035: 35 0.678167 0.857345 0.00000000 :BAN00036: 36 0.679503 0.877154 0.00000000 :BAN00037: 37 0.699268 0.914514 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2573 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3020 2.4027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1975 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.197716 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7572 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7427 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.417710 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.097621317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421226047 Ry :2S 001: 2S -59.346044919 Ry :2PP001: 2P* -51.048120544 Ry :2P 001: 2P -50.130710699 Ry :3S 001: 3S -6.017633573 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.528 0.000 0.000 -862.528 :1S 002: 1S -2322.268068491 Ry :2S 002: 2S -355.324313531 Ry :2PP002: 2P* -332.849460309 Ry :2P 002: 2P -312.674520387 Ry :3S 002: 3S -70.068557929 Ry :3PP002: 3P* -60.830699194 Ry :3P 002: 3P -57.070390836 Ry :3DD002: 3D* -40.782259041 Ry :3D 002: 3D -39.995976461 Ry :4S 002: 4S -11.267962420 Ry :4PP002: 4P* -8.094200714 Ry :4P 002: 4P -7.380763063 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858754 0.000000 14883.099609 14888.958363 :RTO002: 2 114.714205 0.000000 226135.407655 226250.121860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031449 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008514 :DIS : CHARGE DISTANCE ( 0.0020853 for atom 1 spin 1) 0.0014684 :BIG check (qbig,qrms,qtot) 0.695D-03 0.113D-02 0.147D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37688 DISTAN 0.0001631 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005069 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.563D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0006 Expected 0.0345 Next 0.0275 All 0.9982 :INFO : Bounds 0.636D-01 0.200D+00 0.364D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 5.625 RED 1.001 PRED 0.035 NEXT 0.027 :INFO : DMIXM and Projections 0.636D-01 0.275D-01 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.363D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.194D-02 ANGLE= 84.6 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.591 0.000 0.000 -47.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.591000000 partial forces ------- FeTe.scf0 -------- --------- :ITE660:660. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.27713 *10**21 V / m**2 V20 TOT/SRF= -0.24000 0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13857 0.00000 0.00000 0.13857 0.00000 0.00000 0.00000 0.13857 0.00000 0.00000 0.13857 0.00000 0.00000 0.00000 -0.27713 0.00000 0.00000 -0.27713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.48817 *10**21 V / m**2 V20 TOT/SRF= -7.35097 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24408 0.00000 0.00000 4.24408 0.00000 0.00000 0.00000 4.24408 0.00000 0.00000 4.24408 0.00000 0.00000 0.00000 -8.48817 0.00000 0.00000 -8.48817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.484 0.000 0.000 814.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396110E-03 :DEN : DENSITY INTEGRALS = -12809.019383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48948 -0.73370 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71256 -0.70154 v5,v5c,v5x 0.01103 0.71256 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292649 -3.5292649 -3.5220291 -3.5220291 -3.5207705 :EIG00006: -3.5191688 -2.2575457 -2.2575203 -2.2563065 -2.2562173 :EIG00011: -2.2560510 -2.2560510 -2.2558066 -2.2558066 -2.2546974 :EIG00016: -2.2546554 -0.4891016 -0.3860834 0.0059382 0.1519408 :EIG00021: 0.1872102 0.1872102 0.2044114 0.2761756 0.2761756 :EIG00026: 0.2851772 0.3165406 0.3706772 0.3891695 0.3891695 :EIG00031: 0.4143168 0.4577223 0.5911825 0.5911825 0.6901587 :EIG00036: 0.7931559 0.7965509 0.8607949 0.8607949 0.8678402 :EIG00041: 1.1333564 1.1475476 1.1559278 1.3369451 1.3369451 :EIG00046: 1.3716677 1.4052728 1.4335792 1.4335792 1.4612314 :EIG00051: 1.5464405 1.5464405 1.6408640 1.6982117 1.7050243 :EIG00056: 1.7050243 1.7075641 1.7298494 1.7629092 1.8655281 :EIG00061: 1.9272313 1.9272313 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155661 0.210274 2.00000000 :BAN00023: 23 0.181170 0.225019 2.00000000 :BAN00024: 24 0.209296 0.291044 2.00000000 :BAN00025: 25 0.238569 0.291044 2.00000000 :BAN00026: 26 0.239173 0.321829 2.00000000 :BAN00027: 27 0.264448 0.329077 2.00000000 :BAN00028: 28 0.272855 0.370686 1.96169533 :BAN00029: 29 0.314007 0.400210 1.89289104 :BAN00030: 30 0.314968 0.413487 1.81849284 :BAN00031: 31 0.345596 0.471115 0.21171970 :BAN00032: 32 0.346162 0.484529 0.11521829 :BAN00033: 33 0.420172 0.591182 0.00000000 :BAN00034: 34 0.420291 0.591182 0.00000000 :BAN00035: 35 0.678167 0.857343 0.00000000 :BAN00036: 36 0.679503 0.877153 0.00000000 :BAN00037: 37 0.699266 0.914516 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2573 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3021 2.4027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1975 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.194933 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7573 9.9766 0.0152 0.6057 1.1515 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7427 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.417853 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.097698399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421338920 Ry :2S 001: 2S -59.346107032 Ry :2PP001: 2P* -51.048189473 Ry :2P 001: 2P -50.130779016 Ry :3S 001: 3S -6.017635935 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.207 0.000 0.000 -862.207 :1S 002: 1S -2322.268061550 Ry :2S 002: 2S -355.324308997 Ry :2PP002: 2P* -332.849455234 Ry :2P 002: 2P -312.674515470 Ry :3S 002: 3S -70.068558362 Ry :3PP002: 3P* -60.830699420 Ry :3P 002: 3P -57.070391256 Ry :3DD002: 3D* -40.782258861 Ry :3D 002: 3D -39.995976352 Ry :4S 002: 4S -11.267966788 Ry :4PP002: 4P* -8.094205174 Ry :4P 002: 4P -7.380767619 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858632 0.000000 14883.100924 14888.959556 :RTO002: 2 114.714303 0.000000 226135.407213 226250.121516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008804 :DIS : CHARGE DISTANCE ( 0.0019772 for atom 1 spin 1) 0.0014288 :BIG check (qbig,qrms,qtot) 0.659D-03 0.108D-02 0.143D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37683 DISTAN 0.0001688 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005022 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0131 Expected 0.0275 Next 0.0207 All 0.9922 :INFO : Bounds 0.641D-01 0.200D+00 0.484D+01 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 5.571 RED 1.013 PRED 0.027 NEXT 0.021 :INFO : DMIXM and Projections 0.641D-01 0.207D-01 :DIRP : |BROYD|= 0.775D-03 |PRATT|= 0.375D-03 ANGLE= 123.4 DEGREES :DIRB : |BROYD|= 0.345D-02 |PRATT|= 0.194D-02 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.723 0.000 0.000 -47.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.723000000 partial forces ------- FeTe.scf0 -------- --------- :ITE661:661. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40849E+00 :EFG001: EFG = -0.27733 *10**21 V / m**2 V20 TOT/SRF= -0.24017 0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13866 0.00000 0.00000 0.13866 0.00000 0.00000 0.00000 0.13866 0.00000 0.00000 0.13866 0.00000 0.00000 0.00000 -0.27733 0.00000 0.00000 -0.27733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.48664 *10**21 V / m**2 V20 TOT/SRF= -7.34965 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24332 0.00000 0.00000 4.24332 0.00000 0.00000 0.00000 4.24332 0.00000 0.00000 4.24332 0.00000 0.00000 0.00000 -8.48664 0.00000 0.00000 -8.48664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.098 0.000 0.000 812.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396893E-03 :DEN : DENSITY INTEGRALS = -12809.013698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48946 -0.73367 v5,v5c,v5x 0.12990 0.64132 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71256 -0.70153 v5,v5c,v5x 0.01103 0.71256 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292749 -3.5292749 -3.5220395 -3.5220395 -3.5207665 :EIG00006: -3.5191649 -2.2575646 -2.2575393 -2.2563257 -2.2562365 :EIG00011: -2.2560715 -2.2560715 -2.2558271 -2.2558271 -2.2547193 :EIG00016: -2.2546773 -0.4891032 -0.3860866 0.0059355 0.1519445 :EIG00021: 0.1872230 0.1872230 0.2044194 0.2761818 0.2761818 :EIG00026: 0.2851831 0.3165524 0.3706741 0.3891740 0.3891740 :EIG00031: 0.4143122 0.4577064 0.5911742 0.5911742 0.6901640 :EIG00036: 0.7931519 0.7965497 0.8607985 0.8607985 0.8678510 :EIG00041: 1.1333491 1.1475396 1.1559199 1.3369563 1.3369563 :EIG00046: 1.3716471 1.4052625 1.4335681 1.4335681 1.4612404 :EIG00051: 1.5464307 1.5464307 1.6408565 1.6982046 1.7050219 :EIG00056: 1.7050219 1.7075733 1.7298413 1.7629094 1.8655233 :EIG00061: 1.9272286 1.9272286 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210265 2.00000000 :BAN00023: 23 0.181175 0.225021 2.00000000 :BAN00024: 24 0.209290 0.291053 2.00000000 :BAN00025: 25 0.238578 0.291053 2.00000000 :BAN00026: 26 0.239181 0.321840 2.00000000 :BAN00027: 27 0.264458 0.329076 2.00000000 :BAN00028: 28 0.272866 0.370683 1.96170239 :BAN00029: 29 0.314014 0.400216 1.89294122 :BAN00030: 30 0.314973 0.413495 1.81845129 :BAN00031: 31 0.345606 0.471111 0.21169107 :BAN00032: 32 0.346172 0.484523 0.11521403 :BAN00033: 33 0.420168 0.591174 0.00000000 :BAN00034: 34 0.420286 0.591174 0.00000000 :BAN00035: 35 0.678162 0.857335 0.00000000 :BAN00036: 36 0.679498 0.877147 0.00000000 :BAN00037: 37 0.699262 0.914520 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2572 0.0329 2.1657 4.3544 0.0000 1.3587 1.1938 1.3021 2.4026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1974 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.190559 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7573 9.9766 0.0152 0.6058 1.1516 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7428 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.418514 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.098061589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421632403 Ry :2S 001: 2S -59.346274430 Ry :2PP001: 2P* -51.048374024 Ry :2P 001: 2P -50.130962024 Ry :3S 001: 3S -6.017644710 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.572 0.000 0.000 -860.572 :1S 002: 1S -2322.268070826 Ry :2S 002: 2S -355.324321252 Ry :2PP002: 2P* -332.849466778 Ry :2P 002: 2P -312.674527220 Ry :3S 002: 3S -70.068576994 Ry :3PP002: 3P* -60.830717795 Ry :3P 002: 3P -57.070409849 Ry :3DD002: 3D* -40.782276713 Ry :3D 002: 3D -39.995994288 Ry :4S 002: 4S -11.267987931 Ry :4PP002: 4P* -8.094226213 Ry :4P 002: 4P -7.380788610 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858207 0.000000 14883.104700 14888.962907 :RTO002: 2 114.714445 0.000000 226135.406713 226250.121158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4032169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009687 :DIS : CHARGE DISTANCE ( 0.0017411 for atom 1 spin 1) 0.0013549 :BIG check (qbig,qrms,qtot) 0.580D-03 0.996D-03 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37662 DISTAN 0.0001870 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004934 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 1.0471 Expected 0.0207 Next 0.0350 All 0.9874 :INFO : Bounds 0.649D-01 0.200D+00 0.286D+01 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 5.541 RED 1.047 PRED 0.021 NEXT 0.035 :INFO : DMIXM and Projections 0.649D-01 0.350D-01 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.418D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.741D-03 |PRATT|= 0.194D-02 ANGLE= 95.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.474 0.000 0.000 -48.474 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.474 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.474000000 partial forces ------- FeTe.scf0 -------- --------- :ITE662:662. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40849E+00 :EFG001: EFG = -0.27723 *10**21 V / m**2 V20 TOT/SRF= -0.24009 0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13862 0.00000 0.00000 0.13862 0.00000 0.00000 0.00000 0.13862 0.00000 0.00000 0.13862 0.00000 0.00000 0.00000 -0.27723 0.00000 0.00000 -0.27723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47756 *10**21 V / m**2 V20 TOT/SRF= -7.34178 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23878 0.00000 0.00000 4.23878 0.00000 0.00000 0.00000 4.23878 0.00000 0.00000 4.23878 0.00000 0.00000 0.00000 -8.47756 0.00000 0.00000 -8.47756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.654 0.000 0.000 811.654 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398543E-03 :DEN : DENSITY INTEGRALS = -12809.012573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48945 -0.73366 v5,v5c,v5x 0.12990 0.64131 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71256 -0.70153 v5,v5c,v5x 0.01103 0.71256 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292737 -3.5292737 -3.5220383 -3.5220383 -3.5207725 :EIG00006: -3.5191709 -2.2575660 -2.2575406 -2.2563271 -2.2562379 :EIG00011: -2.2560742 -2.2560742 -2.2558297 -2.2558297 -2.2547228 :EIG00016: -2.2546808 -0.4891038 -0.3860875 0.0059355 0.1519475 :EIG00021: 0.1872229 0.1872229 0.2044236 0.2761811 0.2761811 :EIG00026: 0.2851799 0.3165491 0.3706775 0.3891734 0.3891734 :EIG00031: 0.4143147 0.4577026 0.5911719 0.5911719 0.6901630 :EIG00036: 0.7931493 0.7965477 0.8607999 0.8607999 0.8678491 :EIG00041: 1.1333448 1.1475376 1.1559194 1.3369571 1.3369571 :EIG00046: 1.3716461 1.4052620 1.4335669 1.4335669 1.4612421 :EIG00051: 1.5464280 1.5464280 1.6408446 1.6982012 1.7050203 :EIG00056: 1.7050203 1.7075730 1.7298412 1.7629005 1.8655218 :EIG00061: 1.9272293 1.9272293 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155658 0.210264 2.00000000 :BAN00023: 23 0.181174 0.225021 2.00000000 :BAN00024: 24 0.209287 0.291053 2.00000000 :BAN00025: 25 0.238579 0.291053 2.00000000 :BAN00026: 26 0.239181 0.321838 2.00000000 :BAN00027: 27 0.264460 0.329073 2.00000000 :BAN00028: 28 0.272866 0.370687 1.96170708 :BAN00029: 29 0.314014 0.400215 1.89290666 :BAN00030: 30 0.314975 0.413495 1.81845358 :BAN00031: 31 0.345605 0.471109 0.21171589 :BAN00032: 32 0.346171 0.484521 0.11521679 :BAN00033: 33 0.420166 0.591172 0.00000000 :BAN00034: 34 0.420284 0.591172 0.00000000 :BAN00035: 35 0.678158 0.857332 0.00000000 :BAN00036: 36 0.679493 0.877145 0.00000000 :BAN00037: 37 0.699262 0.914519 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2572 0.0329 2.1657 4.3544 0.0000 1.3588 1.1937 1.3021 2.4026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1816 6.1974 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.192449 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7573 9.9766 0.0152 0.6058 1.1516 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7428 0.1772 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.419066 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.098123107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421676308 Ry :2S 001: 2S -59.346298954 Ry :2PP001: 2P* -51.048401216 Ry :2P 001: 2P -50.130988976 Ry :3S 001: 3S -6.017646250 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.332 0.000 0.000 -860.332 :1S 002: 1S -2322.268080818 Ry :2S 002: 2S -355.324330045 Ry :2PP002: 2P* -332.849475827 Ry :2P 002: 2P -312.674536192 Ry :3S 002: 3S -70.068583183 Ry :3PP002: 3P* -60.830724097 Ry :3P 002: 3P -57.070416028 Ry :3DD002: 3D* -40.782283232 Ry :3D 002: 3D -39.996000765 Ry :4S 002: 4S -11.267990777 Ry :4PP002: 4P* -8.094228942 Ry :4P 002: 4P -7.380791232 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858152 0.000000 14883.105623 14888.963775 :RTO002: 2 114.714326 0.000000 226135.406722 226250.121049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4032293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009735 :DIS : CHARGE DISTANCE ( 0.0017129 for atom 1 spin 1) 0.0013432 :BIG check (qbig,qrms,qtot) 0.571D-03 0.985D-03 0.134D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37648 DISTAN 0.0001910 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004929 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 1.0104 Expected 0.0350 Next 0.0480 All 1.0001 :INFO : Bounds 0.649D-01 0.200D+00 0.208D+01 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 5.552 RED 1.010 PRED 0.035 NEXT 0.048 :INFO : DMIXM and Projections 0.649D-01 0.480D-01 :DIRP : |BROYD|= 0.836D-03 |PRATT|= 0.428D-03 ANGLE= 96.8 DEGREES :DIRB : |BROYD|= 0.315D-02 |PRATT|= 0.194D-02 ANGLE= 88.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.678 0.000 0.000 -48.678 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.678 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.678000000 partial forces ------- FeTe.scf0 -------- --------- :ITE663:663. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.27269 *10**21 V / m**2 V20 TOT/SRF= -0.23616 0.01008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13635 0.00000 0.00000 0.13635 0.00000 0.00000 0.00000 0.13635 0.00000 0.00000 0.13635 0.00000 0.00000 0.00000 -0.27269 0.00000 0.00000 -0.27269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.49741 *10**21 V / m**2 V20 TOT/SRF= -7.35897 0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24871 0.00000 0.00000 4.24871 0.00000 0.00000 0.00000 4.24871 0.00000 0.00000 4.24871 0.00000 0.00000 0.00000 -8.49741 0.00000 0.00000 -8.49741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.051 0.000 0.000 810.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395024E-03 :DEN : DENSITY INTEGRALS = -12809.009443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22309 -0.48945 -0.73364 v5,v5c,v5x 0.12985 0.64128 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01102 0.71255 -0.70153 v5,v5c,v5x 0.01102 0.71255 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292764 -3.5292764 -3.5220413 -3.5220413 -3.5207591 :EIG00006: -3.5191575 -2.2575795 -2.2575541 -2.2563407 -2.2562515 :EIG00011: -2.2560860 -2.2560860 -2.2558415 -2.2558415 -2.2547340 :EIG00016: -2.2546920 -0.4891023 -0.3860870 0.0059344 0.1519539 :EIG00021: 0.1872402 0.1872402 0.2044342 0.2761920 0.2761920 :EIG00026: 0.2851939 0.3165701 0.3706795 0.3891817 0.3891817 :EIG00031: 0.4143163 0.4576955 0.5911690 0.5911690 0.6901743 :EIG00036: 0.7931564 0.7965508 0.8608035 0.8608035 0.8678661 :EIG00041: 1.1333482 1.1475342 1.1559118 1.3369695 1.3369695 :EIG00046: 1.3716253 1.4052515 1.4335574 1.4335574 1.4612485 :EIG00051: 1.5464252 1.5464252 1.6408678 1.6982016 1.7050219 :EIG00056: 1.7050219 1.7075868 1.7298341 1.7629266 1.8655220 :EIG00061: 1.9272248 1.9272248 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210262 2.00000000 :BAN00023: 23 0.181184 0.225027 2.00000000 :BAN00024: 24 0.209287 0.291067 2.00000000 :BAN00025: 25 0.238592 0.291067 2.00000000 :BAN00026: 26 0.239195 0.321857 2.00000000 :BAN00027: 27 0.264473 0.329080 2.00000000 :BAN00028: 28 0.272883 0.370689 1.96171401 :BAN00029: 29 0.314027 0.400224 1.89296333 :BAN00030: 30 0.314985 0.413505 1.81841943 :BAN00031: 31 0.345622 0.471111 0.21168433 :BAN00032: 32 0.346187 0.484522 0.11521890 :BAN00033: 33 0.420169 0.591169 0.00000000 :BAN00034: 34 0.420288 0.591169 0.00000000 :BAN00035: 35 0.678164 0.857330 0.00000000 :BAN00036: 36 0.679499 0.877145 0.00000000 :BAN00037: 37 0.699260 0.914529 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2572 0.0329 2.1657 4.3543 0.0000 1.3587 1.1938 1.3021 2.4025 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1816 6.1974 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.187849 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7574 9.9766 0.0152 0.6058 1.1516 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7429 0.1772 0.0544 0.2600 0.0149 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.418110 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.098108512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421941726 Ry :2S 001: 2S -59.346446302 Ry :2PP001: 2P* -51.048564504 Ry :2P 001: 2P -50.131150831 Ry :3S 001: 3S -6.017646582 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.024 0.000 0.000 -859.024 :1S 002: 1S -2322.268051686 Ry :2S 002: 2S -355.324308984 Ry :2PP002: 2P* -332.849452978 Ry :2P 002: 2P -312.674513871 Ry :3S 002: 3S -70.068578987 Ry :3PP002: 3P* -60.830719190 Ry :3P 002: 3P -57.070411820 Ry :3DD002: 3D* -40.782276939 Ry :3D 002: 3D -39.995994722 Ry :4S 002: 4S -11.268001847 Ry :4PP002: 4P* -8.094240373 Ry :4P 002: 4P -7.380803034 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857785 0.000000 14883.107908 14888.965693 :RTO002: 2 114.714622 0.000000 226135.405812 226250.120434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2693025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010687 :DIS : CHARGE DISTANCE ( 0.0015864 for atom 1 spin 1) 0.0013275 :BIG check (qbig,qrms,qtot) 0.529D-03 0.956D-03 0.133D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37662 DISTAN 0.0002021 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004934 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0298 Expected 0.0480 Next 0.0978 All 1.0037 :INFO : Bounds 0.646D-01 0.200D+00 0.102D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 5.437 RED 1.030 PRED 0.048 NEXT 0.098 :INFO : DMIXM and Projections 0.646D-01 0.978D-01 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.442D-03 ANGLE= 129.6 DEGREES :DIRB : |BROYD|= 0.844D-02 |PRATT|= 0.194D-02 ANGLE= 101.2 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.973 0.000 0.000 -48.973 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.973 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.973000000 partial forces ------- FeTe.scf0 -------- --------- :ITE664:664. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40854E+00 :EFG001: EFG = -0.27098 *10**21 V / m**2 V20 TOT/SRF= -0.23468 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13549 0.00000 0.00000 0.13549 0.00000 0.00000 0.00000 0.13549 0.00000 0.00000 0.13549 0.00000 0.00000 0.00000 -0.27098 0.00000 0.00000 -0.27098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.50318 *10**21 V / m**2 V20 TOT/SRF= -7.36397 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25159 0.00000 0.00000 4.25159 0.00000 0.00000 0.00000 4.25159 0.00000 0.00000 4.25159 0.00000 0.00000 0.00000 -8.50318 0.00000 0.00000 -8.50318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.290 0.000 0.000 806.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395158E-03 :DEN : DENSITY INTEGRALS = -12808.997728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22302 -0.48944 -0.73357 v5,v5c,v5x 0.12977 0.64120 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293148 -3.5293148 -3.5220806 -3.5220806 -3.5207622 :EIG00006: -3.5191609 -2.2576086 -2.2575832 -2.2563703 -2.2562812 :EIG00011: -2.2561174 -2.2561174 -2.2558729 -2.2558729 -2.2547680 :EIG00016: -2.2547260 -0.4891046 -0.3860923 0.0059273 0.1519505 :EIG00021: 0.1872607 0.1872607 0.2044363 0.2762012 0.2762012 :EIG00026: 0.2852011 0.3165883 0.3706566 0.3891854 0.3891854 :EIG00031: 0.4142900 0.4576681 0.5911512 0.5911512 0.6901850 :EIG00036: 0.7931438 0.7965481 0.8608094 0.8608094 0.8678934 :EIG00041: 1.1333340 1.1475182 1.1558971 1.3369901 1.3369901 :EIG00046: 1.3715851 1.4052314 1.4335374 1.4335374 1.4612656 :EIG00051: 1.5464068 1.5464068 1.6408637 1.6981924 1.7050188 :EIG00056: 1.7050188 1.7076041 1.7298150 1.7629326 1.8655102 :EIG00061: 1.9272167 1.9272167 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155648 0.210244 2.00000000 :BAN00023: 23 0.181192 0.225031 2.00000000 :BAN00024: 24 0.209274 0.291081 2.00000000 :BAN00025: 25 0.238600 0.291081 2.00000000 :BAN00026: 26 0.239202 0.321873 2.00000000 :BAN00027: 27 0.264482 0.329076 2.00000000 :BAN00028: 28 0.272897 0.370666 1.96171529 :BAN00029: 29 0.314029 0.400229 1.89315730 :BAN00030: 30 0.314981 0.413515 1.81834321 :BAN00031: 31 0.345633 0.471100 0.21158573 :BAN00032: 32 0.346198 0.484509 0.11519847 :BAN00033: 33 0.420150 0.591151 0.00000000 :BAN00034: 34 0.420269 0.591151 0.00000000 :BAN00035: 35 0.678154 0.857314 0.00000000 :BAN00036: 36 0.679489 0.877133 0.00000000 :BAN00037: 37 0.699250 0.914536 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2571 0.0329 2.1657 4.3543 0.0000 1.3587 1.1939 1.3022 2.4023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4579 0.1816 6.1974 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.177441 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7575 9.9766 0.0152 0.6058 1.1517 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7430 0.1772 0.0543 0.2600 0.0149 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.419246 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.098984417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422684079 Ry :2S 001: 2S -59.346871806 Ry :2PP001: 2P* -51.049032932 Ry :2P 001: 2P -50.131615400 Ry :3S 001: 3S -6.017681081 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.435 0.000 0.000 -856.435 :1S 002: 1S -2322.268024123 Ry :2S 002: 2S -355.324293678 Ry :2PP002: 2P* -332.849434882 Ry :2P 002: 2P -312.674496592 Ry :3S 002: 3S -70.068589434 Ry :3PP002: 3P* -60.830728567 Ry :3P 002: 3P -57.070422197 Ry :3DD002: 3D* -40.782284202 Ry :3D 002: 3D -39.996002352 Ry :4S 002: 4S -11.268031795 Ry :4PP002: 4P* -8.094270717 Ry :4P 002: 4P -7.380833813 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856937 0.000000 14883.116653 14888.973590 :RTO002: 2 114.714904 0.000000 226135.403471 226250.118374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2691646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012260 :DIS : CHARGE DISTANCE ( 0.0015678 for atom 1 spin 1) 0.0013969 :BIG check (qbig,qrms,qtot) 0.523D-03 0.995D-03 0.140D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37627 DISTAN 0.0002466 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0005395 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.1585 Expected 0.0978 Next 0.6328 All 1.0996 :INFO : Bounds 0.588D-01 0.200D+00 0.158D+00 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 5.135 RED 1.159 PRED 0.098 NEXT 0.633 :INFO : DMIXM and Projections 0.588D-01 0.633D+00 :DIRP : |BROYD|= 0.618D-02 |PRATT|= 0.463D-03 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.168D-01 |PRATT|= 0.194D-02 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.145 0.000 0.000 -50.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.145000000 partial forces ------- FeTe.scf0 -------- --------- :ITE665:665. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.22048 *10**21 V / m**2 V20 TOT/SRF= -0.19094 0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11024 0.00000 0.00000 0.11024 0.00000 0.00000 0.00000 0.11024 0.00000 0.00000 0.11024 0.00000 0.00000 0.00000 -0.22048 0.00000 0.00000 -0.22048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.61099 *10**21 V / m**2 V20 TOT/SRF= -7.45733 0.01382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30549 0.00000 0.00000 4.30549 0.00000 0.00000 0.00000 4.30549 0.00000 0.00000 4.30549 0.00000 0.00000 0.00000 -8.61099 0.00000 0.00000 -8.61099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.689 0.000 0.000 821.689 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375249E-03 :DEN : DENSITY INTEGRALS = -12809.020205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48961 0.64155 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48961 -0.73374 v5,v5c,v5x 0.13004 0.64155 -0.51151 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71255 -0.70157 v5,v5c,v5x 0.01099 0.71255 -0.70157 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294747 -3.5294747 -3.5222405 -3.5222405 -3.5210866 :EIG00006: -3.5194855 -2.2574430 -2.2574176 -2.2562039 -2.2561145 :EIG00011: -2.2559287 -2.2559287 -2.2556842 -2.2556842 -2.2545633 :EIG00016: -2.2545213 -0.4890711 -0.3860459 0.0059315 0.1518425 :EIG00021: 0.1870703 0.1870703 0.2042522 0.2760912 0.2760912 :EIG00026: 0.2850068 0.3163382 0.3705012 0.3890405 0.3890405 :EIG00031: 0.4141356 0.4577796 0.5911429 0.5911429 0.6901741 :EIG00036: 0.7931447 0.7965105 0.8607856 0.8607856 0.8678476 :EIG00041: 1.1333679 1.1475594 1.1559280 1.3369237 1.3369237 :EIG00046: 1.3717157 1.4052811 1.4336073 1.4336073 1.4612169 :EIG00051: 1.5464662 1.5464662 1.6410021 1.6982503 1.7050437 :EIG00056: 1.7050437 1.7075458 1.7298268 1.7630138 1.8655348 :EIG00061: 1.9271973 1.9271973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155637 0.210242 2.00000000 :BAN00023: 23 0.181113 0.225013 2.00000000 :BAN00024: 24 0.209265 0.290915 2.00000000 :BAN00025: 25 0.238395 0.290915 2.00000000 :BAN00026: 26 0.239001 0.321617 2.00000000 :BAN00027: 27 0.264292 0.328973 2.00000000 :BAN00028: 28 0.272681 0.370511 1.96151322 :BAN00029: 29 0.313802 0.400097 1.89311846 :BAN00030: 30 0.314775 0.413385 1.81866604 :BAN00031: 31 0.345362 0.471040 0.21168675 :BAN00032: 32 0.345929 0.484469 0.11501553 :BAN00033: 33 0.419999 0.591143 0.00000000 :BAN00034: 34 0.420119 0.591143 0.00000000 :BAN00035: 35 0.678152 0.857357 0.00000000 :BAN00036: 36 0.679489 0.877164 0.00000000 :BAN00037: 37 0.699240 0.914499 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86474 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2587 0.0329 2.1657 4.3544 0.0000 1.3592 1.1937 1.3020 2.4038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4881 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1815 6.1989 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.229820 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7420 0.1772 0.0544 0.2597 0.0149 0.2917 :VZZ002: EFG INSIDE SPHERE 2 = -8.418739 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100802601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8433686719 = 26.1699376292 sum_i Sigma_oo(i)*n(i)/2= 81.8881008851 *n/2= 81.8868939462 :EORB -0.741384605834 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421975954 Ry :2S 001: 2S -59.346601474 Ry :2PP001: 2P* -51.048703812 Ry :2P 001: 2P -50.131291550 Ry :3S 001: 3S -6.017890880 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 866.370 0.000 0.000 -866.370 :1S 002: 1S -2322.267768393 Ry :2S 002: 2S -355.324043608 Ry :2PP002: 2P* -332.849184143 Ry :2P 002: 2P -312.674246095 Ry :3S 002: 3S -70.068348284 Ry :3PP002: 3P* -60.830486918 Ry :3P 002: 3P -57.070181380 Ry :3DD002: 3D* -40.782041857 Ry :3D 002: 3D -39.995760236 Ry :4S 002: 4S -11.267832073 Ry :4PP002: 4P* -8.094073865 Ry :4P 002: 4P -7.380639228 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859320 0.000000 14883.100302 14888.959622 :RTO002: 2 114.712024 0.000000 226135.403409 226250.115432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002256 :DIS : CHARGE DISTANCE ( 0.0010972 for atom 1 spin 1) 0.0006614 :BIG check (qbig,qrms,qtot) 0.366D-03 0.560D-03 0.661D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37849 DISTAN 0.0001700 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003039 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.6295 Expected 0.6328 Next 0.8537 All 0.5707 :INFO : Bounds 0.103D+00 0.200D+00 0.117D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.957 RED 0.630 PRED 0.633 NEXT 0.854 :INFO : DMIXM and Projections 0.103D+00 0.854D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.540D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.496D-02 |PRATT|= 0.193D-02 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.681 0.000 0.000 -44.681 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.681000000 partial forces ------- FeTe.scf0 -------- --------- :ITE666:666. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.21602 *10**21 V / m**2 V20 TOT/SRF= -0.18708 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10801 0.00000 0.00000 0.10801 0.00000 0.00000 0.00000 0.10801 0.00000 0.00000 0.10801 0.00000 0.00000 0.00000 -0.21602 0.00000 0.00000 -0.21602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.60971 *10**21 V / m**2 V20 TOT/SRF= -7.45623 0.01377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30486 0.00000 0.00000 4.30486 0.00000 0.00000 0.00000 4.30486 0.00000 0.00000 4.30486 0.00000 0.00000 0.00000 -8.60971 0.00000 0.00000 -8.60971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 822.714 0.000 0.000 822.714 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4434696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4434696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4377997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4377997E-03 :DEN : DENSITY INTEGRALS = -12809.024019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48954 0.64155 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22331 -0.48954 -0.73377 v5,v5c,v5x 0.13005 0.64155 -0.51149 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294103 -3.5294103 -3.5221757 -3.5221757 -3.5210897 :EIG00006: -3.5194886 -2.2574255 -2.2574001 -2.2561868 -2.2560975 :EIG00011: -2.2559085 -2.2559085 -2.2556640 -2.2556640 -2.2545416 :EIG00016: -2.2544996 -0.4890689 -0.3860447 0.0059442 0.1518846 :EIG00021: 0.1870806 0.1870806 0.2043094 0.2760991 0.2760991 :EIG00026: 0.2850188 0.3163495 0.3705700 0.3890521 0.3890521 :EIG00031: 0.4142038 0.4577868 0.5911485 0.5911485 0.6901729 :EIG00036: 0.7931548 0.7965148 0.8607997 0.8607997 0.8678387 :EIG00041: 1.1333685 1.1475644 1.1559417 1.3369258 1.3369258 :EIG00046: 1.3717319 1.4052882 1.4336134 1.4336134 1.4612141 :EIG00051: 1.5464706 1.5464706 1.6409694 1.6982504 1.7050418 :EIG00056: 1.7050418 1.7075477 1.7298413 1.7629889 1.8655405 :EIG00061: 1.9272075 1.9272075 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210262 2.00000000 :BAN00023: 23 0.181119 0.225019 2.00000000 :BAN00024: 24 0.209276 0.290926 2.00000000 :BAN00025: 25 0.238427 0.290926 2.00000000 :BAN00026: 26 0.239031 0.321631 2.00000000 :BAN00027: 27 0.264327 0.328987 2.00000000 :BAN00028: 28 0.272702 0.370579 1.96155851 :BAN00029: 29 0.313838 0.400107 1.89271257 :BAN00030: 30 0.314820 0.413394 1.81871886 :BAN00031: 31 0.345380 0.471057 0.21193535 :BAN00032: 32 0.345947 0.484484 0.11507471 :BAN00033: 33 0.420031 0.591149 0.00000000 :BAN00034: 34 0.420151 0.591149 0.00000000 :BAN00035: 35 0.678148 0.857364 0.00000000 :BAN00036: 36 0.679484 0.877171 0.00000000 :BAN00037: 37 0.699261 0.914503 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86479 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2607 0.0328 2.1655 4.3544 0.0000 1.3550 1.1901 1.2982 2.4174 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4881 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.2009 0.3009 0.0265 0.2237 :VZZ001: EFG INSIDE SPHERE 1 = -0.488605 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7555 9.9766 0.0152 0.6052 1.1503 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7409 0.1769 0.0544 0.2598 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.435768 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.101233172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422048003 Ry :2S 001: 2S -59.346599701 Ry :2PP001: 2P* -51.048711466 Ry :2P 001: 2P -50.131298377 Ry :3S 001: 3S -6.017846883 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 867.433 0.000 0.000 -867.433 :1S 002: 1S -2322.267721611 Ry :2S 002: 2S -355.323999476 Ry :2PP002: 2P* -332.849139435 Ry :2P 002: 2P -312.674201560 Ry :3S 002: 3S -70.068310825 Ry :3PP002: 3P* -60.830449161 Ry :3P 002: 3P -57.070143973 Ry :3DD002: 3D* -40.782003505 Ry :3D 002: 3D -39.995721999 Ry :4S 002: 4S -11.267807783 Ry :4PP002: 4P* -8.094050519 Ry :4P 002: 4P -7.380616634 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859629 0.000000 14883.101865 14888.961494 :RTO002: 2 114.699668 0.000000 226135.400970 226250.100637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008345 :DIS : CHARGE DISTANCE ( 0.0017018 for atom 1 spin 1) 0.0012682 :BIG check (qbig,qrms,qtot) 0.567D-03 0.948D-03 0.127D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37822 DISTAN 0.0002083 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004465 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 1.3531 Expected 0.8537 Next 0.2642 All 1.4526 :INFO : Bounds 0.709D-01 0.200D+00 0.379D+00 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 4.856 RED 1.353 PRED 0.854 NEXT 0.264 :INFO : DMIXM and Projections 0.709D-01 0.264D+00 :DIRP : |BROYD|= 0.451D-02 |PRATT|= 0.446D-03 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.193D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.719 0.000 0.000 -44.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.719000000 partial forces ------- FeTe.scf0 -------- --------- :ITE667:667. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40846E+00 :EFG001: EFG = -0.26486 *10**21 V / m**2 V20 TOT/SRF= -0.22938 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13243 0.00000 0.00000 0.13243 0.00000 0.00000 0.00000 0.13243 0.00000 0.00000 0.13243 0.00000 0.00000 0.00000 -0.26486 0.00000 0.00000 -0.26486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.51043 *10**21 V / m**2 V20 TOT/SRF= -7.37025 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25522 0.00000 0.00000 4.25522 0.00000 0.00000 0.00000 4.25522 0.00000 0.00000 4.25522 0.00000 0.00000 0.00000 -8.51043 0.00000 0.00000 -8.51043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.050 0.000 0.000 812.050 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393568E-03 :DEN : DENSITY INTEGRALS = -12809.006525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48947 -0.73364 v5,v5c,v5x 0.12989 0.64131 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71252 -0.70151 v5,v5c,v5x 0.01101 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293383 -3.5293383 -3.5221039 -3.5221039 -3.5208529 :EIG00006: -3.5192515 -2.2575388 -2.2575135 -2.2563006 -2.2562114 :EIG00011: -2.2560434 -2.2560434 -2.2557989 -2.2557989 -2.2546900 :EIG00016: -2.2546480 -0.4890950 -0.3860787 0.0059339 0.1519278 :EIG00021: 0.1872033 0.1872033 0.2043954 0.2761686 0.2761686 :EIG00026: 0.2851508 0.3165188 0.3706332 0.3891467 0.3891467 :EIG00031: 0.4142656 0.4577066 0.5911555 0.5911555 0.6901723 :EIG00036: 0.7931374 0.7965422 0.8608055 0.8608055 0.8678721 :EIG00041: 1.1333401 1.1475325 1.1559212 1.3369630 1.3369630 :EIG00046: 1.3716431 1.4052566 1.4335682 1.4335682 1.4612468 :EIG00051: 1.5464260 1.5464260 1.6408677 1.6982132 1.7050241 :EIG00056: 1.7050241 1.7075796 1.7298275 1.7629195 1.8655168 :EIG00061: 1.9272185 1.9272185 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210252 2.00000000 :BAN00023: 23 0.181169 0.225025 2.00000000 :BAN00024: 24 0.209278 0.291032 2.00000000 :BAN00025: 25 0.238548 0.291032 2.00000000 :BAN00026: 26 0.239152 0.321802 2.00000000 :BAN00027: 27 0.264432 0.329053 2.00000000 :BAN00028: 28 0.272837 0.370642 1.96166748 :BAN00029: 29 0.313974 0.400193 1.89301307 :BAN00030: 30 0.314934 0.413477 1.81847085 :BAN00031: 31 0.345558 0.471090 0.21168322 :BAN00032: 32 0.346124 0.484505 0.11516584 :BAN00033: 33 0.420121 0.591156 0.00000000 :BAN00034: 34 0.420240 0.591156 0.00000000 :BAN00035: 35 0.678146 0.857331 0.00000000 :BAN00036: 36 0.679482 0.877144 0.00000000 :BAN00037: 37 0.699258 0.914520 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2597 0.0328 2.1655 4.3544 0.0000 1.3546 1.1904 1.2984 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4880 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.1999 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.437742 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9766 0.0152 0.6054 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7416 0.1770 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.439104 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100646748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422509468 Ry :2S 001: 2S -59.346780720 Ry :2PP001: 2P* -51.048930039 Ry :2P 001: 2P -50.131513584 Ry :3S 001: 3S -6.017722949 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.525 0.000 0.000 -860.525 :1S 002: 1S -2322.267934572 Ry :2S 002: 2S -355.324203498 Ry :2PP002: 2P* -332.849345038 Ry :2P 002: 2P -312.674406664 Ry :3S 002: 3S -70.068497274 Ry :3PP002: 3P* -60.830636446 Ry :3P 002: 3P -57.070330165 Ry :3DD002: 3D* -40.782192240 Ry :3D 002: 3D -39.995910397 Ry :4S 002: 4S -11.267951374 Ry :4PP002: 4P* -8.094191517 Ry :4P 002: 4P -7.380755534 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858131 0.000000 14883.113246 14888.971377 :RTO002: 2 114.701667 0.000000 226135.402273 226250.103940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001802 :DIS : CHARGE DISTANCE ( 0.0006428 for atom 1 spin 1) 0.0004115 :BIG check (qbig,qrms,qtot) 0.214D-03 0.334D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0000564 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001989 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.3686 Expected 0.2642 Next 0.5050 All 0.4379 :INFO : Bounds 0.142D+00 0.200D+00 0.198D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 4.880 RED 0.369 PRED 0.264 NEXT 0.505 :INFO : DMIXM and Projections 0.142D+00 0.505D+00 :DIRP : |BROYD|= 0.187D-02 |PRATT|= 0.243D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.169D-02 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266570 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.475 0.000 0.000 -48.475 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.475 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.475000000 partial forces ------- FeTe.scf0 -------- --------- :ITE668:668. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.31267 *10**21 V / m**2 V20 TOT/SRF= -0.27078 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15634 0.00000 0.00000 0.15634 0.00000 0.00000 0.00000 0.15634 0.00000 0.00000 0.15634 0.00000 0.00000 0.00000 -0.31267 0.00000 0.00000 -0.31267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.43823 *10**21 V / m**2 V20 TOT/SRF= -7.30772 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21911 0.00000 0.00000 4.21911 0.00000 0.00000 0.00000 4.21911 0.00000 0.00000 4.21911 0.00000 0.00000 0.00000 -8.43823 0.00000 0.00000 -8.43823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.841 0.000 0.000 809.841 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400021E-03 :DEN : DENSITY INTEGRALS = -12809.001603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48955 -0.73359 v5,v5c,v5x 0.12988 0.64128 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71252 -0.70151 v5,v5c,v5x 0.01101 0.71252 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293585 -3.5293585 -3.5221239 -3.5221239 -3.5207004 :EIG00006: -3.5190988 -2.2575660 -2.2575406 -2.2563277 -2.2562385 :EIG00011: -2.2560864 -2.2560864 -2.2558419 -2.2558419 -2.2547404 :EIG00016: -2.2546984 -0.4891076 -0.3860916 0.0059210 0.1518919 :EIG00021: 0.1872448 0.1872448 0.2043583 0.2761926 0.2761926 :EIG00026: 0.2852209 0.3166020 0.3705914 0.3891858 0.3891858 :EIG00031: 0.4142224 0.4576843 0.5911748 0.5911748 0.6901591 :EIG00036: 0.7931100 0.7965664 0.8607876 0.8607876 0.8678918 :EIG00041: 1.1333335 1.1475217 1.1559236 1.3369588 1.3369588 :EIG00046: 1.3716226 1.4052550 1.4335633 1.4335633 1.4612521 :EIG00051: 1.5464128 1.5464128 1.6408359 1.6982158 1.7050205 :EIG00056: 1.7050205 1.7075781 1.7298182 1.7628805 1.8655023 :EIG00061: 1.9272216 1.9272216 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155631 0.210243 2.00000000 :BAN00023: 23 0.181187 0.225020 2.00000000 :BAN00024: 24 0.209283 0.291068 2.00000000 :BAN00025: 25 0.238574 0.291068 2.00000000 :BAN00026: 26 0.239178 0.321880 2.00000000 :BAN00027: 27 0.264431 0.329093 2.00000000 :BAN00028: 28 0.272875 0.370601 1.96165643 :BAN00029: 29 0.314006 0.400226 1.89363808 :BAN00030: 30 0.314942 0.413505 1.81833568 :BAN00031: 31 0.345629 0.471105 0.21122105 :BAN00032: 32 0.346194 0.484517 0.11514876 :BAN00033: 33 0.420152 0.591175 0.00000000 :BAN00034: 34 0.420272 0.591175 0.00000000 :BAN00035: 35 0.678153 0.857321 0.00000000 :BAN00036: 36 0.679489 0.877133 0.00000000 :BAN00037: 37 0.699245 0.914514 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2594 0.0328 2.1655 4.3544 0.0000 1.3543 1.1909 1.2987 2.4156 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.1996 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.387831 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7417 0.1770 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.443194 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.100710491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422493410 Ry :2S 001: 2S -59.346738669 Ry :2PP001: 2P* -51.048890790 Ry :2P 001: 2P -50.131474094 Ry :3S 001: 3S -6.017683306 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.031 0.000 0.000 -859.031 :1S 002: 1S -2322.268045981 Ry :2S 002: 2S -355.324304324 Ry :2PP002: 2P* -332.849448102 Ry :2P 002: 2P -312.674509057 Ry :3S 002: 3S -70.068575447 Ry :3PP002: 3P* -60.830715613 Ry :3P 002: 3P -57.070408243 Ry :3DD002: 3D* -40.782273302 Ry :3D 002: 3D -39.995991091 Ry :4S 002: 4S -11.267997273 Ry :4PP002: 4P* -8.094235890 Ry :4P 002: 4P -7.380798607 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858021 0.000000 14883.115393 14888.973414 :RTO002: 2 114.702585 0.000000 226135.404582 226250.107167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0003567 for atom 1 spin 1) 0.0002069 :BIG check (qbig,qrms,qtot) 0.119D-03 0.181D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37592 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000874 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.7046 Expected 0.5050 Next 0.6103 All 0.4525 :INFO : Bounds 0.284D+00 0.200D+00 0.164D+00 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 4.716 RED 0.705 PRED 0.505 NEXT 0.610 :INFO : DMIXM and Projections 0.164D+00 0.610D+00 :DIRP : |BROYD|= 0.583D-03 |PRATT|= 0.242D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.329D-02 |PRATT|= 0.883D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.190 0.000 0.000 -49.190 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.190 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.190000000 partial forces ------- FeTe.scf0 -------- --------- :ITE669:669. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.34458 *10**21 V / m**2 V20 TOT/SRF= -0.29841 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17229 0.00000 0.00000 0.17229 0.00000 0.00000 0.00000 0.17229 0.00000 0.00000 0.17229 0.00000 0.00000 0.00000 -0.34458 0.00000 0.00000 -0.34458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.41028 *10**21 V / m**2 V20 TOT/SRF= -7.28351 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20514 0.00000 0.00000 4.20514 0.00000 0.00000 0.00000 4.20514 0.00000 0.00000 4.20514 0.00000 0.00000 0.00000 -8.41028 0.00000 0.00000 -8.41028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.196 0.000 0.000 810.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4458905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398137E-03 :DEN : DENSITY INTEGRALS = -12809.002876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48960 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48960 -0.73358 v5,v5c,v5x 0.12988 0.64128 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71250 -0.70151 v5,v5c,v5x 0.01100 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293581 -3.5293581 -3.5221232 -3.5221232 -3.5205610 :EIG00006: -3.5189593 -2.2575653 -2.2575400 -2.2563272 -2.2562380 :EIG00011: -2.2560918 -2.2560918 -2.2558474 -2.2558474 -2.2547471 :EIG00016: -2.2547051 -0.4891087 -0.3860917 0.0059189 0.1518743 :EIG00021: 0.1872877 0.1872877 0.2043363 0.2762220 0.2762220 :EIG00026: 0.2852945 0.3166872 0.3705737 0.3892252 0.3892252 :EIG00031: 0.4142014 0.4576858 0.5912014 0.5912014 0.6901599 :EIG00036: 0.7931066 0.7965960 0.8607775 0.8607775 0.8679177 :EIG00041: 1.1333469 1.1475224 1.1559335 1.3369590 1.3369590 :EIG00046: 1.3716158 1.4052553 1.4335648 1.4335648 1.4612524 :EIG00051: 1.5464168 1.5464168 1.6408515 1.6982343 1.7050245 :EIG00056: 1.7050245 1.7075864 1.7298148 1.7628866 1.8655036 :EIG00061: 1.9272241 1.9272241 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155627 0.210251 2.00000000 :BAN00023: 23 0.181211 0.225026 2.00000000 :BAN00024: 24 0.209303 0.291108 2.00000000 :BAN00025: 25 0.238582 0.291108 2.00000000 :BAN00026: 26 0.239211 0.321960 2.00000000 :BAN00027: 27 0.264440 0.329143 2.00000000 :BAN00028: 28 0.272916 0.370583 1.96164715 :BAN00029: 29 0.314046 0.400260 1.89409910 :BAN00030: 30 0.314963 0.413532 1.81825110 :BAN00031: 31 0.345699 0.471131 0.21085918 :BAN00032: 32 0.346264 0.484542 0.11514348 :BAN00033: 33 0.420193 0.591201 0.00000000 :BAN00034: 34 0.420313 0.591201 0.00000000 :BAN00035: 35 0.678173 0.857328 0.00000000 :BAN00036: 36 0.679509 0.877139 0.00000000 :BAN00037: 37 0.699244 0.914522 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2592 0.0328 2.1655 4.3544 0.0000 1.3540 1.1913 1.2989 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.1994 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.348556 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027404 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7418 0.1770 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.442587 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099702547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422493478 Ry :2S 001: 2S -59.346697252 Ry :2PP001: 2P* -51.048853991 Ry :2P 001: 2P -50.131436899 Ry :3S 001: 3S -6.017633917 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.987 0.000 0.000 -858.987 :1S 002: 1S -2322.268058043 Ry :2S 002: 2S -355.324314189 Ry :2PP002: 2P* -332.849458462 Ry :2P 002: 2P -312.674519274 Ry :3S 002: 3S -70.068581267 Ry :3PP002: 3P* -60.830721599 Ry :3P 002: 3P -57.070414088 Ry :3DD002: 3D* -40.782279600 Ry :3D 002: 3D -39.995997335 Ry :4S 002: 4S -11.268000773 Ry :4PP002: 4P* -8.094239340 Ry :4P 002: 4P -7.380802000 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858021 0.000000 14883.115286 14888.973307 :RTO002: 2 114.703159 0.000000 226135.405410 226250.108569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000858 :DIS : CHARGE DISTANCE ( 0.0001627 for atom 1 spin 1) 0.0001243 :BIG check (qbig,qrms,qtot) 0.542D-04 0.920D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37593 DISTAN 0.0000400 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000578 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.7297 Expected 0.6103 Next 0.4375 All 0.6709 :INFO : Bounds 0.244D+00 0.200D+00 0.229D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.513 RED 0.730 PRED 0.610 NEXT 0.438 :INFO : DMIXM and Projections 0.200D+00 0.438D+00 :DIRP : |BROYD|= 0.971D-03 |PRATT|= 0.224D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.721D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.791 0.000 0.000 -48.791 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.791 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.791000000 partial forces ------- FeTe.scf0 -------- --------- :ITE670:670. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34198 *10**21 V / m**2 V20 TOT/SRF= -0.29617 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17099 0.00000 0.00000 0.17099 0.00000 0.00000 0.00000 0.17099 0.00000 0.00000 0.17099 0.00000 0.00000 0.00000 -0.34198 0.00000 0.00000 -0.34198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.41587 *10**21 V / m**2 V20 TOT/SRF= -7.28836 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20794 0.00000 0.00000 4.20794 0.00000 0.00000 0.00000 4.20794 0.00000 0.00000 4.20794 0.00000 0.00000 0.00000 -8.41587 0.00000 0.00000 -8.41587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.584 0.000 0.000 811.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394665E-03 :DEN : DENSITY INTEGRALS = -12809.005098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48959 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48959 -0.73361 v5,v5c,v5x 0.12989 0.64129 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293578 -3.5293578 -3.5221228 -3.5221228 -3.5205615 :EIG00006: -3.5189598 -2.2575480 -2.2575226 -2.2563099 -2.2562207 :EIG00011: -2.2560713 -2.2560713 -2.2558269 -2.2558269 -2.2547237 :EIG00016: -2.2546817 -0.4891021 -0.3860844 0.0059255 0.1518788 :EIG00021: 0.1872882 0.1872882 0.2043340 0.2762245 0.2762245 :EIG00026: 0.2852978 0.3166896 0.3705763 0.3892252 0.3892252 :EIG00031: 0.4141999 0.4576971 0.5912054 0.5912054 0.6901660 :EIG00036: 0.7931140 0.7966006 0.8607810 0.8607810 0.8679209 :EIG00041: 1.1333550 1.1475273 1.1559406 1.3369610 1.3369610 :EIG00046: 1.3716261 1.4052565 1.4335685 1.4335685 1.4612503 :EIG00051: 1.5464249 1.5464249 1.6408679 1.6982441 1.7050276 :EIG00056: 1.7050276 1.7075909 1.7298162 1.7629032 1.8655126 :EIG00061: 1.9272244 1.9272244 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155634 0.210259 2.00000000 :BAN00023: 23 0.181214 0.225030 2.00000000 :BAN00024: 24 0.209311 0.291110 2.00000000 :BAN00025: 25 0.238580 0.291110 2.00000000 :BAN00026: 26 0.239211 0.321962 2.00000000 :BAN00027: 27 0.264441 0.329149 2.00000000 :BAN00028: 28 0.272917 0.370586 1.96164042 :BAN00029: 29 0.314048 0.400260 1.89407984 :BAN00030: 30 0.314965 0.413532 1.81827589 :BAN00031: 31 0.345697 0.471136 0.21086505 :BAN00032: 32 0.346263 0.484547 0.11513880 :BAN00033: 33 0.420196 0.591205 0.00000000 :BAN00034: 34 0.420315 0.591205 0.00000000 :BAN00035: 35 0.678177 0.857337 0.00000000 :BAN00036: 36 0.679513 0.877148 0.00000000 :BAN00037: 37 0.699248 0.914527 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2592 0.0328 2.1655 4.3544 0.0000 1.3540 1.1913 1.2989 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1994 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.349487 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7418 0.1770 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.440638 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099219189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422523255 Ry :2S 001: 2S -59.346710636 Ry :2PP001: 2P* -51.048869368 Ry :2P 001: 2P -50.131452106 Ry :3S 001: 3S -6.017633692 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.741 0.000 0.000 -859.741 :1S 002: 1S -2322.268026797 Ry :2S 002: 2S -355.324282911 Ry :2PP002: 2P* -332.849427259 Ry :2P 002: 2P -312.674488057 Ry :3S 002: 3S -70.068550643 Ry :3PP002: 3P* -60.830690923 Ry :3P 002: 3P -57.070383541 Ry :3DD002: 3D* -40.782248835 Ry :3D 002: 3D -39.995966602 Ry :4S 002: 4S -11.267977930 Ry :4PP002: 4P* -8.094217058 Ry :4P 002: 4P -7.380780158 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858079 0.000000 14883.114560 14888.972638 :RTO002: 2 114.702816 0.000000 226135.405351 226250.108167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000468 :DIS : CHARGE DISTANCE ( 0.0001061 for atom 1 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.354D-04 0.580D-04 0.764D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37617 DISTAN 0.0000162 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000265 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.4324 Expected 0.4375 Next 0.1530 All 0.4537 :INFO : Bounds 0.400D+00 0.200D+00 0.654D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.394 RED 0.432 PRED 0.438 NEXT 0.153 :INFO : DMIXM and Projections 0.200D+00 0.153D+00 :DIRP : |BROYD|= 0.364D-03 |PRATT|= 0.884D-04 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.326D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713122 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.157 0.000 0.000 -48.157 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.157 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.157000000 partial forces ------- FeTe.scf0 -------- --------- :ITE671:671. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34248 *10**21 V / m**2 V20 TOT/SRF= -0.29659 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17124 0.00000 0.00000 0.17124 0.00000 0.00000 0.00000 0.17124 0.00000 0.00000 0.17124 0.00000 0.00000 0.00000 -0.34248 0.00000 0.00000 -0.34248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.39784 *10**21 V / m**2 V20 TOT/SRF= -7.27274 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19892 0.00000 0.00000 4.19892 0.00000 0.00000 0.00000 4.19892 0.00000 0.00000 4.19892 0.00000 0.00000 0.00000 -8.39784 0.00000 0.00000 -8.39784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.537 0.000 0.000 811.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396321E-03 :DEN : DENSITY INTEGRALS = -12809.003870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73362 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293673 -3.5293673 -3.5221325 -3.5221325 -3.5205807 :EIG00006: -3.5189790 -2.2575455 -2.2575202 -2.2563075 -2.2562182 :EIG00011: -2.2560701 -2.2560701 -2.2558257 -2.2558257 -2.2547226 :EIG00016: -2.2546806 -0.4891015 -0.3860840 0.0059277 0.1518783 :EIG00021: 0.1872796 0.1872796 0.2043282 0.2762184 0.2762184 :EIG00026: 0.2852853 0.3166744 0.3705709 0.3892177 0.3892177 :EIG00031: 0.4141910 0.4576953 0.5912004 0.5912004 0.6901644 :EIG00036: 0.7931091 0.7965970 0.8607828 0.8607828 0.8679143 :EIG00041: 1.1333497 1.1475261 1.1559431 1.3369606 1.3369606 :EIG00046: 1.3716319 1.4052566 1.4335685 1.4335685 1.4612506 :EIG00051: 1.5464232 1.5464232 1.6408527 1.6982419 1.7050256 :EIG00056: 1.7050256 1.7075883 1.7298154 1.7628927 1.8655143 :EIG00061: 1.9272252 1.9272252 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155635 0.210256 2.00000000 :BAN00023: 23 0.181209 0.225027 2.00000000 :BAN00024: 24 0.209306 0.291102 2.00000000 :BAN00025: 25 0.238574 0.291102 2.00000000 :BAN00026: 26 0.239202 0.321947 2.00000000 :BAN00027: 27 0.264436 0.329139 2.00000000 :BAN00028: 28 0.272908 0.370580 1.96163594 :BAN00029: 29 0.314038 0.400254 1.89405050 :BAN00030: 30 0.314957 0.413527 1.81829271 :BAN00031: 31 0.345684 0.471130 0.21089183 :BAN00032: 32 0.346249 0.484542 0.11512901 :BAN00033: 33 0.420185 0.591200 0.00000000 :BAN00034: 34 0.420305 0.591200 0.00000000 :BAN00035: 35 0.678169 0.857336 0.00000000 :BAN00036: 36 0.679506 0.877146 0.00000000 :BAN00037: 37 0.699248 0.914524 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1655 4.3544 0.0000 1.3540 1.1912 1.2989 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.1995 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.352336 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7418 0.1770 0.0544 0.2600 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.441307 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099482794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422521601 Ry :2S 001: 2S -59.346718648 Ry :2PP001: 2P* -51.048876181 Ry :2P 001: 2P -50.131459030 Ry :3S 001: 3S -6.017646852 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.714 0.000 0.000 -859.714 :1S 002: 1S -2322.268053153 Ry :2S 002: 2S -355.324303886 Ry :2PP002: 2P* -332.849449437 Ry :2P 002: 2P -312.674509882 Ry :3S 002: 3S -70.068560409 Ry :3PP002: 3P* -60.830701160 Ry :3P 002: 3P -57.070393319 Ry :3DD002: 3D* -40.782259989 Ry :3D 002: 3D -39.995977591 Ry :4S 002: 4S -11.267977474 Ry :4PP002: 4P* -8.094216311 Ry :4P 002: 4P -7.380779126 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858086 0.000000 14883.114866 14888.972951 :RTO002: 2 114.702526 0.000000 226135.406120 226250.108646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713122 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000245 for atom 1 spin 1) 0.0000133 :BIG check (qbig,qrms,qtot) 0.816D-05 0.123D-04 0.133D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37606 DISTAN 0.0000039 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.2142 Expected 0.1530 Next 0.5321 All 0.1847 :INFO : Bounds 0.400D+00 0.200D+00 0.188D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 4.191 RED 0.214 PRED 0.153 NEXT 0.532 :INFO : DMIXM and Projections 0.188D+00 0.532D+00 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.193D-04 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.650D-04 |PRATT|= 0.564D-04 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.177 0.000 0.000 -48.177 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.177 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.177000000 partial forces ------- FeTe.scf0 -------- --------- :ITE672:672. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34276 *10**21 V / m**2 V20 TOT/SRF= -0.29684 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17138 0.00000 0.00000 0.17138 0.00000 0.00000 0.00000 0.17138 0.00000 0.00000 0.17138 0.00000 0.00000 0.00000 -0.34276 0.00000 0.00000 -0.34276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.39561 *10**21 V / m**2 V20 TOT/SRF= -7.27081 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19781 0.00000 0.00000 4.19781 0.00000 0.00000 0.00000 4.19781 0.00000 0.00000 4.19781 0.00000 0.00000 0.00000 -8.39561 0.00000 0.00000 -8.39561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.464 0.000 0.000 811.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396568E-03 :DEN : DENSITY INTEGRALS = -12809.003706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73362 v5,v5c,v5x 0.12989 0.64128 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293690 -3.5293690 -3.5221342 -3.5221342 -3.5205814 :EIG00006: -3.5189796 -2.2575464 -2.2575211 -2.2563083 -2.2562191 :EIG00011: -2.2560713 -2.2560713 -2.2558269 -2.2558269 -2.2547239 :EIG00016: -2.2546819 -0.4891018 -0.3860844 0.0059274 0.1518774 :EIG00021: 0.1872789 0.1872789 0.2043269 0.2762177 0.2762177 :EIG00026: 0.2852845 0.3166735 0.3705694 0.3892171 0.3892171 :EIG00031: 0.4141894 0.4576946 0.5911998 0.5911998 0.6901639 :EIG00036: 0.7931082 0.7965968 0.8607826 0.8607826 0.8679140 :EIG00041: 1.1333490 1.1475257 1.1559432 1.3369605 1.3369605 :EIG00046: 1.3716317 1.4052564 1.4335683 1.4335683 1.4612506 :EIG00051: 1.5464227 1.5464227 1.6408513 1.6982417 1.7050253 :EIG00056: 1.7050253 1.7075879 1.7298149 1.7628914 1.8655140 :EIG00061: 1.9272252 1.9272252 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155635 0.210256 2.00000000 :BAN00023: 23 0.181208 0.225026 2.00000000 :BAN00024: 24 0.209306 0.291101 2.00000000 :BAN00025: 25 0.238573 0.291101 2.00000000 :BAN00026: 26 0.239201 0.321946 2.00000000 :BAN00027: 27 0.264435 0.329138 2.00000000 :BAN00028: 28 0.272907 0.370579 1.96163523 :BAN00029: 29 0.314037 0.400253 1.89405619 :BAN00030: 30 0.314956 0.413527 1.81829215 :BAN00031: 31 0.345683 0.471129 0.21088879 :BAN00032: 32 0.346248 0.484541 0.11512764 :BAN00033: 33 0.420184 0.591200 0.00000000 :BAN00034: 34 0.420304 0.591200 0.00000000 :BAN00035: 35 0.678168 0.857335 0.00000000 :BAN00036: 36 0.679505 0.877146 0.00000000 :BAN00037: 37 0.699247 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1655 4.3544 0.0000 1.3540 1.1912 1.2989 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1816 6.1995 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.352073 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7418 0.1770 0.0544 0.2600 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.441469 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099541189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8778846269 = 26.1741261273 sum_i Sigma_oo(i)*n(i)/2= 81.914415808 *n/2= 81.912512198 :EORB -0.740076667478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422519525 Ry :2S 001: 2S -59.346718401 Ry :2PP001: 2P* -51.048875691 Ry :2P 001: 2P -50.131458563 Ry :3S 001: 3S -6.017648204 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.659 0.000 0.000 -859.659 :1S 002: 1S -2322.268054842 Ry :2S 002: 2S -355.324305623 Ry :2PP002: 2P* -332.849451166 Ry :2P 002: 2P -312.674511613 Ry :3S 002: 3S -70.068562128 Ry :3PP002: 3P* -60.830702882 Ry :3P 002: 3P -57.070395034 Ry :3DD002: 3D* -40.782261716 Ry :3D 002: 3D -39.995979317 Ry :4S 002: 4S -11.267978749 Ry :4PP002: 4P* -8.094217553 Ry :4P 002: 4P -7.380780343 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858083 0.000000 14883.114890 14888.972974 :RTO002: 2 114.702551 0.000000 226135.406105 226250.108656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000168 for atom 1 spin 1) 0.0000096 :BIG check (qbig,qrms,qtot) 0.559D-05 0.847D-05 0.958D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000030 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.7917 Expected 0.5321 Next 0.1762 All 0.8210 :INFO : Bounds 0.229D+00 0.200D+00 0.568D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.051 RED 0.792 PRED 0.532 NEXT 0.176 :INFO : DMIXM and Projections 0.200D+00 0.176D+00 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.150D-04 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.491D-04 ANGLE= 36.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.195 0.000 0.000 -48.195 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.195 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.195000000 partial forces ------- FeTe.scf0 -------- --------- :ITE673:673. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34246 *10**21 V / m**2 V20 TOT/SRF= -0.29658 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17123 0.00000 0.00000 0.17123 0.00000 0.00000 0.00000 0.17123 0.00000 0.00000 0.17123 0.00000 0.00000 0.00000 -0.34246 0.00000 0.00000 -0.34246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39356 *10**21 V / m**2 V20 TOT/SRF= -7.26904 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19678 0.00000 0.00000 4.19678 0.00000 0.00000 0.00000 4.19678 0.00000 0.00000 4.19678 0.00000 0.00000 0.00000 -8.39356 0.00000 0.00000 -8.39356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.351 0.000 0.000 811.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396818E-03 :DEN : DENSITY INTEGRALS = -12809.003631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64128 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293709 -3.5293709 -3.5221361 -3.5221361 -3.5205829 :EIG00006: -3.5189811 -2.2575479 -2.2575225 -2.2563098 -2.2562205 :EIG00011: -2.2560731 -2.2560731 -2.2558287 -2.2558287 -2.2547258 :EIG00016: -2.2546838 -0.4891025 -0.3860853 0.0059268 0.1518763 :EIG00021: 0.1872779 0.1872779 0.2043255 0.2762168 0.2762168 :EIG00026: 0.2852833 0.3166723 0.3705676 0.3892161 0.3892161 :EIG00031: 0.4141876 0.4576936 0.5911989 0.5911989 0.6901634 :EIG00036: 0.7931072 0.7965967 0.8607822 0.8607822 0.8679138 :EIG00041: 1.1333484 1.1475253 1.1559435 1.3369605 1.3369605 :EIG00046: 1.3716313 1.4052562 1.4335678 1.4335678 1.4612506 :EIG00051: 1.5464219 1.5464219 1.6408503 1.6982416 1.7050251 :EIG00056: 1.7050251 1.7075873 1.7298142 1.7628904 1.8655136 :EIG00061: 1.9272251 1.9272251 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155634 0.210254 2.00000000 :BAN00023: 23 0.181208 0.225026 2.00000000 :BAN00024: 24 0.209305 0.291100 2.00000000 :BAN00025: 25 0.238572 0.291100 2.00000000 :BAN00026: 26 0.239200 0.321945 2.00000000 :BAN00027: 27 0.264434 0.329137 2.00000000 :BAN00028: 28 0.272906 0.370577 1.96163438 :BAN00029: 29 0.314036 0.400252 1.89406141 :BAN00030: 30 0.314954 0.413526 1.81829144 :BAN00031: 31 0.345681 0.471128 0.21088659 :BAN00032: 32 0.346246 0.484540 0.11512618 :BAN00033: 33 0.420183 0.591199 0.00000000 :BAN00034: 34 0.420303 0.591199 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679504 0.877145 0.00000000 :BAN00037: 37 0.699247 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231184 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489466 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099743963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422516912 Ry :2S 001: 2S -59.346718065 Ry :2PP001: 2P* -51.048875042 Ry :2P 001: 2P -50.131457943 Ry :3S 001: 3S -6.017650067 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.568 0.000 0.000 -859.568 :1S 002: 1S -2322.268052349 Ry :2S 002: 2S -355.324304186 Ry :2PP002: 2P* -332.849449501 Ry :2P 002: 2P -312.674510015 Ry :3S 002: 3S -70.068562640 Ry :3PP002: 3P* -60.830703314 Ry :3P 002: 3P -57.070395537 Ry :3DD002: 3D* -40.782261996 Ry :3D 002: 3D -39.995979623 Ry :4S 002: 4S -11.267980408 Ry :4PP002: 4P* -8.094219221 Ry :4P 002: 4P -7.380782026 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856720 0.000000 14883.114881 14888.971601 :RTO002: 2 114.699572 0.000000 226135.405895 226250.105468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000443 :DIS : CHARGE DISTANCE ( 0.0006712 for atom 1 spin 1) 0.0003578 :BIG check (qbig,qrms,qtot) 0.224D-03 0.336D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0000493 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002223 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 41.5377 Expected 0.1762 Next 0.0100 All 53.8004 :INFO : Bounds 0.100D+00 0.200D+00 0.995D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 41.538 PRED 0.176 NEXT 0.010 :INFO : DMIXM and Projections 0.100D+00 0.100D-01 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.127D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.132D-02 ANGLE= 93.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.217 0.000 0.000 -48.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.217000000 partial forces ------- FeTe.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34267 *10**21 V / m**2 V20 TOT/SRF= -0.29676 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17134 0.00000 0.00000 0.17134 0.00000 0.00000 0.00000 0.17134 0.00000 0.00000 0.17134 0.00000 0.00000 0.00000 -0.34267 0.00000 0.00000 -0.34267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.39678 *10**21 V / m**2 V20 TOT/SRF= -7.27182 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19839 0.00000 0.00000 4.19839 0.00000 0.00000 0.00000 4.19839 0.00000 0.00000 4.19839 0.00000 0.00000 0.00000 -8.39678 0.00000 0.00000 -8.39678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.455 0.000 0.000 811.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396486E-03 :DEN : DENSITY INTEGRALS = -12809.003847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73362 v5,v5c,v5x 0.12989 0.64128 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293661 -3.5293661 -3.5221313 -3.5221313 -3.5205785 :EIG00006: -3.5189768 -2.2575467 -2.2575214 -2.2563087 -2.2562195 :EIG00011: -2.2560715 -2.2560715 -2.2558271 -2.2558271 -2.2547241 :EIG00016: -2.2546820 -0.4891019 -0.3860845 0.0059276 0.1518789 :EIG00021: 0.1872806 0.1872806 0.2043293 0.2762189 0.2762189 :EIG00026: 0.2852865 0.3166759 0.3705719 0.3892186 0.3892186 :EIG00031: 0.4141922 0.4576947 0.5912005 0.5912005 0.6901642 :EIG00036: 0.7931090 0.7965974 0.8607828 0.8607828 0.8679145 :EIG00041: 1.1333496 1.1475259 1.1559432 1.3369609 1.3369609 :EIG00046: 1.3716312 1.4052564 1.4335681 1.4335681 1.4612507 :EIG00051: 1.5464229 1.5464229 1.6408518 1.6982418 1.7050254 :EIG00056: 1.7050254 1.7075884 1.7298153 1.7628920 1.8655141 :EIG00061: 1.9272254 1.9272254 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155635 0.210256 2.00000000 :BAN00023: 23 0.181209 0.225027 2.00000000 :BAN00024: 24 0.209306 0.291102 2.00000000 :BAN00025: 25 0.238575 0.291102 2.00000000 :BAN00026: 26 0.239204 0.321949 2.00000000 :BAN00027: 27 0.264437 0.329140 2.00000000 :BAN00028: 28 0.272909 0.370581 1.96163719 :BAN00029: 29 0.314040 0.400254 1.89404995 :BAN00030: 30 0.314958 0.413528 1.81829103 :BAN00031: 31 0.345685 0.471130 0.21089147 :BAN00032: 32 0.346251 0.484542 0.11513036 :BAN00033: 33 0.420187 0.591201 0.00000000 :BAN00034: 34 0.420306 0.591201 0.00000000 :BAN00035: 35 0.678169 0.857336 0.00000000 :BAN00036: 36 0.679506 0.877146 0.00000000 :BAN00037: 37 0.699248 0.914524 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2600 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231272 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489122 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099595088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422520413 Ry :2S 001: 2S -59.346716938 Ry :2PP001: 2P* -51.048874526 Ry :2P 001: 2P -50.131457371 Ry :3S 001: 3S -6.017645264 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.656 0.000 0.000 -859.656 :1S 002: 1S -2322.268053167 Ry :2S 002: 2S -355.324304279 Ry :2PP002: 2P* -332.849449746 Ry :2P 002: 2P -312.674510215 Ry :3S 002: 3S -70.068561509 Ry :3PP002: 3P* -60.830702232 Ry :3P 002: 3P -57.070394415 Ry :3DD002: 3D* -40.782261006 Ry :3D 002: 3D -39.995978618 Ry :4S 002: 4S -11.267978875 Ry :4PP002: 4P* -8.094217705 Ry :4P 002: 4P -7.380780520 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856718 0.000000 14883.114899 14888.971617 :RTO002: 2 114.699523 0.000000 226135.406039 226250.105563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0006445 for atom 1 spin 1) 0.0003427 :BIG check (qbig,qrms,qtot) 0.215D-03 0.323D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000498 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002206 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.0011 Expected 0.0100 Next 0.0032 All 0.9923 :INFO : Bounds 0.101D+00 0.200D+00 0.308D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.292 RED 1.001 PRED 0.010 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.324D-02 :DIRP : |BROYD|= 0.783D-04 |PRATT|= 0.134D-03 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.132D-02 ANGLE= 103.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.201 0.000 0.000 -48.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.201000000 partial forces ------- FeTe.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34260 *10**21 V / m**2 V20 TOT/SRF= -0.29670 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17130 0.00000 0.00000 0.17130 0.00000 0.00000 0.00000 0.17130 0.00000 0.00000 0.17130 0.00000 0.00000 0.00000 -0.34260 0.00000 0.00000 -0.34260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39305 *10**21 V / m**2 V20 TOT/SRF= -7.26859 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19652 0.00000 0.00000 4.19652 0.00000 0.00000 0.00000 4.19652 0.00000 0.00000 4.19652 0.00000 0.00000 0.00000 -8.39305 0.00000 0.00000 -8.39305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.348 0.000 0.000 811.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396785E-03 :DEN : DENSITY INTEGRALS = -12809.003571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293741 -3.5293741 -3.5221393 -3.5221393 -3.5205841 :EIG00006: -3.5189824 -2.2575477 -2.2575224 -2.2563096 -2.2562204 :EIG00011: -2.2560732 -2.2560732 -2.2558287 -2.2558287 -2.2547258 :EIG00016: -2.2546838 -0.4891026 -0.3860853 0.0059264 0.1518744 :EIG00021: 0.1872767 0.1872767 0.2043227 0.2762159 0.2762159 :EIG00026: 0.2852822 0.3166710 0.3705645 0.3892151 0.3892151 :EIG00031: 0.4141845 0.4576936 0.5911985 0.5911985 0.6901632 :EIG00036: 0.7931064 0.7965965 0.8607817 0.8607817 0.8679139 :EIG00041: 1.1333482 1.1475251 1.1559435 1.3369602 1.3369602 :EIG00046: 1.3716313 1.4052562 1.4335679 1.4335679 1.4612505 :EIG00051: 1.5464218 1.5464218 1.6408509 1.6982419 1.7050251 :EIG00056: 1.7050251 1.7075868 1.7298136 1.7628906 1.8655134 :EIG00061: 1.9272247 1.9272247 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291098 2.00000000 :BAN00025: 25 0.238569 0.291098 2.00000000 :BAN00026: 26 0.239198 0.321943 2.00000000 :BAN00027: 27 0.264432 0.329136 2.00000000 :BAN00028: 28 0.272905 0.370574 1.96163211 :BAN00029: 29 0.314034 0.400251 1.89407558 :BAN00030: 30 0.314952 0.413525 1.81829080 :BAN00031: 31 0.345679 0.471127 0.21087823 :BAN00032: 32 0.346245 0.484539 0.11512328 :BAN00033: 33 0.420181 0.591198 0.00000000 :BAN00034: 34 0.420301 0.591198 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679504 0.877145 0.00000000 :BAN00037: 37 0.699246 0.914522 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.230699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489606 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099805197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422517396 Ry :2S 001: 2S -59.346719851 Ry :2PP001: 2P* -51.048876656 Ry :2P 001: 2P -50.131459572 Ry :3S 001: 3S -6.017652635 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.555 0.000 0.000 -859.555 :1S 002: 1S -2322.268051190 Ry :2S 002: 2S -355.324303287 Ry :2PP002: 2P* -332.849448547 Ry :2P 002: 2P -312.674509077 Ry :3S 002: 3S -70.068562224 Ry :3PP002: 3P* -60.830702878 Ry :3P 002: 3P -57.070395120 Ry :3DD002: 3D* -40.782261522 Ry :3D 002: 3D -39.995979156 Ry :4S 002: 4S -11.267980335 Ry :4PP002: 4P* -8.094219153 Ry :4P 002: 4P -7.380781965 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856727 0.000000 14883.114855 14888.971581 :RTO002: 2 114.699581 0.000000 226135.405865 226250.105446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000479 :DIS : CHARGE DISTANCE ( 0.0006847 for atom 1 spin 1) 0.0003663 :BIG check (qbig,qrms,qtot) 0.228D-03 0.343D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000495 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002244 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0056 Expected 0.0032 Next 0.0035 All 1.0172 :INFO : Bounds 0.991D-01 0.200D+00 0.282D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 1.006 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.991D-01 0.354D-02 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.134D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.132D-02 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.207 0.000 0.000 -48.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.207000000 partial forces ------- FeTe.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34206 *10**21 V / m**2 V20 TOT/SRF= -0.29623 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17103 0.00000 0.00000 0.17103 0.00000 0.00000 0.00000 0.17103 0.00000 0.00000 0.17103 0.00000 0.00000 0.00000 -0.34206 0.00000 0.00000 -0.34206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39359 *10**21 V / m**2 V20 TOT/SRF= -7.26906 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19679 0.00000 0.00000 4.19679 0.00000 0.00000 0.00000 4.19679 0.00000 0.00000 4.19679 0.00000 0.00000 0.00000 -8.39359 0.00000 0.00000 -8.39359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.358 0.000 0.000 811.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396818E-03 :DEN : DENSITY INTEGRALS = -12809.003662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293720 -3.5293720 -3.5221372 -3.5221372 -3.5205848 :EIG00006: -3.5189831 -2.2575478 -2.2575224 -2.2563097 -2.2562205 :EIG00011: -2.2560731 -2.2560731 -2.2558286 -2.2558286 -2.2547256 :EIG00016: -2.2546836 -0.4891026 -0.3860853 0.0059267 0.1518758 :EIG00021: 0.1872769 0.1872769 0.2043247 0.2762161 0.2762161 :EIG00026: 0.2852822 0.3166709 0.3705667 0.3892153 0.3892153 :EIG00031: 0.4141868 0.4576937 0.5911985 0.5911985 0.6901633 :EIG00036: 0.7931069 0.7965965 0.8607821 0.8607821 0.8679135 :EIG00041: 1.1333482 1.1475253 1.1559436 1.3369604 1.3369604 :EIG00046: 1.3716315 1.4052563 1.4335679 1.4335679 1.4612504 :EIG00051: 1.5464219 1.5464219 1.6408505 1.6982417 1.7050250 :EIG00056: 1.7050250 1.7075869 1.7298140 1.7628905 1.8655136 :EIG00061: 1.9272249 1.9272249 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291099 2.00000000 :BAN00025: 25 0.238571 0.291099 2.00000000 :BAN00026: 26 0.239199 0.321944 2.00000000 :BAN00027: 27 0.264433 0.329136 2.00000000 :BAN00028: 28 0.272905 0.370576 1.96163369 :BAN00029: 29 0.314035 0.400251 1.89406168 :BAN00030: 30 0.314953 0.413525 1.81829267 :BAN00031: 31 0.345680 0.471127 0.21088791 :BAN00032: 32 0.346245 0.484539 0.11512540 :BAN00033: 33 0.420182 0.591198 0.00000000 :BAN00034: 34 0.420302 0.591198 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679504 0.877145 0.00000000 :BAN00037: 37 0.699247 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231455 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489524 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099776442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422515554 Ry :2S 001: 2S -59.346718157 Ry :2PP001: 2P* -51.048874941 Ry :2P 001: 2P -50.131457859 Ry :3S 001: 3S -6.017651447 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.567 0.000 0.000 -859.567 :1S 002: 1S -2322.268050519 Ry :2S 002: 2S -355.324302744 Ry :2PP002: 2P* -332.849447977 Ry :2P 002: 2P -312.674508515 Ry :3S 002: 3S -70.068561917 Ry :3PP002: 3P* -60.830702561 Ry :3P 002: 3P -57.070394813 Ry :3DD002: 3D* -40.782261187 Ry :3D 002: 3D -39.995978825 Ry :4S 002: 4S -11.267980254 Ry :4PP002: 4P* -8.094219080 Ry :4P 002: 4P -7.380781900 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856725 0.000000 14883.114840 14888.971565 :RTO002: 2 114.699582 0.000000 226135.405819 226250.105401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0006793 for atom 1 spin 1) 0.0003628 :BIG check (qbig,qrms,qtot) 0.226D-03 0.340D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000490 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002220 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9897 Expected 0.0035 Next 0.0032 All 0.9895 :INFO : Bounds 0.100D+00 0.200D+00 0.310D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.442 RED 0.990 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.323D-02 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.135D-03 ANGLE= 137.0 DEGREES :DIRB : |BROYD|= 0.715D-04 |PRATT|= 0.133D-02 ANGLE= 151.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.209 0.000 0.000 -48.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.209000000 partial forces ------- FeTe.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34237 *10**21 V / m**2 V20 TOT/SRF= -0.29650 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17119 0.00000 0.00000 0.17119 0.00000 0.00000 0.00000 0.17119 0.00000 0.00000 0.17119 0.00000 0.00000 0.00000 -0.34237 0.00000 0.00000 -0.34237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39298 *10**21 V / m**2 V20 TOT/SRF= -7.26854 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19649 0.00000 0.00000 4.19649 0.00000 0.00000 0.00000 4.19649 0.00000 0.00000 4.19649 0.00000 0.00000 0.00000 -8.39298 0.00000 0.00000 -8.39298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.332 0.000 0.000 811.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396841E-03 :DEN : DENSITY INTEGRALS = -12809.003564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293735 -3.5293735 -3.5221387 -3.5221387 -3.5205847 :EIG00006: -3.5189830 -2.2575480 -2.2575227 -2.2563099 -2.2562207 :EIG00011: -2.2560734 -2.2560734 -2.2558290 -2.2558290 -2.2547261 :EIG00016: -2.2546841 -0.4891027 -0.3860854 0.0059265 0.1518749 :EIG00021: 0.1872767 0.1872767 0.2043234 0.2762159 0.2762159 :EIG00026: 0.2852819 0.3166707 0.3705652 0.3892150 0.3892150 :EIG00031: 0.4141852 0.4576934 0.5911983 0.5911983 0.6901632 :EIG00036: 0.7931065 0.7965964 0.8607818 0.8607818 0.8679137 :EIG00041: 1.1333481 1.1475251 1.1559435 1.3369603 1.3369603 :EIG00046: 1.3716312 1.4052561 1.4335677 1.4335677 1.4612505 :EIG00051: 1.5464217 1.5464217 1.6408504 1.6982417 1.7050250 :EIG00056: 1.7050250 1.7075869 1.7298137 1.7628904 1.8655135 :EIG00061: 1.9272248 1.9272248 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291098 2.00000000 :BAN00025: 25 0.238570 0.291098 2.00000000 :BAN00026: 26 0.239198 0.321943 2.00000000 :BAN00027: 27 0.264432 0.329136 2.00000000 :BAN00028: 28 0.272905 0.370574 1.96163268 :BAN00029: 29 0.314034 0.400251 1.89406992 :BAN00030: 30 0.314952 0.413525 1.81829135 :BAN00031: 31 0.345679 0.471127 0.21088218 :BAN00032: 32 0.346245 0.484539 0.11512387 :BAN00033: 33 0.420181 0.591198 0.00000000 :BAN00034: 34 0.420301 0.591198 0.00000000 :BAN00035: 35 0.678167 0.857334 0.00000000 :BAN00036: 36 0.679503 0.877145 0.00000000 :BAN00037: 37 0.699246 0.914522 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231012 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489592 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099806837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422516937 Ry :2S 001: 2S -59.346719595 Ry :2PP001: 2P* -51.048876377 Ry :2P 001: 2P -50.131459295 Ry :3S 001: 3S -6.017652472 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.547 0.000 0.000 -859.547 :1S 002: 1S -2322.268051129 Ry :2S 002: 2S -355.324303315 Ry :2PP002: 2P* -332.849448554 Ry :2P 002: 2P -312.674509090 Ry :3S 002: 3S -70.068562425 Ry :3PP002: 3P* -60.830703071 Ry :3P 002: 3P -57.070395320 Ry :3DD002: 3D* -40.782261702 Ry :3D 002: 3D -39.995979338 Ry :4S 002: 4S -11.267980633 Ry :4PP002: 4P* -8.094219452 Ry :4P 002: 4P -7.380782265 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856723 0.000000 14883.114863 14888.971587 :RTO002: 2 114.699587 0.000000 226135.405844 226250.105432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000468 :DIS : CHARGE DISTANCE ( 0.0006846 for atom 1 spin 1) 0.0003657 :BIG check (qbig,qrms,qtot) 0.228D-03 0.343D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0000493 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002237 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0071 Expected 0.0032 Next 0.0032 All 1.0075 :INFO : Bounds 0.994D-01 0.200D+00 0.312D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 1.007 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.994D-01 0.321D-02 :DIRP : |BROYD|= 0.337D-05 |PRATT|= 0.141D-03 ANGLE= 54.8 DEGREES :DIRB : |BROYD|= 0.140D-04 |PRATT|= 0.133D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.215 0.000 0.000 -48.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.215000000 partial forces ------- FeTe.scf0 -------- --------- :ITE678:678. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34238 *10**21 V / m**2 V20 TOT/SRF= -0.29651 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17119 0.00000 0.00000 0.17119 0.00000 0.00000 0.00000 0.17119 0.00000 0.00000 0.17119 0.00000 0.00000 0.00000 -0.34238 0.00000 0.00000 -0.34238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39292 *10**21 V / m**2 V20 TOT/SRF= -7.26848 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19646 0.00000 0.00000 4.19646 0.00000 0.00000 0.00000 4.19646 0.00000 0.00000 4.19646 0.00000 0.00000 0.00000 -8.39292 0.00000 0.00000 -8.39292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.336 0.000 0.000 811.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396843E-03 :DEN : DENSITY INTEGRALS = -12809.003588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293733 -3.5293733 -3.5221385 -3.5221385 -3.5205845 :EIG00006: -3.5189828 -2.2575480 -2.2575226 -2.2563099 -2.2562206 :EIG00011: -2.2560734 -2.2560734 -2.2558289 -2.2558289 -2.2547260 :EIG00016: -2.2546840 -0.4891027 -0.3860854 0.0059265 0.1518749 :EIG00021: 0.1872767 0.1872767 0.2043235 0.2762159 0.2762159 :EIG00026: 0.2852821 0.3166709 0.3705653 0.3892151 0.3892151 :EIG00031: 0.4141853 0.4576935 0.5911984 0.5911984 0.6901632 :EIG00036: 0.7931065 0.7965965 0.8607818 0.8607818 0.8679137 :EIG00041: 1.1333481 1.1475252 1.1559436 1.3369603 1.3369603 :EIG00046: 1.3716313 1.4052562 1.4335678 1.4335678 1.4612505 :EIG00051: 1.5464217 1.5464217 1.6408504 1.6982417 1.7050250 :EIG00056: 1.7050250 1.7075868 1.7298137 1.7628904 1.8655135 :EIG00061: 1.9272248 1.9272248 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291099 2.00000000 :BAN00025: 25 0.238570 0.291099 2.00000000 :BAN00026: 26 0.239199 0.321943 2.00000000 :BAN00027: 27 0.264432 0.329136 2.00000000 :BAN00028: 28 0.272905 0.370575 1.96163413 :BAN00029: 29 0.314034 0.400251 1.89407685 :BAN00030: 30 0.314953 0.413525 1.81829519 :BAN00031: 31 0.345679 0.471127 0.21088657 :BAN00032: 32 0.346245 0.484539 0.11512614 :BAN00033: 33 0.420182 0.591198 0.00000000 :BAN00034: 34 0.420301 0.591198 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679503 0.877145 0.00000000 :BAN00037: 37 0.699246 0.914522 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231003 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489592 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000002 :SUM : SUM OF EIGENVALUES = -83.099800712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422516149 Ry :2S 001: 2S -59.346718986 Ry :2PP001: 2P* -51.048875740 Ry :2P 001: 2P -50.131458661 Ry :3S 001: 3S -6.017652260 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.548 0.000 0.000 -859.548 :1S 002: 1S -2322.268051040 Ry :2S 002: 2S -355.324303241 Ry :2PP002: 2P* -332.849448478 Ry :2P 002: 2P -312.674509015 Ry :3S 002: 3S -70.068562363 Ry :3PP002: 3P* -60.830703010 Ry :3P 002: 3P -57.070395258 Ry :3DD002: 3D* -40.782261639 Ry :3D 002: 3D -39.995979276 Ry :4S 002: 4S -11.267980573 Ry :4PP002: 4P* -8.094219392 Ry :4P 002: 4P -7.380782205 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856725 0.000000 14883.114853 14888.971578 :RTO002: 2 114.699589 0.000000 226135.405839 226250.105428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000467 :DIS : CHARGE DISTANCE ( 0.0006839 for atom 1 spin 1) 0.0003653 :BIG check (qbig,qrms,qtot) 0.228D-03 0.343D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000492 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002235 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9987 Expected 0.0032 Next 0.0041 All 0.9990 :INFO : Bounds 0.995D-01 0.200D+00 0.246D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 0.999 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.995D-01 0.406D-02 :DIRP : |BROYD|= 0.213D-04 |PRATT|= 0.150D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.396D-04 |PRATT|= 0.133D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.212 0.000 0.000 -48.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.212000000 partial forces ------- FeTe.scf0 -------- --------- :ITE679:679. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34244 *10**21 V / m**2 V20 TOT/SRF= -0.29656 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17122 0.00000 0.00000 0.17122 0.00000 0.00000 0.00000 0.17122 0.00000 0.00000 0.17122 0.00000 0.00000 0.00000 -0.34244 0.00000 0.00000 -0.34244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39273 *10**21 V / m**2 V20 TOT/SRF= -7.26832 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19637 0.00000 0.00000 4.19637 0.00000 0.00000 0.00000 4.19637 0.00000 0.00000 4.19637 0.00000 0.00000 0.00000 -8.39273 0.00000 0.00000 -8.39273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.322 0.000 0.000 811.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396913E-03 :DEN : DENSITY INTEGRALS = -12809.003548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293734 -3.5293734 -3.5221386 -3.5221386 -3.5205848 :EIG00006: -3.5189831 -2.2575481 -2.2575227 -2.2563100 -2.2562207 :EIG00011: -2.2560735 -2.2560735 -2.2558291 -2.2558291 -2.2547262 :EIG00016: -2.2546842 -0.4891028 -0.3860855 0.0059264 0.1518748 :EIG00021: 0.1872766 0.1872766 0.2043235 0.2762158 0.2762158 :EIG00026: 0.2852818 0.3166706 0.3705652 0.3892150 0.3892150 :EIG00031: 0.4141853 0.4576933 0.5911983 0.5911983 0.6901631 :EIG00036: 0.7931063 0.7965963 0.8607818 0.8607818 0.8679135 :EIG00041: 1.1333479 1.1475251 1.1559435 1.3369602 1.3369602 :EIG00046: 1.3716313 1.4052562 1.4335678 1.4335678 1.4612505 :EIG00051: 1.5464216 1.5464216 1.6408500 1.6982415 1.7050250 :EIG00056: 1.7050250 1.7075867 1.7298137 1.7628900 1.8655133 :EIG00061: 1.9272248 1.9272248 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291098 2.00000000 :BAN00025: 25 0.238570 0.291098 2.00000000 :BAN00026: 26 0.239198 0.321943 2.00000000 :BAN00027: 27 0.264432 0.329136 2.00000000 :BAN00028: 28 0.272905 0.370575 1.96163278 :BAN00029: 29 0.314034 0.400251 1.89406930 :BAN00030: 30 0.314952 0.413525 1.81829131 :BAN00031: 31 0.345679 0.471127 0.21088261 :BAN00032: 32 0.346245 0.484539 0.11512400 :BAN00033: 33 0.420181 0.591198 0.00000000 :BAN00034: 34 0.420301 0.591198 0.00000000 :BAN00035: 35 0.678167 0.857334 0.00000000 :BAN00036: 36 0.679503 0.877145 0.00000000 :BAN00037: 37 0.699246 0.914522 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231055 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489628 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099809470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422515311 Ry :2S 001: 2S -59.346718668 Ry :2PP001: 2P* -51.048875358 Ry :2P 001: 2P -50.131458285 Ry :3S 001: 3S -6.017652404 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.543 0.000 0.000 -859.543 :1S 002: 1S -2322.268051992 Ry :2S 002: 2S -355.324304063 Ry :2PP002: 2P* -332.849449328 Ry :2P 002: 2P -312.674509856 Ry :3S 002: 3S -70.068562911 Ry :3PP002: 3P* -60.830703569 Ry :3P 002: 3P -57.070395805 Ry :3DD002: 3D* -40.782262222 Ry :3D 002: 3D -39.995979854 Ry :4S 002: 4S -11.267980784 Ry :4PP002: 4P* -8.094219589 Ry :4P 002: 4P -7.380782390 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856725 0.000000 14883.114863 14888.971588 :RTO002: 2 114.699584 0.000000 226135.405850 226250.105434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000473 :DIS : CHARGE DISTANCE ( 0.0006842 for atom 1 spin 1) 0.0003658 :BIG check (qbig,qrms,qtot) 0.228D-03 0.343D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0000493 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002237 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0011 Expected 0.0041 Next 0.0045 All 1.0008 :INFO : Bounds 0.994D-01 0.200D+00 0.225D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 5.236 RED 1.001 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.994D-01 0.445D-02 :DIRP : |BROYD|= 0.271D-04 |PRATT|= 0.160D-03 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.707D-04 |PRATT|= 0.133D-02 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.221 0.000 0.000 -48.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.221000000 partial forces ------- FeTe.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34240 *10**21 V / m**2 V20 TOT/SRF= -0.29652 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17120 0.00000 0.00000 0.17120 0.00000 0.00000 0.00000 0.17120 0.00000 0.00000 0.17120 0.00000 0.00000 0.00000 -0.34240 0.00000 0.00000 -0.34240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39343 *10**21 V / m**2 V20 TOT/SRF= -7.26892 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19671 0.00000 0.00000 4.19671 0.00000 0.00000 0.00000 4.19671 0.00000 0.00000 4.19671 0.00000 0.00000 0.00000 -8.39343 0.00000 0.00000 -8.39343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.389 0.000 0.000 811.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396784E-03 :DEN : DENSITY INTEGRALS = -12809.003638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48958 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293719 -3.5293719 -3.5221371 -3.5221371 -3.5205843 :EIG00006: -3.5189825 -2.2575472 -2.2575218 -2.2563091 -2.2562199 :EIG00011: -2.2560724 -2.2560724 -2.2558280 -2.2558280 -2.2547250 :EIG00016: -2.2546830 -0.4891024 -0.3860850 0.0059269 0.1518759 :EIG00021: 0.1872771 0.1872771 0.2043247 0.2762163 0.2762163 :EIG00026: 0.2852824 0.3166711 0.3705668 0.3892155 0.3892155 :EIG00031: 0.4141867 0.4576939 0.5911987 0.5911987 0.6901634 :EIG00036: 0.7931070 0.7965965 0.8607822 0.8607822 0.8679135 :EIG00041: 1.1333483 1.1475253 1.1559436 1.3369603 1.3369603 :EIG00046: 1.3716317 1.4052563 1.4335680 1.4335680 1.4612505 :EIG00051: 1.5464221 1.5464221 1.6408503 1.6982416 1.7050251 :EIG00056: 1.7050251 1.7075871 1.7298142 1.7628905 1.8655137 :EIG00061: 1.9272249 1.9272249 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155634 0.210254 2.00000000 :BAN00023: 23 0.181207 0.225025 2.00000000 :BAN00024: 24 0.209304 0.291099 2.00000000 :BAN00025: 25 0.238571 0.291099 2.00000000 :BAN00026: 26 0.239199 0.321944 2.00000000 :BAN00027: 27 0.264433 0.329137 2.00000000 :BAN00028: 28 0.272905 0.370576 1.96163332 :BAN00029: 29 0.314035 0.400252 1.89406058 :BAN00030: 30 0.314954 0.413525 1.81829197 :BAN00031: 31 0.345680 0.471128 0.21088601 :BAN00032: 32 0.346245 0.484540 0.11512482 :BAN00033: 33 0.420182 0.591199 0.00000000 :BAN00034: 34 0.420302 0.591199 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679504 0.877145 0.00000000 :BAN00037: 37 0.699247 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.231342 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489489 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099756049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422515910 Ry :2S 001: 2S -59.346718231 Ry :2PP001: 2P* -51.048875058 Ry :2P 001: 2P -50.131457972 Ry :3S 001: 3S -6.017651175 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.592 0.000 0.000 -859.592 :1S 002: 1S -2322.268052746 Ry :2S 002: 2S -355.324304328 Ry :2PP002: 2P* -332.849449700 Ry :2P 002: 2P -312.674510197 Ry :3S 002: 3S -70.068562265 Ry :3PP002: 3P* -60.830702960 Ry :3P 002: 3P -57.070395164 Ry :3DD002: 3D* -40.782261684 Ry :3D 002: 3D -39.995979304 Ry :4S 002: 4S -11.267979706 Ry :4PP002: 4P* -8.094218516 Ry :4P 002: 4P -7.380781317 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856727 0.000000 14883.114855 14888.971582 :RTO002: 2 114.699545 0.000000 226135.405953 226250.105498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000480 :DIS : CHARGE DISTANCE ( 0.0006776 for atom 1 spin 1) 0.0003628 :BIG check (qbig,qrms,qtot) 0.226D-03 0.340D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0000491 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002226 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.9961 Expected 0.0045 Next 0.0035 All 0.9952 :INFO : Bounds 0.999D-01 0.200D+00 0.282D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 5.832 RED 0.996 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.999D-01 0.354D-02 :DIRP : |BROYD|= 0.316D-04 |PRATT|= 0.178D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.133D-02 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.203 0.000 0.000 -48.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.203 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.203000000 partial forces ------- FeTe.scf0 -------- --------- :ITE681:681. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.34168 *10**21 V / m**2 V20 TOT/SRF= -0.29590 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17084 0.00000 0.00000 0.17084 0.00000 0.00000 0.00000 0.17084 0.00000 0.00000 0.17084 0.00000 0.00000 0.00000 -0.34168 0.00000 0.00000 -0.34168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.39391 *10**21 V / m**2 V20 TOT/SRF= -7.26934 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19695 0.00000 0.00000 4.19695 0.00000 0.00000 0.00000 4.19695 0.00000 0.00000 4.19695 0.00000 0.00000 0.00000 -8.39391 0.00000 0.00000 -8.39391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.379 0.000 0.000 811.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396843E-03 :DEN : DENSITY INTEGRALS = -12809.003732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48957 -0.73363 v5,v5c,v5x 0.12989 0.64129 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293702 -3.5293702 -3.5221354 -3.5221354 -3.5205853 :EIG00006: -3.5189836 -2.2575474 -2.2575220 -2.2563093 -2.2562201 :EIG00011: -2.2560726 -2.2560726 -2.2558281 -2.2558281 -2.2547251 :EIG00016: -2.2546831 -0.4891024 -0.3860852 0.0059271 0.1518769 :EIG00021: 0.1872771 0.1872771 0.2043263 0.2762163 0.2762163 :EIG00026: 0.2852822 0.3166709 0.3705686 0.3892155 0.3892155 :EIG00031: 0.4141888 0.4576941 0.5911987 0.5911987 0.6901634 :EIG00036: 0.7931074 0.7965965 0.8607825 0.8607825 0.8679133 :EIG00041: 1.1333484 1.1475256 1.1559439 1.3369604 1.3369604 :EIG00046: 1.3716319 1.4052565 1.4335681 1.4335681 1.4612504 :EIG00051: 1.5464222 1.5464222 1.6408502 1.6982417 1.7050251 :EIG00056: 1.7050251 1.7075870 1.7298146 1.7628903 1.8655138 :EIG00061: 1.9272252 1.9272252 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155634 0.210255 2.00000000 :BAN00023: 23 0.181207 0.225026 2.00000000 :BAN00024: 24 0.209305 0.291099 2.00000000 :BAN00025: 25 0.238572 0.291099 2.00000000 :BAN00026: 26 0.239200 0.321944 2.00000000 :BAN00027: 27 0.264434 0.329137 2.00000000 :BAN00028: 28 0.272905 0.370578 1.96163470 :BAN00029: 29 0.314035 0.400252 1.89404921 :BAN00030: 30 0.314954 0.413525 1.81829404 :BAN00031: 31 0.345680 0.471128 0.21089517 :BAN00032: 32 0.346245 0.484540 0.11512688 :BAN00033: 33 0.420183 0.591199 0.00000000 :BAN00034: 34 0.420302 0.591199 0.00000000 :BAN00035: 35 0.678167 0.857335 0.00000000 :BAN00036: 36 0.679504 0.877146 0.00000000 :BAN00037: 37 0.699247 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2601 0.0328 2.1655 4.3543 0.0000 1.3554 1.1928 1.3009 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4879 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.2003 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.232101 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7418 0.1770 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489462 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.099740851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422514972 Ry :2S 001: 2S -59.346717039 Ry :2PP001: 2P* -51.048873886 Ry :2P 001: 2P -50.131456799 Ry :3S 001: 3S -6.017650341 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.585 0.000 0.000 -859.585 :1S 002: 1S -2322.268050723 Ry :2S 002: 2S -355.324302827 Ry :2PP002: 2P* -332.849448089 Ry :2P 002: 2P -312.674508619 Ry :3S 002: 3S -70.068561705 Ry :3PP002: 3P* -60.830702361 Ry :3P 002: 3P -57.070394601 Ry :3DD002: 3D* -40.782261012 Ry :3D 002: 3D -39.995978645 Ry :4S 002: 4S -11.267979808 Ry :4PP002: 4P* -8.094218630 Ry :4P 002: 4P -7.380781444 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856727 0.000000 14883.114832 14888.971558 :RTO002: 2 114.699569 0.000000 226135.405798 226250.105366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000464 :DIS : CHARGE DISTANCE ( 0.0006731 for atom 1 spin 1) 0.0003598 :BIG check (qbig,qrms,qtot) 0.224D-03 0.337D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37605 DISTAN 0.0000485 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002199 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.656D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.9873 Expected 0.0035 Next 0.0812 All 0.9880 :INFO : Bounds 0.101D+00 0.200D+00 0.123D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 6.564 RED 0.987 PRED 0.004 NEXT 0.081 :INFO : DMIXM and Projections 0.101D+00 0.812D-01 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.200D-03 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.990D-02 |PRATT|= 0.133D-02 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.206 0.000 0.000 -48.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.206 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.206000000 partial forces ------- FeTe.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29603 *10**21 V / m**2 V20 TOT/SRF= -0.25637 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14802 0.00000 0.00000 0.14802 0.00000 0.00000 0.00000 0.14802 0.00000 0.00000 0.14802 0.00000 0.00000 0.00000 -0.29603 0.00000 0.00000 -0.29603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44645 *10**21 V / m**2 V20 TOT/SRF= -7.31484 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22322 0.00000 0.00000 4.22322 0.00000 0.00000 0.00000 4.22322 0.00000 0.00000 4.22322 0.00000 0.00000 0.00000 -8.44645 0.00000 0.00000 -8.44645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.484 0.000 0.000 812.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398087E-03 :DEN : DENSITY INTEGRALS = -12809.012317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48942 -0.73364 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71249 -0.70148 v5,v5c,v5x 0.01101 0.71249 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291695 -3.5291695 -3.5219427 -3.5219427 -3.5206217 :EIG00006: -3.5190219 -2.2575252 -2.2574999 -2.2562869 -2.2561977 :EIG00011: -2.2560391 -2.2560391 -2.2557946 -2.2557946 -2.2546887 :EIG00016: -2.2546467 -0.4890894 -0.3860739 0.0059589 0.1520007 :EIG00021: 0.1873070 0.1873070 0.2045058 0.2762427 0.2762427 :EIG00026: 0.2853012 0.3166876 0.3707746 0.3892485 0.3892485 :EIG00031: 0.4144071 0.4577256 0.5912198 0.5912198 0.6901745 :EIG00036: 0.7931635 0.7966035 0.8608237 0.8608237 0.8678996 :EIG00041: 1.1333659 1.1475504 1.1559662 1.3369722 1.3369722 :EIG00046: 1.3716607 1.4052762 1.4335884 1.4335884 1.4612454 :EIG00051: 1.5464470 1.5464470 1.6408379 1.6982438 1.7050299 :EIG00056: 1.7050299 1.7076004 1.7298646 1.7628839 1.8655279 :EIG00061: 1.9272511 1.9272511 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210313 2.00000000 :BAN00023: 23 0.181229 0.225055 2.00000000 :BAN00024: 24 0.209340 0.291131 2.00000000 :BAN00025: 25 0.238681 0.291131 2.00000000 :BAN00026: 26 0.239284 0.321970 2.00000000 :BAN00027: 27 0.264536 0.329169 2.00000000 :BAN00028: 28 0.272960 0.370784 1.96176559 :BAN00029: 29 0.314129 0.400282 1.89281926 :BAN00030: 30 0.315081 0.413553 1.81843179 :BAN00031: 31 0.345728 0.471177 0.21167284 :BAN00032: 32 0.346294 0.484583 0.11531053 :BAN00033: 33 0.420271 0.591220 0.00000000 :BAN00034: 34 0.420389 0.591220 0.00000000 :BAN00035: 35 0.678182 0.857360 0.00000000 :BAN00036: 36 0.679517 0.877171 0.00000000 :BAN00037: 37 0.699307 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2595 0.0328 2.1655 4.3543 0.0000 1.3557 1.1919 1.3003 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4577 0.1817 6.1997 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.296705 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7565 9.9766 0.0152 0.6056 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1494 1.7419 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.482428 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096147835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8604968902 = 26.1719522075 sum_i Sigma_oo(i)*n(i)/2= 81.900884462 *n/2= 81.8607380707 :EORB -0.73502196084 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422455626 Ry :2S 001: 2S -59.346596459 Ry :2PP001: 2P* -51.048760619 Ry :2P 001: 2P -50.131342892 Ry :3S 001: 3S -6.017523099 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.654 0.000 0.000 -860.654 :1S 002: 1S -2322.268010443 Ry :2S 002: 2S -355.324266289 Ry :2PP002: 2P* -332.849410985 Ry :2P 002: 2P -312.674471690 Ry :3S 002: 3S -70.068527638 Ry :3PP002: 3P* -60.830668171 Ry :3P 002: 3P -57.070360522 Ry :3DD002: 3D* -40.782226773 Ry :3D 002: 3D -39.995944443 Ry :4S 002: 4S -11.267948720 Ry :4PP002: 4P* -8.094187697 Ry :4P 002: 4P -7.380750645 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856760 0.000000 14883.113799 14888.970559 :RTO002: 2 114.699108 0.000000 226135.401245 226250.100352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000560 :DIS : CHARGE DISTANCE ( 0.0018440 for atom 1 spin 1) 0.0009500 :BIG check (qbig,qrms,qtot) 0.615D-03 0.922D-03 0.950D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37641 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003213 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.675D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 1.1668 Expected 0.0812 Next 0.5056 All 1.4483 :INFO : Bounds 0.698D-01 0.200D+00 0.198D+00 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 6.746 RED 1.167 PRED 0.081 NEXT 0.506 :INFO : DMIXM and Projections 0.698D-01 0.506D+00 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.109D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.581D-02 |PRATT|= 0.133D-02 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.170 0.000 0.000 -48.170 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.170 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.170000000 partial forces ------- FeTe.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.32019 *10**21 V / m**2 V20 TOT/SRF= -0.27729 0.00991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16009 0.00000 0.00000 0.16009 0.00000 0.00000 0.00000 0.16009 0.00000 0.00000 0.16009 0.00000 0.00000 0.00000 -0.32019 0.00000 0.00000 -0.32019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.42874 *10**21 V / m**2 V20 TOT/SRF= -7.29950 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21437 0.00000 0.00000 4.21437 0.00000 0.00000 0.00000 4.21437 0.00000 0.00000 4.21437 0.00000 0.00000 0.00000 -8.42874 0.00000 0.00000 -8.42874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.126 0.000 0.000 812.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395930E-03 :DEN : DENSITY INTEGRALS = -12809.010819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48948 -0.73362 v5,v5c,v5x 0.12989 0.64128 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71249 -0.70149 v5,v5c,v5x 0.01100 0.71249 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292150 -3.5292150 -3.5219884 -3.5219884 -3.5205477 :EIG00006: -3.5189478 -2.2575375 -2.2575121 -2.2562994 -2.2562102 :EIG00011: -2.2560551 -2.2560551 -2.2558107 -2.2558107 -2.2547058 :EIG00016: -2.2546638 -0.4890947 -0.3860782 0.0059484 0.1519670 :EIG00021: 0.1873224 0.1873224 0.2044565 0.2762509 0.2762509 :EIG00026: 0.2853272 0.3167205 0.3707199 0.3892594 0.3892594 :EIG00031: 0.4143471 0.4577128 0.5912235 0.5912235 0.6901739 :EIG00036: 0.7931524 0.7966077 0.8608077 0.8608077 0.8679088 :EIG00041: 1.1333659 1.1475412 1.1559529 1.3369708 1.3369708 :EIG00046: 1.3716410 1.4052655 1.4335762 1.4335762 1.4612481 :EIG00051: 1.5464397 1.5464397 1.6408490 1.6982409 1.7050281 :EIG00056: 1.7050281 1.7076027 1.7298480 1.7628954 1.8655254 :EIG00061: 1.9272421 1.9272421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155672 0.210301 2.00000000 :BAN00023: 23 0.181234 0.225048 2.00000000 :BAN00024: 24 0.209337 0.291145 2.00000000 :BAN00025: 25 0.238675 0.291145 2.00000000 :BAN00026: 26 0.239279 0.322000 2.00000000 :BAN00027: 27 0.264521 0.329180 2.00000000 :BAN00028: 28 0.272969 0.370729 1.96173520 :BAN00029: 29 0.314127 0.400291 1.89330325 :BAN00030: 30 0.315063 0.413561 1.81835013 :BAN00031: 31 0.345753 0.471175 0.21133252 :BAN00032: 32 0.346318 0.484581 0.11526627 :BAN00033: 33 0.420266 0.591224 0.00000000 :BAN00034: 34 0.420385 0.591224 0.00000000 :BAN00035: 35 0.678188 0.857353 0.00000000 :BAN00036: 36 0.679524 0.877164 0.00000000 :BAN00037: 37 0.699286 0.914544 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2588 0.0328 2.1656 4.3543 0.0000 1.3553 1.1911 1.2994 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.366300 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448194 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094668123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422397987 Ry :2S 001: 2S -59.346574970 Ry :2PP001: 2P* -51.048734491 Ry :2P 001: 2P -50.131317172 Ry :3S 001: 3S -6.017529345 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.304 0.000 0.000 -860.304 :1S 002: 1S -2322.268045317 Ry :2S 002: 2S -355.324294885 Ry :2PP002: 2P* -332.849440781 Ry :2P 002: 2P -312.674501126 Ry :3S 002: 3S -70.068547679 Ry :3PP002: 3P* -60.830688571 Ry :3P 002: 3P -57.070380613 Ry :3DD002: 3D* -40.782247742 Ry :3D 002: 3D -39.995965297 Ry :4S 002: 4S -11.267964027 Ry :4PP002: 4P* -8.094202972 Ry :4P 002: 4P -7.380765856 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857401 0.000000 14883.113705 14888.971107 :RTO002: 2 114.706084 0.000000 226135.405049 226250.111133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004818 :DIS : CHARGE DISTANCE ( 0.0020187 for atom 1 spin 1) 0.0012502 :BIG check (qbig,qrms,qtot) 0.673D-03 0.104D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37622 DISTAN 0.0000846 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003471 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.671D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.7804 Expected 0.5056 Next 0.4803 All 1.0923 :INFO : Bounds 0.639D-01 0.200D+00 0.208D+00 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 6.714 RED 1.780 PRED 0.506 NEXT 0.480 :INFO : DMIXM and Projections 0.639D-01 0.480D+00 :DIRP : |BROYD|= 0.682D-03 |PRATT|= 0.226D-03 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.133D-02 ANGLE= 86.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.178 0.000 0.000 -48.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.178000000 partial forces ------- FeTe.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.31086 *10**21 V / m**2 V20 TOT/SRF= -0.26921 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15543 0.00000 0.00000 0.15543 0.00000 0.00000 0.00000 0.15543 0.00000 0.00000 0.15543 0.00000 0.00000 0.00000 -0.31086 0.00000 0.00000 -0.31086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.42182 *10**21 V / m**2 V20 TOT/SRF= -7.29351 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21091 0.00000 0.00000 4.21091 0.00000 0.00000 0.00000 4.21091 0.00000 0.00000 4.21091 0.00000 0.00000 0.00000 -8.42182 0.00000 0.00000 -8.42182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.497 0.000 0.000 811.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453378E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397940E-03 :DEN : DENSITY INTEGRALS = -12809.010433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22309 -0.48944 -0.73364 v5,v5c,v5x 0.12989 0.64128 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71249 -0.70149 v5,v5c,v5x 0.01100 0.71249 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292023 -3.5292023 -3.5219757 -3.5219757 -3.5205724 :EIG00006: -3.5189726 -2.2575469 -2.2575216 -2.2563086 -2.2562194 :EIG00011: -2.2560651 -2.2560651 -2.2558207 -2.2558207 -2.2547157 :EIG00016: -2.2546737 -0.4890971 -0.3860821 0.0059504 0.1519791 :EIG00021: 0.1873172 0.1873172 0.2044734 0.2762463 0.2762463 :EIG00026: 0.2853168 0.3167087 0.3707371 0.3892547 0.3892547 :EIG00031: 0.4143654 0.4577100 0.5912171 0.5912171 0.6901730 :EIG00036: 0.7931536 0.7966059 0.8608128 0.8608128 0.8679038 :EIG00041: 1.1333626 1.1475419 1.1559571 1.3369739 1.3369739 :EIG00046: 1.3716419 1.4052655 1.4335751 1.4335751 1.4612478 :EIG00051: 1.5464376 1.5464376 1.6408386 1.6982389 1.7050264 :EIG00056: 1.7050264 1.7076013 1.7298498 1.7628881 1.8655259 :EIG00061: 1.9272451 1.9272451 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155676 0.210300 2.00000000 :BAN00023: 23 0.181230 0.225048 2.00000000 :BAN00024: 24 0.209333 0.291139 2.00000000 :BAN00025: 25 0.238677 0.291139 2.00000000 :BAN00026: 26 0.239281 0.321990 2.00000000 :BAN00027: 27 0.264528 0.329173 2.00000000 :BAN00028: 28 0.272967 0.370746 1.96174926 :BAN00029: 29 0.314128 0.400287 1.89314397 :BAN00030: 30 0.315069 0.413558 1.81837184 :BAN00031: 31 0.345744 0.471172 0.21145343 :BAN00032: 32 0.346310 0.484577 0.11528150 :BAN00033: 33 0.420266 0.591217 0.00000000 :BAN00034: 34 0.420384 0.591217 0.00000000 :BAN00035: 35 0.678183 0.857352 0.00000000 :BAN00036: 36 0.679518 0.877164 0.00000000 :BAN00037: 37 0.699292 0.914544 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2588 0.0328 2.1656 4.3543 0.0000 1.3554 1.1910 1.2994 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.376773 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448575 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094860182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422378399 Ry :2S 001: 2S -59.346565418 Ry :2PP001: 2P* -51.048723563 Ry :2P 001: 2P -50.131306374 Ry :3S 001: 3S -6.017529311 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.823 0.000 0.000 -859.823 :1S 002: 1S -2322.268041866 Ry :2S 002: 2S -355.324295900 Ry :2PP002: 2P* -332.849440871 Ry :2P 002: 2P -312.674501490 Ry :3S 002: 3S -70.068555901 Ry :3PP002: 3P* -60.830696502 Ry :3P 002: 3P -57.070388784 Ry :3DD002: 3D* -40.782255145 Ry :3D 002: 3D -39.995972793 Ry :4S 002: 4S -11.267974533 Ry :4PP002: 4P* -8.094213337 Ry :4P 002: 4P -7.380776145 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857336 0.000000 14883.113548 14888.970884 :RTO002: 2 114.706446 0.000000 226135.403449 226250.109896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005078 :DIS : CHARGE DISTANCE ( 0.0020263 for atom 1 spin 1) 0.0012671 :BIG check (qbig,qrms,qtot) 0.675D-03 0.104D-02 0.127D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37625 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003485 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.666D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0146 Expected 0.4803 Next 0.3671 All 1.0047 :INFO : Bounds 0.636D-01 0.200D+00 0.272D+00 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 6.665 RED 1.015 PRED 0.480 NEXT 0.367 :INFO : DMIXM and Projections 0.636D-01 0.367D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.229D-03 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.480D-02 |PRATT|= 0.133D-02 ANGLE= 92.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.326 0.000 0.000 -48.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.326000000 partial forces ------- FeTe.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40846E+00 :EFG001: EFG = -0.29176 *10**21 V / m**2 V20 TOT/SRF= -0.25267 0.01007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14588 0.00000 0.00000 0.14588 0.00000 0.00000 0.00000 0.14588 0.00000 0.00000 0.14588 0.00000 0.00000 0.00000 -0.29176 0.00000 0.00000 -0.29176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10676E+00 :EFG002: EFG = -8.38000 *10**21 V / m**2 V20 TOT/SRF= -7.25730 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19000 0.00000 0.00000 4.19000 0.00000 0.00000 0.00000 4.19000 0.00000 0.00000 4.19000 0.00000 0.00000 0.00000 -8.38000 0.00000 0.00000 -8.38000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.916 0.000 0.000 808.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405042E-03 :DEN : DENSITY INTEGRALS = -12809.006570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48936 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22308 -0.48936 -0.73372 v5,v5c,v5x 0.12989 0.64126 -0.51137 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01102 0.71251 -0.70149 v5,v5c,v5x 0.01102 0.71251 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292167 -3.5292167 -3.5219905 -3.5219905 -3.5206471 :EIG00006: -3.5190474 -2.2575857 -2.2575603 -2.2563468 -2.2562576 :EIG00011: -2.2561098 -2.2561098 -2.2558654 -2.2558654 -2.2547610 :EIG00016: -2.2547190 -0.4891092 -0.3860992 0.0059482 0.1519845 :EIG00021: 0.1872905 0.1872905 0.2044796 0.2762226 0.2762226 :EIG00026: 0.2852763 0.3166643 0.3707360 0.3892290 0.3892290 :EIG00031: 0.4143656 0.4576912 0.5911893 0.5911893 0.6901661 :EIG00036: 0.7931401 0.7965992 0.8608187 0.8608187 0.8678916 :EIG00041: 1.1333459 1.1475375 1.1559675 1.3369815 1.3369815 :EIG00046: 1.3716371 1.4052607 1.4335661 1.4335661 1.4612481 :EIG00051: 1.5464231 1.5464231 1.6408046 1.6982330 1.7050193 :EIG00056: 1.7050193 1.7075917 1.7298418 1.7628624 1.8655231 :EIG00061: 1.9272483 1.9272483 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155671 0.210281 2.00000000 :BAN00023: 23 0.181212 0.225038 2.00000000 :BAN00024: 24 0.209309 0.291110 2.00000000 :BAN00025: 25 0.238660 0.291110 2.00000000 :BAN00026: 26 0.239262 0.321946 2.00000000 :BAN00027: 27 0.264524 0.329139 2.00000000 :BAN00028: 28 0.272947 0.370745 1.96175598 :BAN00029: 29 0.314105 0.400265 1.89293991 :BAN00030: 30 0.315054 0.413540 1.81839663 :BAN00031: 31 0.345701 0.471147 0.21163168 :BAN00032: 32 0.346266 0.484553 0.11527581 :BAN00033: 33 0.420241 0.591189 0.00000000 :BAN00034: 34 0.420359 0.591189 0.00000000 :BAN00035: 35 0.678158 0.857343 0.00000000 :BAN00036: 36 0.679492 0.877154 0.00000000 :BAN00037: 37 0.699295 0.914538 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2590 0.0328 2.1656 4.3543 0.0000 1.3555 1.1908 1.2993 2.4134 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4577 0.1818 6.1992 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.393883 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.452186 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096576833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422341536 Ry :2S 001: 2S -59.346573084 Ry :2PP001: 2P* -51.048725325 Ry :2P 001: 2P -50.131308689 Ry :3S 001: 3S -6.017566055 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.768 0.000 0.000 -857.768 :1S 002: 1S -2322.268037108 Ry :2S 002: 2S -355.324306738 Ry :2PP002: 2P* -332.849448419 Ry :2P 002: 2P -312.674510010 Ry :3S 002: 3S -70.068592995 Ry :3PP002: 3P* -60.830732541 Ry :3P 002: 3P -57.070425691 Ry :3DD002: 3D* -40.782289219 Ry :3D 002: 3D -39.996007207 Ry :4S 002: 4S -11.268019877 Ry :4PP002: 4P* -8.094258167 Ry :4P 002: 4P -7.380820696 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857092 0.000000 14883.113478 14888.970570 :RTO002: 2 114.707890 0.000000 226135.398766 226250.106656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005724 :DIS : CHARGE DISTANCE ( 0.0021384 for atom 1 spin 1) 0.0013554 :BIG check (qbig,qrms,qtot) 0.713D-03 0.111D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37625 DISTAN 0.0001116 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003837 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.655D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.1980 Expected 0.3671 Next 0.0517 All 1.1069 :INFO : Bounds 0.575D-01 0.200D+00 0.193D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 6.547 RED 1.198 PRED 0.367 NEXT 0.052 :INFO : DMIXM and Projections 0.575D-01 0.517D-01 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.261D-03 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.133D-02 ANGLE= 81.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.852 0.000 0.000 -48.852 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.852 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.852000000 partial forces ------- FeTe.scf0 -------- --------- :ITE686:686. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.29118 *10**21 V / m**2 V20 TOT/SRF= -0.25217 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14559 0.00000 0.00000 0.14559 0.00000 0.00000 0.00000 0.14559 0.00000 0.00000 0.14559 0.00000 0.00000 0.00000 -0.29118 0.00000 0.00000 -0.29118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44623 *10**21 V / m**2 V20 TOT/SRF= -7.31465 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22311 0.00000 0.00000 4.22311 0.00000 0.00000 0.00000 4.22311 0.00000 0.00000 4.22311 0.00000 0.00000 0.00000 -8.44623 0.00000 0.00000 -8.44623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.140 0.000 0.000 812.140 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398015E-03 :DEN : DENSITY INTEGRALS = -12809.011957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48940 -0.73365 v5,v5c,v5x 0.12991 0.64130 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70148 v5,v5c,v5x 0.01101 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291644 -3.5291644 -3.5219377 -3.5219377 -3.5206374 :EIG00006: -3.5190376 -2.2575337 -2.2575084 -2.2562954 -2.2562061 :EIG00011: -2.2560469 -2.2560469 -2.2558025 -2.2558025 -2.2546962 :EIG00016: -2.2546542 -0.4890912 -0.3860763 0.0059587 0.1520077 :EIG00021: 0.1873033 0.1873033 0.2045136 0.2762393 0.2762393 :EIG00026: 0.2852918 0.3166776 0.3707826 0.3892443 0.3892443 :EIG00031: 0.4144144 0.4577215 0.5912141 0.5912141 0.6901751 :EIG00036: 0.7931668 0.7965979 0.8608252 0.8608252 0.8678938 :EIG00041: 1.1333638 1.1475495 1.1559613 1.3369739 1.3369739 :EIG00046: 1.3716571 1.4052729 1.4335842 1.4335842 1.4612452 :EIG00051: 1.5464444 1.5464444 1.6408356 1.6982374 1.7050279 :EIG00056: 1.7050279 1.7076007 1.7298635 1.7628859 1.8655288 :EIG00061: 1.9272502 1.9272502 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210311 2.00000000 :BAN00023: 23 0.181225 0.225053 2.00000000 :BAN00024: 24 0.209335 0.291128 2.00000000 :BAN00025: 25 0.238680 0.291128 2.00000000 :BAN00026: 26 0.239282 0.321962 2.00000000 :BAN00027: 27 0.264540 0.329161 2.00000000 :BAN00028: 28 0.272958 0.370792 1.96177386 :BAN00029: 29 0.314128 0.400279 1.89272426 :BAN00030: 30 0.315083 0.413551 1.81844323 :BAN00031: 31 0.345722 0.471173 0.21174217 :BAN00032: 32 0.346288 0.484579 0.11531648 :BAN00033: 33 0.420267 0.591214 0.00000000 :BAN00034: 34 0.420385 0.591214 0.00000000 :BAN00035: 35 0.678180 0.857357 0.00000000 :BAN00036: 36 0.679515 0.877169 0.00000000 :BAN00037: 37 0.699306 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2589 0.0328 2.1656 4.3543 0.0000 1.3555 1.1907 1.2992 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.405774 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.447316 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094390325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422399005 Ry :2S 001: 2S -59.346573343 Ry :2PP001: 2P* -51.048733262 Ry :2P 001: 2P -50.131315912 Ry :3S 001: 3S -6.017525297 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.422 0.000 0.000 -860.422 :1S 002: 1S -2322.268022692 Ry :2S 002: 2S -355.324278067 Ry :2PP002: 2P* -332.849422850 Ry :2P 002: 2P -312.674483528 Ry :3S 002: 3S -70.068538561 Ry :3PP002: 3P* -60.830679134 Ry :3P 002: 3P -57.070371436 Ry :3DD002: 3D* -40.782237803 Ry :3D 002: 3D -39.995955458 Ry :4S 002: 4S -11.267957653 Ry :4PP002: 4P* -8.094196474 Ry :4P 002: 4P -7.380759300 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857428 0.000000 14883.113265 14888.970692 :RTO002: 2 114.705946 0.000000 226135.401850 226250.107795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004391 :DIS : CHARGE DISTANCE ( 0.0020203 for atom 1 spin 1) 0.0012297 :BIG check (qbig,qrms,qtot) 0.673D-03 0.103D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37637 DISTAN 0.0000852 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003626 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.652D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.8589 Expected 0.0517 Next 0.0611 All 0.9386 :INFO : Bounds 0.612D-01 0.200D+00 0.164D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 6.523 RED 0.859 PRED 0.052 NEXT 0.061 :INFO : DMIXM and Projections 0.612D-01 0.611D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.212D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.344D-03 |PRATT|= 0.133D-02 ANGLE= 89.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.282 0.000 0.000 -48.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.282000000 partial forces ------- FeTe.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29132 *10**21 V / m**2 V20 TOT/SRF= -0.25229 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14566 0.00000 0.00000 0.14566 0.00000 0.00000 0.00000 0.14566 0.00000 0.00000 0.14566 0.00000 0.00000 0.00000 -0.29132 0.00000 0.00000 -0.29132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45383 *10**21 V / m**2 V20 TOT/SRF= -7.32123 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22691 0.00000 0.00000 4.22691 0.00000 0.00000 0.00000 4.22691 0.00000 0.00000 4.22691 0.00000 0.00000 0.00000 -8.45383 0.00000 0.00000 -8.45383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.485 0.000 0.000 812.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397167E-03 :DEN : DENSITY INTEGRALS = -12809.012311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48941 -0.73364 v5,v5c,v5x 0.12991 0.64130 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70148 v5,v5c,v5x 0.01101 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291633 -3.5291633 -3.5219366 -3.5219366 -3.5206407 :EIG00006: -3.5190409 -2.2575277 -2.2575024 -2.2562894 -2.2562002 :EIG00011: -2.2560397 -2.2560397 -2.2557953 -2.2557953 -2.2546888 :EIG00016: -2.2546468 -0.4890892 -0.3860736 0.0059594 0.1520078 :EIG00021: 0.1873023 0.1873023 0.2045137 0.2762395 0.2762395 :EIG00026: 0.2852906 0.3166757 0.3707835 0.3892438 0.3892438 :EIG00031: 0.4144153 0.4577246 0.5912158 0.5912158 0.6901759 :EIG00036: 0.7931688 0.7965968 0.8608254 0.8608254 0.8678938 :EIG00041: 1.1333652 1.1475505 1.1559601 1.3369725 1.3369725 :EIG00046: 1.3716594 1.4052741 1.4335862 1.4335862 1.4612448 :EIG00051: 1.5464463 1.5464463 1.6408394 1.6982377 1.7050288 :EIG00056: 1.7050288 1.7076012 1.7298651 1.7628887 1.8655291 :EIG00061: 1.9272498 1.9272498 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155690 0.210313 2.00000000 :BAN00023: 23 0.181226 0.225054 2.00000000 :BAN00024: 24 0.209337 0.291127 2.00000000 :BAN00025: 25 0.238679 0.291127 2.00000000 :BAN00026: 26 0.239281 0.321960 2.00000000 :BAN00027: 27 0.264539 0.329162 2.00000000 :BAN00028: 28 0.272956 0.370793 1.96177266 :BAN00029: 29 0.314127 0.400278 1.89271288 :BAN00030: 30 0.315082 0.413550 1.81844911 :BAN00031: 31 0.345721 0.471174 0.21174864 :BAN00032: 32 0.346286 0.484580 0.11531671 :BAN00033: 33 0.420267 0.591216 0.00000000 :BAN00034: 34 0.420385 0.591216 0.00000000 :BAN00035: 35 0.678181 0.857358 0.00000000 :BAN00036: 36 0.679516 0.877170 0.00000000 :BAN00037: 37 0.699306 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2589 0.0328 2.1656 4.3543 0.0000 1.3555 1.1906 1.2992 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.407047 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.446961 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094252840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422411024 Ry :2S 001: 2S -59.346579755 Ry :2PP001: 2P* -51.048740472 Ry :2P 001: 2P -50.131323047 Ry :3S 001: 3S -6.017525570 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.709 0.000 0.000 -860.709 :1S 002: 1S -2322.268021225 Ry :2S 002: 2S -355.324274997 Ry :2PP002: 2P* -332.849420130 Ry :2P 002: 2P -312.674480705 Ry :3S 002: 3S -70.068532551 Ry :3PP002: 3P* -60.830673241 Ry :3P 002: 3P -57.070365444 Ry :3DD002: 3D* -40.782232139 Ry :3D 002: 3D -39.995949756 Ry :4S 002: 4S -11.267950595 Ry :4PP002: 4P* -8.094189462 Ry :4P 002: 4P -7.380752311 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857471 0.000000 14883.113275 14888.970746 :RTO002: 2 114.705700 0.000000 226135.402249 226250.107949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004141 :DIS : CHARGE DISTANCE ( 0.0020173 for atom 1 spin 1) 0.0012157 :BIG check (qbig,qrms,qtot) 0.672D-03 0.103D-02 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37637 DISTAN 0.0000835 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003629 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.651D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9908 Expected 0.0611 Next 0.0414 All 1.0003 :INFO : Bounds 0.612D-01 0.200D+00 0.241D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 6.507 RED 0.991 PRED 0.061 NEXT 0.041 :INFO : DMIXM and Projections 0.612D-01 0.414D-01 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.207D-03 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.702D-03 |PRATT|= 0.133D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.224 0.000 0.000 -48.224 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.224 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.224000000 partial forces ------- FeTe.scf0 -------- --------- :ITE688:688. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29025 *10**21 V / m**2 V20 TOT/SRF= -0.25137 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14513 0.00000 0.00000 0.14513 0.00000 0.00000 0.00000 0.14513 0.00000 0.00000 0.14513 0.00000 0.00000 0.00000 -0.29025 0.00000 0.00000 -0.29025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44230 *10**21 V / m**2 V20 TOT/SRF= -7.31125 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22115 0.00000 0.00000 4.22115 0.00000 0.00000 0.00000 4.22115 0.00000 0.00000 4.22115 0.00000 0.00000 0.00000 -8.44230 0.00000 0.00000 -8.44230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.773 0.000 0.000 812.773 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398838E-03 :DEN : DENSITY INTEGRALS = -12809.013015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48941 -0.73365 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70148 v5,v5c,v5x 0.01101 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291637 -3.5291637 -3.5219369 -3.5219369 -3.5206319 :EIG00006: -3.5190321 -2.2575251 -2.2574997 -2.2562867 -2.2561975 :EIG00011: -2.2560388 -2.2560388 -2.2557943 -2.2557943 -2.2546881 :EIG00016: -2.2546461 -0.4890901 -0.3860749 0.0059598 0.1520058 :EIG00021: 0.1873046 0.1873046 0.2045117 0.2762407 0.2762407 :EIG00026: 0.2852956 0.3166810 0.3707819 0.3892466 0.3892466 :EIG00031: 0.4144142 0.4577259 0.5912180 0.5912180 0.6901739 :EIG00036: 0.7931645 0.7966015 0.8608253 0.8608253 0.8678957 :EIG00041: 1.1333647 1.1475507 1.1559671 1.3369728 1.3369728 :EIG00046: 1.3716620 1.4052767 1.4335877 1.4335877 1.4612453 :EIG00051: 1.5464471 1.5464471 1.6408339 1.6982425 1.7050293 :EIG00056: 1.7050293 1.7075989 1.7298656 1.7628820 1.8655287 :EIG00061: 1.9272520 1.9272520 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155690 0.210314 2.00000000 :BAN00023: 23 0.181227 0.225054 2.00000000 :BAN00024: 24 0.209339 0.291129 2.00000000 :BAN00025: 25 0.238681 0.291129 2.00000000 :BAN00026: 26 0.239283 0.321965 2.00000000 :BAN00027: 27 0.264539 0.329166 2.00000000 :BAN00028: 28 0.272959 0.370791 1.96177050 :BAN00029: 29 0.314129 0.400280 1.89274852 :BAN00030: 30 0.315083 0.413552 1.81844322 :BAN00031: 31 0.345725 0.471176 0.21172169 :BAN00032: 32 0.346290 0.484582 0.11531607 :BAN00033: 33 0.420270 0.591218 0.00000000 :BAN00034: 34 0.420389 0.591218 0.00000000 :BAN00035: 35 0.678180 0.857360 0.00000000 :BAN00036: 36 0.679515 0.877171 0.00000000 :BAN00037: 37 0.699309 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2589 0.0328 2.1656 4.3543 0.0000 1.3555 1.1907 1.2992 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.404434 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.447337 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094164796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422418720 Ry :2S 001: 2S -59.346576578 Ry :2PP001: 2P* -51.048738446 Ry :2P 001: 2P -50.131320928 Ry :3S 001: 3S -6.017522471 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.863 0.000 0.000 -860.863 :1S 002: 1S -2322.268006228 Ry :2S 002: 2S -355.324262386 Ry :2PP002: 2P* -332.849407002 Ry :2P 002: 2P -312.674467730 Ry :3S 002: 3S -70.068524814 Ry :3PP002: 3P* -60.830665301 Ry :3P 002: 3P -57.070357705 Ry :3DD002: 3D* -40.782223801 Ry :3D 002: 3D -39.995941489 Ry :4S 002: 4S -11.267947756 Ry :4PP002: 4P* -8.094186865 Ry :4P 002: 4P -7.380749917 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857472 0.000000 14883.113410 14888.970882 :RTO002: 2 114.705916 0.000000 226135.400907 226250.106822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004318 :DIS : CHARGE DISTANCE ( 0.0020329 for atom 1 spin 1) 0.0012323 :BIG check (qbig,qrms,qtot) 0.678D-03 0.104D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37644 DISTAN 0.0000835 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003639 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.649D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0009 Expected 0.0414 Next 0.0413 All 1.0028 :INFO : Bounds 0.610D-01 0.200D+00 0.242D+01 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 6.492 RED 1.001 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.610D-01 0.413D-01 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.206D-03 ANGLE= 98.7 DEGREES :DIRB : |BROYD|= 0.808D-04 |PRATT|= 0.133D-02 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.090 0.000 0.000 -48.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.090 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.090000000 partial forces ------- FeTe.scf0 -------- --------- :ITE689:689. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29031 *10**21 V / m**2 V20 TOT/SRF= -0.25142 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14516 0.00000 0.00000 0.14516 0.00000 0.00000 0.00000 0.14516 0.00000 0.00000 0.14516 0.00000 0.00000 0.00000 -0.29031 0.00000 0.00000 -0.29031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44313 *10**21 V / m**2 V20 TOT/SRF= -7.31197 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22157 0.00000 0.00000 4.22157 0.00000 0.00000 0.00000 4.22157 0.00000 0.00000 4.22157 0.00000 0.00000 0.00000 -8.44313 0.00000 0.00000 -8.44313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.698 0.000 0.000 812.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454295E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398687E-03 :DEN : DENSITY INTEGRALS = -12809.012897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48941 -0.73365 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70148 v5,v5c,v5x 0.01101 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291630 -3.5291630 -3.5219363 -3.5219363 -3.5206325 :EIG00006: -3.5190328 -2.2575262 -2.2575009 -2.2562879 -2.2561986 :EIG00011: -2.2560398 -2.2560398 -2.2557953 -2.2557953 -2.2546890 :EIG00016: -2.2546470 -0.4890902 -0.3860751 0.0059598 0.1520065 :EIG00021: 0.1873046 0.1873046 0.2045126 0.2762407 0.2762407 :EIG00026: 0.2852953 0.3166807 0.3707828 0.3892465 0.3892465 :EIG00031: 0.4144150 0.4577254 0.5912176 0.5912176 0.6901742 :EIG00036: 0.7931651 0.7966010 0.8608254 0.8608254 0.8678954 :EIG00041: 1.1333647 1.1475506 1.1559663 1.3369730 1.3369730 :EIG00046: 1.3716614 1.4052761 1.4335872 1.4335872 1.4612453 :EIG00051: 1.5464468 1.5464468 1.6408343 1.6982418 1.7050291 :EIG00056: 1.7050291 1.7075993 1.7298655 1.7628827 1.8655288 :EIG00061: 1.9272518 1.9272518 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155690 0.210314 2.00000000 :BAN00023: 23 0.181227 0.225054 2.00000000 :BAN00024: 24 0.209338 0.291129 2.00000000 :BAN00025: 25 0.238681 0.291129 2.00000000 :BAN00026: 26 0.239283 0.321965 2.00000000 :BAN00027: 27 0.264539 0.329165 2.00000000 :BAN00028: 28 0.272959 0.370792 1.96177146 :BAN00029: 29 0.314129 0.400280 1.89274125 :BAN00030: 30 0.315083 0.413552 1.81844366 :BAN00031: 31 0.345725 0.471176 0.21172686 :BAN00032: 32 0.346290 0.484582 0.11531678 :BAN00033: 33 0.420270 0.591218 0.00000000 :BAN00034: 34 0.420388 0.591218 0.00000000 :BAN00035: 35 0.678180 0.857360 0.00000000 :BAN00036: 36 0.679515 0.877171 0.00000000 :BAN00037: 37 0.699309 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2589 0.0328 2.1656 4.3543 0.0000 1.3555 1.1907 1.2992 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.404783 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.447289 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094179884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422415661 Ry :2S 001: 2S -59.346575644 Ry :2PP001: 2P* -51.048737262 Ry :2P 001: 2P -50.131319766 Ry :3S 001: 3S -6.017522305 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.811 0.000 0.000 -860.811 :1S 002: 1S -2322.268008625 Ry :2S 002: 2S -355.324264612 Ry :2PP002: 2P* -332.849409266 Ry :2P 002: 2P -312.674469983 Ry :3S 002: 3S -70.068526650 Ry :3PP002: 3P* -60.830667154 Ry :3P 002: 3P -57.070359540 Ry :3DD002: 3D* -40.782225687 Ry :3D 002: 3D -39.995943369 Ry :4S 002: 4S -11.267949005 Ry :4PP002: 4P* -8.094188074 Ry :4P 002: 4P -7.380751095 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857466 0.000000 14883.113382 14888.970848 :RTO002: 2 114.705915 0.000000 226135.401052 226250.106968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004332 :DIS : CHARGE DISTANCE ( 0.0020305 for atom 1 spin 1) 0.0012318 :BIG check (qbig,qrms,qtot) 0.677D-03 0.104D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37643 DISTAN 0.0000837 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003637 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.648D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0011 Expected 0.0413 Next 0.0399 All 0.9994 :INFO : Bounds 0.611D-01 0.200D+00 0.251D+01 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 6.477 RED 1.001 PRED 0.041 NEXT 0.040 :INFO : DMIXM and Projections 0.611D-01 0.399D-01 :DIRP : |BROYD|= 0.654D-04 |PRATT|= 0.206D-03 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.133D-02 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.113 0.000 0.000 -48.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.113 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.113000000 partial forces ------- FeTe.scf0 -------- --------- :ITE690:690. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.28968 *10**21 V / m**2 V20 TOT/SRF= -0.25087 0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14484 0.00000 0.00000 0.14484 0.00000 0.00000 0.00000 0.14484 0.00000 0.00000 0.14484 0.00000 0.00000 0.00000 -0.28968 0.00000 0.00000 -0.28968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.44321 *10**21 V / m**2 V20 TOT/SRF= -7.31203 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22160 0.00000 0.00000 4.22160 0.00000 0.00000 0.00000 4.22160 0.00000 0.00000 4.22160 0.00000 0.00000 0.00000 -8.44321 0.00000 0.00000 -8.44321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.520 0.000 0.000 812.520 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398861E-03 :DEN : DENSITY INTEGRALS = -12809.012814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48941 -0.73365 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71250 -0.70148 v5,v5c,v5x 0.01101 0.71250 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291618 -3.5291618 -3.5219350 -3.5219350 -3.5206339 :EIG00006: -3.5190342 -2.2575281 -2.2575027 -2.2562897 -2.2562005 :EIG00011: -2.2560417 -2.2560417 -2.2557973 -2.2557973 -2.2546911 :EIG00016: -2.2546491 -0.4890907 -0.3860756 0.0059595 0.1520073 :EIG00021: 0.1873044 0.1873044 0.2045141 0.2762404 0.2762404 :EIG00026: 0.2852945 0.3166800 0.3707841 0.3892463 0.3892463 :EIG00031: 0.4144167 0.4577246 0.5912170 0.5912170 0.6901740 :EIG00036: 0.7931653 0.7966006 0.8608255 0.8608255 0.8678950 :EIG00041: 1.1333643 1.1475504 1.1559658 1.3369732 1.3369732 :EIG00046: 1.3716605 1.4052760 1.4335869 1.4335869 1.4612454 :EIG00051: 1.5464463 1.5464463 1.6408335 1.6982410 1.7050289 :EIG00056: 1.7050289 1.7075991 1.7298655 1.7628821 1.8655284 :EIG00061: 1.9272518 1.9272518 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155690 0.210313 2.00000000 :BAN00023: 23 0.181227 0.225054 2.00000000 :BAN00024: 24 0.209338 0.291129 2.00000000 :BAN00025: 25 0.238681 0.291129 2.00000000 :BAN00026: 26 0.239284 0.321964 2.00000000 :BAN00027: 27 0.264540 0.329165 2.00000000 :BAN00028: 28 0.272959 0.370793 1.96177304 :BAN00029: 29 0.314129 0.400280 1.89272995 :BAN00030: 30 0.315084 0.413552 1.81844346 :BAN00031: 31 0.345724 0.471175 0.21173522 :BAN00032: 32 0.346290 0.484581 0.11531833 :BAN00033: 33 0.420270 0.591217 0.00000000 :BAN00034: 34 0.420388 0.591217 0.00000000 :BAN00035: 35 0.678180 0.857359 0.00000000 :BAN00036: 36 0.679515 0.877170 0.00000000 :BAN00037: 37 0.699309 0.914546 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2589 0.0328 2.1656 4.3543 0.0000 1.3555 1.1907 1.2992 2.4135 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1991 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.405486 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7423 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.447392 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094215313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.422409589 Ry :2S 001: 2S -59.346572573 Ry :2PP001: 2P* -51.048733805 Ry :2P 001: 2P -50.131316343 Ry :3S 001: 3S -6.017521961 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.693 0.000 0.000 -860.693 :1S 002: 1S -2322.268009197 Ry :2S 002: 2S -355.324265750 Ry :2PP002: 2P* -332.849410280 Ry :2P 002: 2P -312.674471033 Ry :3S 002: 3S -70.068528737 Ry :3PP002: 3P* -60.830669204 Ry :3P 002: 3P -57.070361617 Ry :3DD002: 3D* -40.782227666 Ry :3D 002: 3D -39.995945360 Ry :4S 002: 4S -11.267951156 Ry :4PP002: 4P* -8.094190185 Ry :4P 002: 4P -7.380753180 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857459 0.000000 14883.113354 14888.970813 :RTO002: 2 114.705962 0.000000 226135.400953 226250.106915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004379 :DIS : CHARGE DISTANCE ( 0.0020237 for atom 1 spin 1) 0.0012308 :BIG check (qbig,qrms,qtot) 0.675D-03 0.104D-02 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0000844 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003628 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.646D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 1.0028 Expected 0.0399 Next 0.4904 All 0.9979 :INFO : Bounds 0.612D-01 0.200D+00 0.204D+00 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 6.458 RED 1.003 PRED 0.040 NEXT 0.490 :INFO : DMIXM and Projections 0.612D-01 0.490D+00 :DIRP : |BROYD|= 0.445D-02 |PRATT|= 0.207D-03 ANGLE= 113.2 DEGREES :DIRB : |BROYD|= 0.121D-01 |PRATT|= 0.133D-02 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.173 0.000 0.000 -48.173 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.173 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.173000000 partial forces ------- FeTe.scf0 -------- --------- :ITE691:691. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40862E+00 :EFG001: EFG = -0.26799 *10**21 V / m**2 V20 TOT/SRF= -0.23209 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 -0.26799 0.00000 0.00000 -0.26799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.50286 *10**21 V / m**2 V20 TOT/SRF= -7.36369 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25143 0.00000 0.00000 4.25143 0.00000 0.00000 0.00000 4.25143 0.00000 0.00000 4.25143 0.00000 0.00000 0.00000 -8.50286 0.00000 0.00000 -8.50286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.570 0.000 0.000 796.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394949E-03 :DEN : DENSITY INTEGRALS = -12808.999396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48911 0.64109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22274 -0.48911 -0.73364 v5,v5c,v5x 0.12969 0.64109 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01103 0.71255 -0.70152 v5,v5c,v5x 0.01103 0.71255 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289829 -3.5289829 -3.5217558 -3.5217558 -3.5206892 :EIG00006: -3.5190896 -2.2577446 -2.2577192 -2.2565049 -2.2564159 :EIG00011: -2.2562534 -2.2562534 -2.2560090 -2.2560090 -2.2549055 :EIG00016: -2.2548634 -0.4891275 -0.3861236 0.0059502 0.1521458 :EIG00021: 0.1873321 0.1873321 0.2047199 0.2762444 0.2762444 :EIG00026: 0.2852723 0.3166752 0.3709825 0.3892545 0.3892545 :EIG00031: 0.4146256 0.4576313 0.5911567 0.5911567 0.6901911 :EIG00036: 0.7932415 0.7965513 0.8608494 0.8608494 0.8678516 :EIG00041: 1.1333477 1.1475385 1.1558777 1.3370102 1.3370102 :EIG00046: 1.3715535 1.4052155 1.4335194 1.4335194 1.4612431 :EIG00051: 1.5463952 1.5463952 1.6408175 1.6981376 1.7049999 :EIG00056: 1.7049999 1.7076379 1.7298585 1.7629139 1.8655251 :EIG00061: 1.9272461 1.9272461 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155706 0.210294 2.00000000 :BAN00023: 23 0.181216 0.225048 2.00000000 :BAN00024: 24 0.209291 0.291152 2.00000000 :BAN00025: 25 0.238772 0.291152 2.00000000 :BAN00026: 26 0.239367 0.321976 2.00000000 :BAN00027: 27 0.264672 0.329124 2.00000000 :BAN00028: 28 0.273028 0.370992 1.96199084 :BAN00029: 29 0.314226 0.400291 1.89136125 :BAN00030: 30 0.315215 0.413572 1.81845349 :BAN00031: 31 0.345765 0.471161 0.21268805 :BAN00032: 32 0.346330 0.484554 0.11551590 :BAN00033: 33 0.420314 0.591157 0.00000000 :BAN00034: 34 0.420431 0.591157 0.00000000 :BAN00035: 35 0.678175 0.857307 0.00000000 :BAN00036: 36 0.679508 0.877132 0.00000000 :BAN00037: 37 0.699303 0.914564 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2581 0.0328 2.1656 4.3542 0.0000 1.3558 1.1897 1.2987 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4577 0.1818 6.1984 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.468816 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7574 9.9766 0.0152 0.6059 1.1516 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2562 0.0002 -2.1043 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1494 1.7429 0.1771 0.0543 0.2603 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.445909 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096332277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421711323 Ry :2S 001: 2S -59.346233645 Ry :2PP001: 2P* -51.048350227 Ry :2P 001: 2P -50.130936680 Ry :3S 001: 3S -6.017424188 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.734 0.000 0.000 -849.734 :1S 002: 1S -2322.268282330 Ry :2S 002: 2S -355.324551885 Ry :2PP002: 2P* -332.849693594 Ry :2P 002: 2P -312.674755147 Ry :3S 002: 3S -70.068826808 Ry :3PP002: 3P* -60.830966919 Ry :3P 002: 3P -57.070659071 Ry :3DD002: 3D* -40.782524918 Ry :3D 002: 3D -39.996242617 Ry :4S 002: 4S -11.268197125 Ry :4PP002: 4P* -8.094430343 Ry :4P 002: 4P -7.380988990 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856300 0.000000 14883.108817 14888.965116 :RTO002: 2 114.709158 0.000000 226135.409378 226250.118536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010237 :DIS : CHARGE DISTANCE ( 0.0017376 for atom 1 spin 1) 0.0013807 :BIG check (qbig,qrms,qtot) 0.579D-03 0.101D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37509 DISTAN 0.0002062 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003685 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.586D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 1.8714 Expected 0.4904 Next 0.7362 All 1.0631 :INFO : Bounds 0.576D-01 0.200D+00 0.136D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 5.857 RED 1.871 PRED 0.490 NEXT 0.736 :INFO : DMIXM and Projections 0.576D-01 0.736D+00 :DIRP : |BROYD|= 0.288D-02 |PRATT|= 0.433D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.133D-02 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.164 0.000 0.000 -53.164 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -53.164 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -53.164000000 partial forces ------- FeTe.scf0 -------- --------- :ITE692:692. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.32418 *10**21 V / m**2 V20 TOT/SRF= -0.28075 0.00992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 0.16209 0.00000 0.00000 0.16209 0.00000 0.00000 0.00000 -0.32418 0.00000 0.00000 -0.32418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.49864 *10**21 V / m**2 V20 TOT/SRF= -7.36004 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24932 0.00000 0.00000 4.24932 0.00000 0.00000 0.00000 4.24932 0.00000 0.00000 4.24932 0.00000 0.00000 0.00000 -8.49864 0.00000 0.00000 -8.49864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.608 0.000 0.000 807.608 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4468448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4468448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388607E-03 :DEN : DENSITY INTEGRALS = -12809.012127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22301 -0.48948 -0.73353 v5,v5c,v5x 0.12983 0.64125 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291370 -3.5291370 -3.5219099 -3.5219099 -3.5205418 :EIG00006: -3.5189419 -2.2575777 -2.2575523 -2.2563394 -2.2562502 :EIG00011: -2.2560891 -2.2560891 -2.2558447 -2.2558447 -2.2547418 :EIG00016: -2.2546998 -0.4890993 -0.3860807 0.0059391 0.1520016 :EIG00021: 0.1873325 0.1873325 0.2045188 0.2762586 0.2762586 :EIG00026: 0.2853287 0.3167263 0.3707886 0.3892690 0.3892690 :EIG00031: 0.4144246 0.4576965 0.5912243 0.5912243 0.6901789 :EIG00036: 0.7931924 0.7965859 0.8608042 0.8608042 0.8678941 :EIG00041: 1.1333722 1.1475420 1.1559056 1.3369647 1.3369647 :EIG00046: 1.3716118 1.4052553 1.4335677 1.4335677 1.4612414 :EIG00051: 1.5464333 1.5464333 1.6408748 1.6982035 1.7050238 :EIG00056: 1.7050238 1.7076150 1.7298569 1.7629218 1.8655186 :EIG00061: 1.9272349 1.9272349 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155674 0.210304 2.00000000 :BAN00023: 23 0.181234 0.225051 2.00000000 :BAN00024: 24 0.209334 0.291158 2.00000000 :BAN00025: 25 0.238705 0.291158 2.00000000 :BAN00026: 26 0.239307 0.322012 2.00000000 :BAN00027: 27 0.264553 0.329177 2.00000000 :BAN00028: 28 0.272987 0.370798 1.96180199 :BAN00029: 29 0.314160 0.400300 1.89289188 :BAN00030: 30 0.315106 0.413569 1.81836427 :BAN00031: 31 0.345777 0.471182 0.21159548 :BAN00032: 32 0.346342 0.484585 0.11534638 :BAN00033: 33 0.420292 0.591224 0.00000000 :BAN00034: 34 0.420410 0.591224 0.00000000 :BAN00035: 35 0.678207 0.857338 0.00000000 :BAN00036: 36 0.679543 0.877153 0.00000000 :BAN00037: 37 0.699277 0.914546 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2586 0.0328 2.1656 4.3543 0.0000 1.3554 1.1908 1.2993 2.4131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1818 6.1988 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.385392 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6057 1.1513 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7425 0.1771 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.446927 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094356331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8332700471 = 26.1683576197 sum_i Sigma_oo(i)*n(i)/2= 81.8781073001 *n/2= 81.8285299608 :EORB -0.73428972807 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421979206 Ry :2S 001: 2S -59.346346013 Ry :2PP001: 2P* -51.048481417 Ry :2P 001: 2P -50.131066199 Ry :3S 001: 3S -6.017472660 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.542 0.000 0.000 -857.542 :1S 002: 1S -2322.268120897 Ry :2S 002: 2S -355.324370298 Ry :2PP002: 2P* -332.849516235 Ry :2P 002: 2P -312.674576554 Ry :3S 002: 3S -70.068617764 Ry :3PP002: 3P* -60.830758909 Ry :3P 002: 3P -57.070450522 Ry :3DD002: 3D* -40.782318696 Ry :3D 002: 3D -39.996036123 Ry :4S 002: 4S -11.268011364 Ry :4PP002: 4P* -8.094248333 Ry :4P 002: 4P -7.380809705 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857523 0.000000 14883.109965 14888.967488 :RTO002: 2 114.705842 0.000000 226135.411399 226250.117241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705355 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005307 :DIS : CHARGE DISTANCE ( 0.0014991 for atom 1 spin 1) 0.0010149 :BIG check (qbig,qrms,qtot) 0.500D-03 0.795D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37557 DISTAN 0.0001352 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002508 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.6682 Expected 0.7362 Next 0.6309 All 0.6783 :INFO : Bounds 0.849D-01 0.200D+00 0.159D+00 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 5.539 RED 0.668 PRED 0.736 NEXT 0.631 :INFO : DMIXM and Projections 0.849D-01 0.631D+00 :DIRP : |BROYD|= 0.197D-02 |PRATT|= 0.395D-03 ANGLE= 84.4 DEGREES :DIRB : |BROYD|= 0.736D-02 |PRATT|= 0.132D-02 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.934 0.000 0.000 -49.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.934000000 partial forces ------- FeTe.scf0 -------- --------- :ITE693:693. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.33153 *10**21 V / m**2 V20 TOT/SRF= -0.28711 0.00981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16576 0.00000 0.00000 0.16576 0.00000 0.00000 0.00000 0.16576 0.00000 0.00000 0.16576 0.00000 0.00000 0.00000 -0.33153 0.00000 0.00000 -0.33153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.45837 *10**21 V / m**2 V20 TOT/SRF= -7.32517 0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22919 0.00000 0.00000 4.22919 0.00000 0.00000 0.00000 4.22919 0.00000 0.00000 4.22919 0.00000 0.00000 0.00000 -8.45837 0.00000 0.00000 -8.45837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.404 0.000 0.000 808.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4472878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4472878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396266E-03 :DEN : DENSITY INTEGRALS = -12809.031879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48971 -0.73350 v5,v5c,v5x 0.12998 0.64142 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291620 -3.5291620 -3.5219337 -3.5219337 -3.5204990 :EIG00006: -3.5188987 -2.2575015 -2.2574762 -2.2562621 -2.2561729 :EIG00011: -2.2560272 -2.2560272 -2.2557828 -2.2557828 -2.2546867 :EIG00016: -2.2546447 -0.4891017 -0.3860742 0.0059129 0.1519185 :EIG00021: 0.1872989 0.1872989 0.2044328 0.2762426 0.2762426 :EIG00026: 0.2853297 0.3167165 0.3707203 0.3892637 0.3892637 :EIG00031: 0.4143758 0.4577235 0.5912657 0.5912657 0.6901447 :EIG00036: 0.7931623 0.7966030 0.8607640 0.8607640 0.8678932 :EIG00041: 1.1333767 1.1475463 1.1559315 1.3369145 1.3369145 :EIG00046: 1.3716527 1.4053038 1.4336126 1.4336126 1.4612282 :EIG00051: 1.5464481 1.5464481 1.6408691 1.6982352 1.7050341 :EIG00056: 1.7050341 1.7075703 1.7298742 1.7628675 1.8654925 :EIG00061: 1.9272375 1.9272375 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155639 0.210299 2.00000000 :BAN00023: 23 0.181225 0.225045 2.00000000 :BAN00024: 24 0.209342 0.291132 2.00000000 :BAN00025: 25 0.238660 0.291132 2.00000000 :BAN00026: 26 0.239266 0.321997 2.00000000 :BAN00027: 27 0.264477 0.329186 2.00000000 :BAN00028: 28 0.272940 0.370730 1.96173516 :BAN00029: 29 0.314113 0.400290 1.89335733 :BAN00030: 30 0.315048 0.413550 1.81835462 :BAN00031: 31 0.345757 0.471189 0.21123791 :BAN00032: 32 0.346322 0.484597 0.11531512 :BAN00033: 33 0.420295 0.591266 0.00000000 :BAN00034: 34 0.420413 0.591266 0.00000000 :BAN00035: 35 0.678218 0.857347 0.00000000 :BAN00036: 36 0.679556 0.877152 0.00000000 :BAN00037: 37 0.699273 0.914516 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2592 0.0328 2.1656 4.3545 0.0000 1.3599 1.1889 1.3000 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1817 6.1995 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.486084 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7418 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.562542 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095286017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421312407 Ry :2S 001: 2S -59.345934585 Ry :2PP001: 2P* -51.048033544 Ry :2P 001: 2P -50.130621635 Ry :3S 001: 3S -6.017462961 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.079 0.000 0.000 -858.079 :1S 002: 1S -2322.267907563 Ry :2S 002: 2S -355.324191017 Ry :2PP002: 2P* -332.849329787 Ry :2P 002: 2P -312.674392225 Ry :3S 002: 3S -70.068498355 Ry :3PP002: 3P* -60.830637021 Ry :3P 002: 3P -57.070330900 Ry :3DD002: 3D* -40.782192238 Ry :3D 002: 3D -39.995910500 Ry :4S 002: 4S -11.267936500 Ry :4PP002: 4P* -8.094174951 Ry :4P 002: 4P -7.380737712 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858522 0.000000 14883.102856 14888.961378 :RTO002: 2 114.706947 0.000000 226135.402991 226250.109937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DIS : CHARGE DISTANCE ( 0.0003623 for atom 1 spin 1) 0.0002695 :BIG check (qbig,qrms,qtot) 0.121D-03 0.202D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37550 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002598 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.2394 Expected 0.6309 Next 0.7351 All 1.0700 :INFO : Bounds 0.793D-01 0.200D+00 0.136D+00 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 5.113 RED 1.239 PRED 0.631 NEXT 0.735 :INFO : DMIXM and Projections 0.793D-01 0.735D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.482D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.348D-02 |PRATT|= 0.131D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256851 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.675 0.000 0.000 -49.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.675000000 partial forces ------- FeTe.scf0 -------- --------- :ITE694:694. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.32787 *10**21 V / m**2 V20 TOT/SRF= -0.28395 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16394 0.00000 0.00000 0.16394 0.00000 0.00000 0.00000 0.16394 0.00000 0.00000 0.16394 0.00000 0.00000 0.00000 -0.32787 0.00000 0.00000 -0.32787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.43620 *10**21 V / m**2 V20 TOT/SRF= -7.30596 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21810 0.00000 0.00000 4.21810 0.00000 0.00000 0.00000 4.21810 0.00000 0.00000 4.21810 0.00000 0.00000 0.00000 -8.43620 0.00000 0.00000 -8.43620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.141 0.000 0.000 805.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4466439E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4466439E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398459E-03 :DEN : DENSITY INTEGRALS = -12809.021442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48957 -0.73357 v5,v5c,v5x 0.12991 0.64133 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291735 -3.5291735 -3.5219459 -3.5219459 -3.5205229 :EIG00006: -3.5189228 -2.2575736 -2.2575483 -2.2563342 -2.2562450 :EIG00011: -2.2561001 -2.2561001 -2.2558557 -2.2558557 -2.2547580 :EIG00016: -2.2547160 -0.4891139 -0.3860935 0.0059164 0.1519427 :EIG00021: 0.1873038 0.1873038 0.2044556 0.2762376 0.2762376 :EIG00026: 0.2853202 0.3167132 0.3707285 0.3892562 0.3892562 :EIG00031: 0.4143773 0.4576902 0.5912319 0.5912319 0.6901517 :EIG00036: 0.7931598 0.7965978 0.8607763 0.8607763 0.8678900 :EIG00041: 1.1333636 1.1475372 1.1559252 1.3369398 1.3369398 :EIG00046: 1.3716229 1.4052766 1.4335826 1.4335826 1.4612344 :EIG00051: 1.5464267 1.5464267 1.6408461 1.6982174 1.7050234 :EIG00056: 1.7050234 1.7075825 1.7298550 1.7628698 1.8654991 :EIG00061: 1.9272365 1.9272365 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155643 0.210282 2.00000000 :BAN00023: 23 0.181220 0.225037 2.00000000 :BAN00024: 24 0.209321 0.291131 2.00000000 :BAN00025: 25 0.238670 0.291131 2.00000000 :BAN00026: 26 0.239274 0.321995 2.00000000 :BAN00027: 27 0.264502 0.329169 2.00000000 :BAN00028: 28 0.272954 0.370738 1.96175954 :BAN00029: 29 0.314123 0.400285 1.89323238 :BAN00030: 30 0.315060 0.413551 1.81832845 :BAN00031: 31 0.345752 0.471170 0.21135817 :BAN00032: 32 0.346317 0.484576 0.11531196 :BAN00033: 33 0.420282 0.591232 0.00000000 :BAN00034: 34 0.420401 0.591232 0.00000000 :BAN00035: 35 0.678199 0.857333 0.00000000 :BAN00036: 36 0.679535 0.877143 0.00000000 :BAN00037: 37 0.699270 0.914523 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2592 0.0328 2.1656 4.3544 0.0000 1.3599 1.1888 1.3000 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1817 6.1994 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.489801 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7420 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.561932 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096931465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421437456 Ry :2S 001: 2S -59.346041637 Ry :2PP001: 2P* -51.048144010 Ry :2P 001: 2P -50.130731794 Ry :3S 001: 3S -6.017484509 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.544 0.000 0.000 -855.544 :1S 002: 1S -2322.268001764 Ry :2S 002: 2S -355.324284449 Ry :2PP002: 2P* -332.849423335 Ry :2P 002: 2P -312.674485736 Ry :3S 002: 3S -70.068589896 Ry :3PP002: 3P* -60.830728674 Ry :3P 002: 3P -57.070422358 Ry :3DD002: 3D* -40.782284056 Ry :3D 002: 3D -39.996002265 Ry :4S 002: 4S -11.268015613 Ry :4PP002: 4P* -8.094252886 Ry :4P 002: 4P -7.380814741 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857751 0.000000 14883.104813 14888.962564 :RTO002: 2 114.708458 0.000000 226135.403705 226250.112163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002123 :DIS : CHARGE DISTANCE ( 0.0005674 for atom 1 spin 1) 0.0003899 :BIG check (qbig,qrms,qtot) 0.189D-03 0.303D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37544 DISTAN 0.0001673 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002448 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.9096 Expected 0.7351 Next 0.7307 All 0.9344 :INFO : Bounds 0.849D-01 0.200D+00 0.137D+00 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 4.832 RED 0.910 PRED 0.735 NEXT 0.731 :INFO : DMIXM and Projections 0.849D-01 0.731D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.427D-03 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.379D-02 |PRATT|= 0.130D-02 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.403 0.000 0.000 -50.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.403000000 partial forces ------- FeTe.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.31977 *10**21 V / m**2 V20 TOT/SRF= -0.27693 0.00980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15988 0.00000 0.00000 0.15988 0.00000 0.00000 0.00000 0.15988 0.00000 0.00000 0.15988 0.00000 0.00000 0.00000 -0.31977 0.00000 0.00000 -0.31977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.49271 *10**21 V / m**2 V20 TOT/SRF= -7.35491 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24636 0.00000 0.00000 4.24636 0.00000 0.00000 0.00000 4.24636 0.00000 0.00000 4.24636 0.00000 0.00000 0.00000 -8.49271 0.00000 0.00000 -8.49271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.391 0.000 0.000 810.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4474364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4474364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391922E-03 :DEN : DENSITY INTEGRALS = -12809.031242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48967 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48967 -0.73348 v5,v5c,v5x 0.12998 0.64142 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291273 -3.5291273 -3.5218990 -3.5218990 -3.5205377 :EIG00006: -3.5189375 -2.2574765 -2.2574512 -2.2562375 -2.2561483 :EIG00011: -2.2559939 -2.2559939 -2.2557495 -2.2557495 -2.2546507 :EIG00016: -2.2546087 -0.4890881 -0.3860598 0.0059274 0.1519536 :EIG00021: 0.1873024 0.1873024 0.2044734 0.2762490 0.2762490 :EIG00026: 0.2853207 0.3167044 0.3707661 0.3892648 0.3892648 :EIG00031: 0.4144177 0.4577399 0.5912685 0.5912685 0.6901572 :EIG00036: 0.7931834 0.7965959 0.8607806 0.8607806 0.8678903 :EIG00041: 1.1333836 1.1475541 1.1559292 1.3369209 1.3369209 :EIG00046: 1.3716642 1.4053050 1.4336178 1.4336178 1.4612297 :EIG00051: 1.5464599 1.5464599 1.6408832 1.6982342 1.7050379 :EIG00056: 1.7050379 1.7075817 1.7298861 1.7628883 1.8655029 :EIG00061: 1.9272401 1.9272401 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155660 0.210318 2.00000000 :BAN00023: 23 0.181231 0.225056 2.00000000 :BAN00024: 24 0.209354 0.291137 2.00000000 :BAN00025: 25 0.238672 0.291137 2.00000000 :BAN00026: 26 0.239277 0.321989 2.00000000 :BAN00027: 27 0.264499 0.329187 2.00000000 :BAN00028: 28 0.272945 0.370775 1.96175877 :BAN00029: 29 0.314125 0.400292 1.89302867 :BAN00030: 30 0.315071 0.413554 1.81841864 :BAN00031: 31 0.345755 0.471198 0.21146262 :BAN00032: 32 0.346321 0.484605 0.11534578 :BAN00033: 33 0.420300 0.591268 0.00000000 :BAN00034: 34 0.420419 0.591268 0.00000000 :BAN00035: 35 0.678223 0.857356 0.00000000 :BAN00036: 36 0.679560 0.877163 0.00000000 :BAN00037: 37 0.699285 0.914526 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2592 0.0328 2.1656 4.3545 0.0000 1.3600 1.1887 1.2998 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1817 6.1994 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.506777 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7418 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.558754 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094186211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421529750 Ry :2S 001: 2S -59.346046830 Ry :2PP001: 2P* -51.048160124 Ry :2P 001: 2P -50.130746916 Ry :3S 001: 3S -6.017453871 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.634 0.000 0.000 -859.634 :1S 002: 1S -2322.267925051 Ry :2S 002: 2S -355.324194667 Ry :2PP002: 2P* -332.849336451 Ry :2P 002: 2P -312.674398004 Ry :3S 002: 3S -70.068476974 Ry :3PP002: 3P* -60.830616650 Ry :3P 002: 3P -57.070309673 Ry :3DD002: 3D* -40.782173798 Ry :3D 002: 3D -39.995891729 Ry :4S 002: 4S -11.267904574 Ry :4PP002: 4P* -8.094143235 Ry :4P 002: 4P -7.380706046 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858453 0.000000 14883.104398 14888.962852 :RTO002: 2 114.705632 0.000000 226135.405014 226250.110646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002048 :DIS : CHARGE DISTANCE ( 0.0005785 for atom 1 spin 1) 0.0003917 :BIG check (qbig,qrms,qtot) 0.193D-03 0.307D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37566 DISTAN 0.0001981 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002823 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 1.1687 Expected 0.7307 Next 0.4881 All 1.1563 :INFO : Bounds 0.734D-01 0.200D+00 0.205D+00 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 4.551 RED 1.169 PRED 0.731 NEXT 0.488 :INFO : DMIXM and Projections 0.734D-01 0.488D+00 :DIRP : |BROYD|= 0.251D-02 |PRATT|= 0.412D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.539D-02 |PRATT|= 0.130D-02 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.243 0.000 0.000 -49.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.243000000 partial forces ------- FeTe.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.33050 *10**21 V / m**2 V20 TOT/SRF= -0.28622 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16525 0.00000 0.00000 0.16525 0.00000 0.00000 0.00000 0.16525 0.00000 0.00000 0.16525 0.00000 0.00000 0.00000 -0.33050 0.00000 0.00000 -0.33050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.40988 *10**21 V / m**2 V20 TOT/SRF= -7.28317 0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20494 0.00000 0.00000 4.20494 0.00000 0.00000 0.00000 4.20494 0.00000 0.00000 4.20494 0.00000 0.00000 0.00000 -8.40988 0.00000 0.00000 -8.40988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.694 0.000 0.000 807.694 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4466519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4466519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404337E-03 :DEN : DENSITY INTEGRALS = -12809.033738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48970 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22326 -0.48970 -0.73356 v5,v5c,v5x 0.13001 0.64143 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71255 -0.70153 v5,v5c,v5x 0.01101 0.71255 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291840 -3.5291840 -3.5219557 -3.5219557 -3.5204762 :EIG00006: -3.5188759 -2.2575153 -2.2574899 -2.2562755 -2.2561863 :EIG00011: -2.2560489 -2.2560489 -2.2558045 -2.2558045 -2.2547097 :EIG00016: -2.2546676 -0.4891130 -0.3860882 0.0059075 0.1518974 :EIG00021: 0.1872948 0.1872948 0.2044087 0.2762358 0.2762358 :EIG00026: 0.2853380 0.3167258 0.3706926 0.3892628 0.3892628 :EIG00031: 0.4143523 0.4577155 0.5912629 0.5912629 0.6901316 :EIG00036: 0.7931373 0.7966181 0.8607571 0.8607571 0.8678959 :EIG00041: 1.1333692 1.1475422 1.1559547 1.3369133 1.3369133 :EIG00046: 1.3716558 1.4053087 1.4336123 1.4336123 1.4612278 :EIG00051: 1.5464408 1.5464408 1.6408377 1.6982474 1.7050312 :EIG00056: 1.7050312 1.7075564 1.7298681 1.7628323 1.8654871 :EIG00061: 1.9272428 1.9272428 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155628 0.210288 2.00000000 :BAN00023: 23 0.181222 0.225037 2.00000000 :BAN00024: 24 0.209336 0.291125 2.00000000 :BAN00025: 25 0.238646 0.291125 2.00000000 :BAN00026: 26 0.239260 0.322003 2.00000000 :BAN00027: 27 0.264464 0.329189 2.00000000 :BAN00028: 28 0.272938 0.370702 1.96171889 :BAN00029: 29 0.314107 0.400288 1.89356161 :BAN00030: 30 0.315035 0.413547 1.81831608 :BAN00031: 31 0.345755 0.471184 0.21110740 :BAN00032: 32 0.346320 0.484592 0.11529602 :BAN00033: 33 0.420297 0.591263 0.00000000 :BAN00034: 34 0.420415 0.591263 0.00000000 :BAN00035: 35 0.678206 0.857346 0.00000000 :BAN00036: 36 0.679543 0.877149 0.00000000 :BAN00037: 37 0.699276 0.914508 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2593 0.0328 2.1656 4.3545 0.0000 1.3598 1.1891 1.3000 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1817 6.1995 0.3011 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.473581 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7418 0.1771 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.565501 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095983456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421181528 Ry :2S 001: 2S -59.345857379 Ry :2PP001: 2P* -51.047948401 Ry :2P 001: 2P -50.130537241 Ry :3S 001: 3S -6.017468884 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.335 0.000 0.000 -857.335 :1S 002: 1S -2322.267855781 Ry :2S 002: 2S -355.324156178 Ry :2PP002: 2P* -332.849291316 Ry :2P 002: 2P -312.674354829 Ry :3S 002: 3S -70.068494847 Ry :3PP002: 3P* -60.830632234 Ry :3P 002: 3P -57.070327268 Ry :3DD002: 3D* -40.782184998 Ry :3D 002: 3D -39.995903692 Ry :4S 002: 4S -11.267953224 Ry :4PP002: 4P* -8.094192104 Ry :4P 002: 4P -7.380755322 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858523 0.000000 14883.102026 14888.960549 :RTO002: 2 114.708440 0.000000 226135.397355 226250.105795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001448 :DIS : CHARGE DISTANCE ( 0.0003620 for atom 1 spin 1) 0.0002534 :BIG check (qbig,qrms,qtot) 0.121D-03 0.195D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37564 DISTAN 0.0001595 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.7857 Expected 0.4881 Next 0.5381 All 0.7697 :INFO : Bounds 0.954D-01 0.200D+00 0.186D+00 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 4.296 RED 0.786 PRED 0.488 NEXT 0.538 :INFO : DMIXM and Projections 0.954D-01 0.538D+00 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.407D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.509D-02 |PRATT|= 0.129D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.641 0.000 0.000 -49.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.641000000 partial forces ------- FeTe.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40834E+00 :EFG001: EFG = -0.34357 *10**21 V / m**2 V20 TOT/SRF= -0.29754 0.00985 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17179 0.00000 0.00000 0.17179 0.00000 0.00000 0.00000 0.17179 0.00000 0.00000 0.17179 0.00000 0.00000 0.00000 -0.34357 0.00000 0.00000 -0.34357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.39149 *10**21 V / m**2 V20 TOT/SRF= -7.26724 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19574 0.00000 0.00000 4.19574 0.00000 0.00000 0.00000 4.19574 0.00000 0.00000 4.19574 0.00000 0.00000 0.00000 -8.39149 0.00000 0.00000 -8.39149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.746 0.000 0.000 808.746 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4407998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4407998E-03 :DEN : DENSITY INTEGRALS = -12809.034628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48964 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22329 -0.48964 -0.73364 v5,v5c,v5x 0.13001 0.64141 -0.51140 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70152 v5,v5c,v5x 0.01101 0.71253 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292088 -3.5292088 -3.5219807 -3.5219807 -3.5203884 :EIG00006: -3.5187880 -2.2575157 -2.2574904 -2.2562763 -2.2561871 :EIG00011: -2.2560472 -2.2560472 -2.2558028 -2.2558028 -2.2547042 :EIG00016: -2.2546622 -0.4891126 -0.3860897 0.0059171 0.1518889 :EIG00021: 0.1873228 0.1873228 0.2043878 0.2762522 0.2762522 :EIG00026: 0.2853899 0.3167859 0.3706644 0.3892832 0.3892832 :EIG00031: 0.4143218 0.4577141 0.5912678 0.5912678 0.6901329 :EIG00036: 0.7931184 0.7966474 0.8607581 0.8607581 0.8679129 :EIG00041: 1.1333730 1.1475377 1.1559811 1.3369263 1.3369263 :EIG00046: 1.3716613 1.4053030 1.4336044 1.4336044 1.4612339 :EIG00051: 1.5464399 1.5464399 1.6408119 1.6982669 1.7050292 :EIG00056: 1.7050292 1.7075620 1.7298588 1.7628182 1.8654985 :EIG00061: 1.9272476 1.9272476 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155633 0.210291 2.00000000 :BAN00023: 23 0.181237 0.225037 2.00000000 :BAN00024: 24 0.209345 0.291148 2.00000000 :BAN00025: 25 0.238633 0.291148 2.00000000 :BAN00026: 26 0.239283 0.322056 2.00000000 :BAN00027: 27 0.264472 0.329223 2.00000000 :BAN00028: 28 0.272968 0.370674 1.96170056 :BAN00029: 29 0.314133 0.400307 1.89394917 :BAN00030: 30 0.315044 0.413564 1.81823593 :BAN00031: 31 0.345791 0.471196 0.21084927 :BAN00032: 32 0.346357 0.484603 0.11526507 :BAN00033: 33 0.420320 0.591268 0.00000000 :BAN00034: 34 0.420439 0.591268 0.00000000 :BAN00035: 35 0.678199 0.857355 0.00000000 :BAN00036: 36 0.679536 0.877157 0.00000000 :BAN00037: 37 0.699281 0.914516 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2592 0.0328 2.1656 4.3544 0.0000 1.3596 1.1894 1.3002 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1817 6.1994 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.442861 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7419 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.561964 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095494474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421216509 Ry :2S 001: 2S -59.345869711 Ry :2PP001: 2P* -51.047963648 Ry :2P 001: 2P -50.130552254 Ry :3S 001: 3S -6.017457464 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.798 0.000 0.000 -857.798 :1S 002: 1S -2322.267848313 Ry :2S 002: 2S -355.324145505 Ry :2PP002: 2P* -332.849281322 Ry :2P 002: 2P -312.674344644 Ry :3S 002: 3S -70.068481361 Ry :3PP002: 3P* -60.830618851 Ry :3P 002: 3P -57.070313895 Ry :3DD002: 3D* -40.782171707 Ry :3D 002: 3D -39.995890389 Ry :4S 002: 4S -11.267947176 Ry :4PP002: 4P* -8.094186943 Ry :4P 002: 4P -7.380750812 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858221 0.000000 14883.102764 14888.960985 :RTO002: 2 114.708923 0.000000 226135.395583 226250.104506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001628 :DIS : CHARGE DISTANCE ( 0.0003967 for atom 1 spin 1) 0.0002798 :BIG check (qbig,qrms,qtot) 0.132D-03 0.214D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37616 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001445 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.6569 Expected 0.5381 Next 0.4267 All 0.6659 :INFO : Bounds 0.143D+00 0.200D+00 0.234D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 0.657 PRED 0.538 NEXT 0.427 :INFO : DMIXM and Projections 0.143D+00 0.427D+00 :DIRP : |BROYD|= 0.210D-02 |PRATT|= 0.375D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.741D-02 |PRATT|= 0.128D-02 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.052 0.000 0.000 -49.052 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.052 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.052000000 partial forces ------- FeTe.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.37911 *10**21 V / m**2 V20 TOT/SRF= -0.32832 0.00975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18956 0.00000 0.00000 0.18956 0.00000 0.00000 0.00000 0.18956 0.00000 0.00000 0.18956 0.00000 0.00000 0.00000 -0.37911 0.00000 0.00000 -0.37911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.45847 *10**21 V / m**2 V20 TOT/SRF= -7.32525 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22924 0.00000 0.00000 4.22924 0.00000 0.00000 0.00000 4.22924 0.00000 0.00000 4.22924 0.00000 0.00000 0.00000 -8.45847 0.00000 0.00000 -8.45847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.063 0.000 0.000 811.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400799E-03 :DEN : DENSITY INTEGRALS = -12809.036021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48962 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48962 -0.73371 v5,v5c,v5x 0.12998 0.64138 -0.51139 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70149 v5,v5c,v5x 0.01099 0.71248 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292751 -3.5292751 -3.5220474 -3.5220474 -3.5202822 :EIG00006: -3.5186818 -2.2574805 -2.2574552 -2.2562423 -2.2561531 :EIG00011: -2.2559938 -2.2559938 -2.2557493 -2.2557493 -2.2546418 :EIG00016: -2.2545998 -0.4890917 -0.3860642 0.0059311 0.1518585 :EIG00021: 0.1873494 0.1873494 0.2043260 0.2762741 0.2762741 :EIG00026: 0.2854509 0.3168556 0.3705910 0.3892980 0.3892980 :EIG00031: 0.4142429 0.4577264 0.5912807 0.5912807 0.6901472 :EIG00036: 0.7931088 0.7966734 0.8607519 0.8607519 0.8679383 :EIG00041: 1.1333916 1.1475327 1.1559881 1.3369334 1.3369334 :EIG00046: 1.3716776 1.4052918 1.4335998 1.4335998 1.4612407 :EIG00051: 1.5464483 1.5464483 1.6408189 1.6982862 1.7050310 :EIG00056: 1.7050310 1.7075819 1.7298466 1.7628412 1.8655207 :EIG00061: 1.9272394 1.9272394 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155641 0.210299 2.00000000 :BAN00023: 23 0.181254 0.225043 2.00000000 :BAN00024: 24 0.209364 0.291174 2.00000000 :BAN00025: 25 0.238586 0.291174 2.00000000 :BAN00026: 26 0.239292 0.322114 2.00000000 :BAN00027: 27 0.264453 0.329263 2.00000000 :BAN00028: 28 0.272986 0.370600 1.96164361 :BAN00029: 29 0.314146 0.400321 1.89463038 :BAN00030: 30 0.315030 0.413578 1.81813860 :BAN00031: 31 0.345819 0.471209 0.21040512 :BAN00032: 32 0.346384 0.484617 0.11518229 :BAN00033: 33 0.420331 0.591281 0.00000000 :BAN00034: 34 0.420450 0.591281 0.00000000 :BAN00035: 35 0.678201 0.857367 0.00000000 :BAN00036: 36 0.679539 0.877171 0.00000000 :BAN00037: 37 0.699269 0.914524 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86492 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2592 0.0328 2.1656 4.3544 0.0000 1.3592 1.1899 1.3006 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1817 6.1994 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.396928 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7418 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.553014 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094406625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421242910 Ry :2S 001: 2S -59.345913920 Ry :2PP001: 2P* -51.048007011 Ry :2P 001: 2P -50.130595667 Ry :3S 001: 3S -6.017469206 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.321 0.000 0.000 -859.321 :1S 002: 1S -2322.267899106 Ry :2S 002: 2S -355.324167296 Ry :2PP002: 2P* -332.849309443 Ry :2P 002: 2P -312.674370912 Ry :3S 002: 3S -70.068451695 Ry :3PP002: 3P* -60.830591271 Ry :3P 002: 3P -57.070284560 Ry :3DD002: 3D* -40.782148043 Ry :3D 002: 3D -39.995866048 Ry :4S 002: 4S -11.267895962 Ry :4PP002: 4P* -8.094136268 Ry :4P 002: 4P -7.380700304 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858143 0.000000 14883.102461 14888.960605 :RTO002: 2 114.706900 0.000000 226135.402036 226250.108936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000601 :DIS : CHARGE DISTANCE ( 0.0003120 for atom 1 spin 1) 0.0001860 :BIG check (qbig,qrms,qtot) 0.104D-03 0.159D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37693 DISTAN 0.0000445 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0000594 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.4219 Expected 0.4267 Next 0.2453 All 0.4132 :INFO : Bounds 0.286D+00 0.200D+00 0.408D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 0.422 PRED 0.427 NEXT 0.245 :INFO : DMIXM and Projections 0.200D+00 0.245D+00 :DIRP : |BROYD|= 0.737D-03 |PRATT|= 0.216D-03 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.291D-02 |PRATT|= 0.737D-03 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256839 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.258 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.258000000 partial forces ------- FeTe.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.39468 *10**21 V / m**2 V20 TOT/SRF= -0.34181 0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19734 0.00000 0.00000 0.19734 0.00000 0.00000 0.00000 0.19734 0.00000 0.00000 0.19734 0.00000 0.00000 0.00000 -0.39468 0.00000 0.00000 -0.39468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.51584 *10**21 V / m**2 V20 TOT/SRF= -7.37493 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25792 0.00000 0.00000 4.25792 0.00000 0.00000 0.00000 4.25792 0.00000 0.00000 4.25792 0.00000 0.00000 0.00000 -8.51584 0.00000 0.00000 -8.51584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.775 0.000 0.000 811.775 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393583E-03 :DEN : DENSITY INTEGRALS = -12809.037186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48963 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48963 -0.73369 v5,v5c,v5x 0.12996 0.64137 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292580 -3.5292580 -3.5220300 -3.5220300 -3.5202216 :EIG00006: -3.5186211 -2.2574751 -2.2574498 -2.2562374 -2.2561482 :EIG00011: -2.2559783 -2.2559783 -2.2557338 -2.2557338 -2.2546231 :EIG00016: -2.2545811 -0.4890824 -0.3860520 0.0059366 0.1518652 :EIG00021: 0.1873719 0.1873719 0.2043320 0.2762928 0.2762928 :EIG00026: 0.2854876 0.3168977 0.3705999 0.3893162 0.3893162 :EIG00031: 0.4142517 0.4577341 0.5912947 0.5912947 0.6901566 :EIG00036: 0.7931260 0.7966804 0.8607501 0.8607501 0.8679470 :EIG00041: 1.1334077 1.1475357 1.1559775 1.3369339 1.3369339 :EIG00046: 1.3716781 1.4052873 1.4335996 1.4335996 1.4612396 :EIG00051: 1.5464556 1.5464556 1.6408424 1.6982863 1.7050337 :EIG00056: 1.7050337 1.7075966 1.7298499 1.7628673 1.8655297 :EIG00061: 1.9272361 1.9272361 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155649 0.210313 2.00000000 :BAN00023: 23 0.181267 0.225050 2.00000000 :BAN00024: 24 0.209380 0.291198 2.00000000 :BAN00025: 25 0.238594 0.291198 2.00000000 :BAN00026: 26 0.239315 0.322155 2.00000000 :BAN00027: 27 0.264466 0.329290 2.00000000 :BAN00028: 28 0.273009 0.370609 1.96164885 :BAN00029: 29 0.314174 0.400337 1.89472617 :BAN00030: 30 0.315051 0.413593 1.81811388 :BAN00031: 31 0.345853 0.471226 0.21032115 :BAN00032: 32 0.346418 0.484633 0.11518996 :BAN00033: 33 0.420356 0.591295 0.00000000 :BAN00034: 34 0.420476 0.591295 0.00000000 :BAN00035: 35 0.678217 0.857373 0.00000000 :BAN00036: 36 0.679555 0.877178 0.00000000 :BAN00037: 37 0.699266 0.914532 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1656 4.3545 0.0000 1.3591 1.1900 1.3006 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.385238 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7419 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.547858 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093340024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421146279 Ry :2S 001: 2S -59.345856306 Ry :2PP001: 2P* -51.047944955 Ry :2P 001: 2P -50.130533979 Ry :3S 001: 3S -6.017436769 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.908 0.000 0.000 -859.908 :1S 002: 1S -2322.267959658 Ry :2S 002: 2S -355.324211439 Ry :2PP002: 2P* -332.849357177 Ry :2P 002: 2P -312.674417589 Ry :3S 002: 3S -70.068464455 Ry :3PP002: 3P* -60.830605319 Ry :3P 002: 3P -57.070297432 Ry :3DD002: 3D* -40.782164573 Ry :3D 002: 3D -39.995882141 Ry :4S 002: 4S -11.267886644 Ry :4PP002: 4P* -8.094126365 Ry :4P 002: 4P -7.380689815 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858215 0.000000 14883.100943 14888.959159 :RTO002: 2 114.706026 0.000000 226135.407439 226250.113465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0001140 for atom 1 spin 1) 0.0000722 :BIG check (qbig,qrms,qtot) 0.380D-04 0.590D-04 0.722D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37708 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0000430 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.6608 Expected 0.2453 Next 0.2041 All 0.7132 :INFO : Bounds 0.280D+00 0.200D+00 0.490D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.771 RED 0.661 PRED 0.245 NEXT 0.204 :INFO : DMIXM and Projections 0.200D+00 0.204D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.124D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.524D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071254 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251445 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.133 0.000 0.000 -48.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.133 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.133000000 partial forces ------- FeTe.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.39431 *10**21 V / m**2 V20 TOT/SRF= -0.34148 0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19715 0.00000 0.00000 0.19715 0.00000 0.00000 0.00000 0.19715 0.00000 0.00000 0.19715 0.00000 0.00000 0.00000 -0.39431 0.00000 0.00000 -0.39431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.51512 *10**21 V / m**2 V20 TOT/SRF= -7.37431 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25756 0.00000 0.00000 4.25756 0.00000 0.00000 0.00000 4.25756 0.00000 0.00000 4.25756 0.00000 0.00000 0.00000 -8.51512 0.00000 0.00000 -8.51512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.884 0.000 0.000 811.884 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392907E-03 :DEN : DENSITY INTEGRALS = -12809.036120 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48964 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48964 -0.73369 v5,v5c,v5x 0.12996 0.64137 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292550 -3.5292550 -3.5220270 -3.5220270 -3.5202228 :EIG00006: -3.5186222 -2.2574835 -2.2574582 -2.2562457 -2.2561565 :EIG00011: -2.2559880 -2.2559880 -2.2557435 -2.2557435 -2.2546331 :EIG00016: -2.2545911 -0.4890841 -0.3860542 0.0059353 0.1518652 :EIG00021: 0.1873711 0.1873711 0.2043328 0.2762921 0.2762921 :EIG00026: 0.2854870 0.3168972 0.3706024 0.3893162 0.3893162 :EIG00031: 0.4142538 0.4577342 0.5912949 0.5912949 0.6901562 :EIG00036: 0.7931286 0.7966807 0.8607495 0.8607495 0.8679480 :EIG00041: 1.1334095 1.1475378 1.1559775 1.3369335 1.3369335 :EIG00046: 1.3716767 1.4052881 1.4336005 1.4336005 1.4612382 :EIG00051: 1.5464557 1.5464557 1.6408496 1.6982873 1.7050350 :EIG00056: 1.7050350 1.7075965 1.7298501 1.7628712 1.8655294 :EIG00061: 1.9272367 1.9272367 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155648 0.210312 2.00000000 :BAN00023: 23 0.181267 0.225050 2.00000000 :BAN00024: 24 0.209379 0.291197 2.00000000 :BAN00025: 25 0.238595 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322154 2.00000000 :BAN00027: 27 0.264466 0.329290 2.00000000 :BAN00028: 28 0.273009 0.370612 1.96165021 :BAN00029: 29 0.314174 0.400337 1.89470732 :BAN00030: 30 0.315052 0.413592 1.81812024 :BAN00031: 31 0.345853 0.471226 0.21032869 :BAN00032: 32 0.346418 0.484633 0.11519355 :BAN00033: 33 0.420357 0.591295 0.00000000 :BAN00034: 34 0.420476 0.591295 0.00000000 :BAN00035: 35 0.678220 0.857373 0.00000000 :BAN00036: 36 0.679558 0.877178 0.00000000 :BAN00037: 37 0.699267 0.914532 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271755 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1656 4.3545 0.0000 1.3591 1.1899 1.3006 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1817 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.386392 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7419 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.548283 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093517166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421140374 Ry :2S 001: 2S -59.345851146 Ry :2PP001: 2P* -51.047939610 Ry :2P 001: 2P -50.130528650 Ry :3S 001: 3S -6.017434884 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.923 0.000 0.000 -859.923 :1S 002: 1S -2322.267974092 Ry :2S 002: 2S -355.324226373 Ry :2PP002: 2P* -332.849372027 Ry :2P 002: 2P -312.674432464 Ry :3S 002: 3S -70.068479291 Ry :3PP002: 3P* -60.830620165 Ry :3P 002: 3P -57.070312237 Ry :3DD002: 3D* -40.782179463 Ry :3D 002: 3D -39.995897021 Ry :4S 002: 4S -11.267897891 Ry :4PP002: 4P* -8.094137232 Ry :4P 002: 4P -7.380700394 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858240 0.000000 14883.100500 14888.958740 :RTO002: 2 114.706413 0.000000 226135.407319 226250.113732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251445 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0000882 for atom 1 spin 1) 0.0000552 :BIG check (qbig,qrms,qtot) 0.294D-04 0.455D-04 0.552D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37708 DISTAN 0.0000215 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0000369 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.8370 Expected 0.2041 Next 0.1128 All 0.8562 :INFO : Bounds 0.234D+00 0.200D+00 0.886D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.764 RED 0.837 PRED 0.204 NEXT 0.113 :INFO : DMIXM and Projections 0.200D+00 0.113D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.101D-03 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.692D-03 |PRATT|= 0.449D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.039 0.000 0.000 -48.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.039 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.039000000 partial forces ------- FeTe.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.39221 *10**21 V / m**2 V20 TOT/SRF= -0.33966 0.00966 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19610 0.00000 0.00000 0.19610 0.00000 0.00000 0.00000 0.19610 0.00000 0.00000 0.19610 0.00000 0.00000 0.00000 -0.39221 0.00000 0.00000 -0.39221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.51090 *10**21 V / m**2 V20 TOT/SRF= -7.37066 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25545 0.00000 0.00000 4.25545 0.00000 0.00000 0.00000 4.25545 0.00000 0.00000 4.25545 0.00000 0.00000 0.00000 -8.51090 0.00000 0.00000 -8.51090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.737 0.000 0.000 811.737 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392165E-03 :DEN : DENSITY INTEGRALS = -12809.035472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64138 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70150 v5,v5c,v5x 0.01098 0.71247 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292444 -3.5292444 -3.5220162 -3.5220162 -3.5202246 :EIG00006: -3.5186240 -2.2574926 -2.2574673 -2.2562547 -2.2561654 :EIG00011: -2.2559996 -2.2559996 -2.2557552 -2.2557552 -2.2546455 :EIG00016: -2.2546035 -0.4890857 -0.3860563 0.0059340 0.1518692 :EIG00021: 0.1873717 0.1873717 0.2043396 0.2762927 0.2762927 :EIG00026: 0.2854864 0.3168969 0.3706126 0.3893178 0.3893178 :EIG00031: 0.4142636 0.4577346 0.5912965 0.5912965 0.6901571 :EIG00036: 0.7931349 0.7966814 0.8607500 0.8607500 0.8679495 :EIG00041: 1.1334125 1.1475411 1.1559776 1.3369341 1.3369341 :EIG00046: 1.3716745 1.4052900 1.4336024 1.4336024 1.4612371 :EIG00051: 1.5464567 1.5464567 1.6408604 1.6982886 1.7050375 :EIG00056: 1.7050375 1.7075974 1.7298521 1.7628780 1.8655294 :EIG00061: 1.9272385 1.9272385 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155648 0.210313 2.00000000 :BAN00023: 23 0.181268 0.225052 2.00000000 :BAN00024: 24 0.209380 0.291198 2.00000000 :BAN00025: 25 0.238600 0.291198 2.00000000 :BAN00026: 26 0.239317 0.322154 2.00000000 :BAN00027: 27 0.264470 0.329290 2.00000000 :BAN00028: 28 0.273011 0.370622 1.96165658 :BAN00029: 29 0.314177 0.400338 1.89464515 :BAN00030: 30 0.315057 0.413593 1.81813252 :BAN00031: 31 0.345856 0.471228 0.21036119 :BAN00032: 32 0.346421 0.484635 0.11520457 :BAN00033: 33 0.420360 0.591296 0.00000000 :BAN00034: 34 0.420480 0.591296 0.00000000 :BAN00035: 35 0.678225 0.857374 0.00000000 :BAN00036: 36 0.679563 0.877179 0.00000000 :BAN00037: 37 0.699269 0.914534 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1656 4.3545 0.0000 1.3591 1.1899 1.3006 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1817 6.1993 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.389766 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7419 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.549166 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093611383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421122122 Ry :2S 001: 2S -59.345834928 Ry :2PP001: 2P* -51.047922916 Ry :2P 001: 2P -50.130511998 Ry :3S 001: 3S -6.017427708 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.709 0.000 0.000 -859.709 :1S 002: 1S -2322.267982313 Ry :2S 002: 2S -355.324237254 Ry :2PP002: 2P* -332.849382371 Ry :2P 002: 2P -312.674442967 Ry :3S 002: 3S -70.068493795 Ry :3PP002: 3P* -60.830634526 Ry :3P 002: 3P -57.070326692 Ry :3DD002: 3D* -40.782193587 Ry :3D 002: 3D -39.995911186 Ry :4S 002: 4S -11.267910805 Ry :4PP002: 4P* -8.094149746 Ry :4P 002: 4P -7.380712624 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858275 0.000000 14883.099729 14888.958003 :RTO002: 2 114.706905 0.000000 226135.406431 226250.113336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000357 :DIS : CHARGE DISTANCE ( 0.0000490 for atom 1 spin 1) 0.0000424 :BIG check (qbig,qrms,qtot) 0.163D-04 0.303D-04 0.424D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0000139 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0000250 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.6639 Expected 0.1128 Next 0.1753 All 0.6770 :INFO : Bounds 0.295D+00 0.200D+00 0.570D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.758 RED 0.664 PRED 0.113 NEXT 0.175 :INFO : DMIXM and Projections 0.200D+00 0.175D+00 :DIRP : |BROYD|= 0.336D-03 |PRATT|= 0.652D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.304D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.972 0.000 0.000 -47.972 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.972 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.972000000 partial forces ------- FeTe.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.38757 *10**21 V / m**2 V20 TOT/SRF= -0.33564 0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19378 0.00000 0.00000 0.19378 0.00000 0.00000 0.00000 0.19378 0.00000 0.00000 0.19378 0.00000 0.00000 0.00000 -0.38757 0.00000 0.00000 -0.38757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50443 *10**21 V / m**2 V20 TOT/SRF= -7.36506 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25222 0.00000 0.00000 4.25222 0.00000 0.00000 0.00000 4.25222 0.00000 0.00000 4.25222 0.00000 0.00000 0.00000 -8.50443 0.00000 0.00000 -8.50443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.205 0.000 0.000 811.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391291E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391291E-03 :DEN : DENSITY INTEGRALS = -12809.036729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48966 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48966 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292381 -3.5292381 -3.5220099 -3.5220099 -3.5202437 :EIG00006: -3.5186432 -2.2574833 -2.2574580 -2.2562451 -2.2561559 :EIG00011: -2.2559927 -2.2559927 -2.2557482 -2.2557482 -2.2546394 :EIG00016: -2.2545974 -0.4890819 -0.3860517 0.0059343 0.1518739 :EIG00021: 0.1873678 0.1873678 0.2043449 0.2762919 0.2762919 :EIG00026: 0.2854756 0.3168842 0.3706207 0.3893153 0.3893153 :EIG00031: 0.4142707 0.4577375 0.5912986 0.5912986 0.6901614 :EIG00036: 0.7931434 0.7966783 0.8607523 0.8607523 0.8679491 :EIG00041: 1.1334150 1.1475441 1.1559755 1.3369348 1.3369348 :EIG00046: 1.3716757 1.4052938 1.4336066 1.4336066 1.4612388 :EIG00051: 1.5464604 1.5464604 1.6408728 1.6982892 1.7050412 :EIG00056: 1.7050412 1.7075997 1.7298559 1.7628887 1.8655311 :EIG00061: 1.9272393 1.9272393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155649 0.210315 2.00000000 :BAN00023: 23 0.181267 0.225056 2.00000000 :BAN00024: 24 0.209380 0.291196 2.00000000 :BAN00025: 25 0.238604 0.291196 2.00000000 :BAN00026: 26 0.239313 0.322143 2.00000000 :BAN00027: 27 0.264471 0.329284 2.00000000 :BAN00028: 28 0.273006 0.370630 1.96166043 :BAN00029: 29 0.314173 0.400336 1.89456273 :BAN00030: 30 0.315056 0.413591 1.81816024 :BAN00031: 31 0.345849 0.471228 0.21042316 :BAN00032: 32 0.346414 0.484635 0.11521223 :BAN00033: 33 0.420356 0.591299 0.00000000 :BAN00034: 34 0.420475 0.591299 0.00000000 :BAN00035: 35 0.678230 0.857376 0.00000000 :BAN00036: 36 0.679568 0.877181 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1656 4.3545 0.0000 1.3592 1.1898 1.3005 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1817 6.1993 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.396794 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1498 1.7419 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.550659 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093484415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8450539611 = 26.1699631364 sum_i Sigma_oo(i)*n(i)/2= 81.8880335854 *n/2= 81.8171659133 :EORB -0.730887040186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421121584 Ry :2S 001: 2S -59.345833272 Ry :2PP001: 2P* -51.047921253 Ry :2P 001: 2P -50.130510335 Ry :3S 001: 3S -6.017429549 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.221 0.000 0.000 -859.221 :1S 002: 1S -2322.267957297 Ry :2S 002: 2S -355.324216254 Ry :2PP002: 2P* -332.849360538 Ry :2P 002: 2P -312.674421380 Ry :3S 002: 3S -70.068479784 Ry :3PP002: 3P* -60.830620221 Ry :3P 002: 3P -57.070312663 Ry :3DD002: 3D* -40.782178752 Ry :3D 002: 3D -39.995896451 Ry :4S 002: 4S -11.267902375 Ry :4PP002: 4P* -8.094141446 Ry :4P 002: 4P -7.380704459 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858348 0.000000 14883.099074 14888.957422 :RTO002: 2 114.706677 0.000000 226135.404784 226250.111461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0000143 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.475D-05 0.836D-05 0.115D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0000042 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0000030 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.2295 Expected 0.1753 Next 0.8371 All 0.1330 :INFO : Bounds 0.400D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.571 RED 0.229 PRED 0.175 NEXT 0.837 :INFO : DMIXM and Projections 0.119D+00 0.837D+00 :DIRP : |BROYD|= 0.342D-04 |PRATT|= 0.111D-04 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.834D-04 |PRATT|= 0.241D-04 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.256813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.016 0.000 0.000 -48.016 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.016 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.016000000 partial forces ------- FeTe.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38735 *10**21 V / m**2 V20 TOT/SRF= -0.33545 0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19367 0.00000 0.00000 0.19367 0.00000 0.00000 0.00000 0.19367 0.00000 0.00000 0.19367 0.00000 0.00000 0.00000 -0.38735 0.00000 0.00000 -0.38735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50350 *10**21 V / m**2 V20 TOT/SRF= -7.36425 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25175 0.00000 0.00000 4.25175 0.00000 0.00000 0.00000 4.25175 0.00000 0.00000 4.25175 0.00000 0.00000 0.00000 -8.50350 0.00000 0.00000 -8.50350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.151 0.000 0.000 811.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391300E-03 :DEN : DENSITY INTEGRALS = -12809.037139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48966 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48966 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292377 -3.5292377 -3.5220096 -3.5220096 -3.5202434 :EIG00006: -3.5186429 -2.2574806 -2.2574553 -2.2562424 -2.2561532 :EIG00011: -2.2559898 -2.2559898 -2.2557453 -2.2557453 -2.2546364 :EIG00016: -2.2545944 -0.4890810 -0.3860506 0.0059351 0.1518748 :EIG00021: 0.1873683 0.1873683 0.2043455 0.2762925 0.2762925 :EIG00026: 0.2854758 0.3168843 0.3706212 0.3893156 0.3893156 :EIG00031: 0.4142711 0.4577380 0.5912991 0.5912991 0.6901623 :EIG00036: 0.7931440 0.7966783 0.8607529 0.8607529 0.8679489 :EIG00041: 1.1334153 1.1475441 1.1559756 1.3369353 1.3369353 :EIG00046: 1.3716762 1.4052939 1.4336066 1.4336066 1.4612394 :EIG00051: 1.5464610 1.5464610 1.6408727 1.6982893 1.7050413 :EIG00056: 1.7050413 1.7076004 1.7298562 1.7628897 1.8655320 :EIG00061: 1.9272393 1.9272393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155650 0.210315 2.00000000 :BAN00023: 23 0.181268 0.225056 2.00000000 :BAN00024: 24 0.209380 0.291196 2.00000000 :BAN00025: 25 0.238605 0.291196 2.00000000 :BAN00026: 26 0.239313 0.322144 2.00000000 :BAN00027: 27 0.264472 0.329284 2.00000000 :BAN00028: 28 0.273006 0.370631 1.96165939 :BAN00029: 29 0.314173 0.400336 1.89455503 :BAN00030: 30 0.315057 0.413592 1.81815740 :BAN00031: 31 0.345849 0.471228 0.21042136 :BAN00032: 32 0.346414 0.484635 0.11521023 :BAN00033: 33 0.420356 0.591299 0.00000000 :BAN00034: 34 0.420475 0.591299 0.00000000 :BAN00035: 35 0.678230 0.857376 0.00000000 :BAN00036: 36 0.679568 0.877182 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365838 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.449171 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091702343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421118453 Ry :2S 001: 2S -59.345831594 Ry :2PP001: 2P* -51.047919394 Ry :2P 001: 2P -50.130508493 Ry :3S 001: 3S -6.017429265 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.174 0.000 0.000 -859.174 :1S 002: 1S -2322.267953103 Ry :2S 002: 2S -355.324211960 Ry :2PP002: 2P* -332.849356265 Ry :2P 002: 2P -312.674417102 Ry :3S 002: 3S -70.068475501 Ry :3PP002: 3P* -60.830615935 Ry :3P 002: 3P -57.070308388 Ry :3DD002: 3D* -40.782174458 Ry :3D 002: 3D -39.995892160 Ry :4S 002: 4S -11.267899042 Ry :4PP002: 4P* -8.094138205 Ry :4P 002: 4P -7.380701289 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858536 0.000000 14883.099041 14888.957577 :RTO002: 2 114.708761 0.000000 226135.404685 226250.113446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004293 :DIS : CHARGE DISTANCE ( 0.0006313 for atom 1 spin 1) 0.0005303 :BIG check (qbig,qrms,qtot) 0.210D-03 0.382D-03 0.530D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000864 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001677 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 41.9379 Expected 0.8371 Next 0.0200 All 50.1040 :INFO : Bounds 0.597D-01 0.200D+00 0.500D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 41.938 PRED 0.837 NEXT 0.020 :INFO : DMIXM and Projections 0.597D-01 0.200D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.116D-03 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.729D-04 |PRATT|= 0.605D-03 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.023 0.000 0.000 -48.023 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.023 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.023000000 partial forces ------- FeTe.scf0 -------- --------- :ITE704:704. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.38745 *10**21 V / m**2 V20 TOT/SRF= -0.33554 0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19372 0.00000 0.00000 0.19372 0.00000 0.00000 0.00000 0.19372 0.00000 0.00000 0.19372 0.00000 0.00000 0.00000 -0.38745 0.00000 0.00000 -0.38745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50404 *10**21 V / m**2 V20 TOT/SRF= -7.36472 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25202 0.00000 0.00000 4.25202 0.00000 0.00000 0.00000 4.25202 0.00000 0.00000 4.25202 0.00000 0.00000 0.00000 -8.50404 0.00000 0.00000 -8.50404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.213 0.000 0.000 811.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391315E-03 :DEN : DENSITY INTEGRALS = -12809.036710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48966 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48966 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292380 -3.5292380 -3.5220098 -3.5220098 -3.5202441 :EIG00006: -3.5186435 -2.2574836 -2.2574583 -2.2562454 -2.2561562 :EIG00011: -2.2559930 -2.2559930 -2.2557486 -2.2557486 -2.2546398 :EIG00016: -2.2545978 -0.4890821 -0.3860519 0.0059342 0.1518738 :EIG00021: 0.1873675 0.1873675 0.2043449 0.2762917 0.2762917 :EIG00026: 0.2854753 0.3168838 0.3706208 0.3893151 0.3893151 :EIG00031: 0.4142708 0.4577375 0.5912986 0.5912986 0.6901613 :EIG00036: 0.7931434 0.7966781 0.8607523 0.8607523 0.8679489 :EIG00041: 1.1334150 1.1475442 1.1559755 1.3369347 1.3369347 :EIG00046: 1.3716757 1.4052939 1.4336067 1.4336067 1.4612387 :EIG00051: 1.5464603 1.5464603 1.6408728 1.6982891 1.7050412 :EIG00056: 1.7050412 1.7075995 1.7298559 1.7628886 1.8655310 :EIG00061: 1.9272393 1.9272393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155649 0.210315 2.00000000 :BAN00023: 23 0.181267 0.225056 2.00000000 :BAN00024: 24 0.209380 0.291195 2.00000000 :BAN00025: 25 0.238604 0.291195 2.00000000 :BAN00026: 26 0.239313 0.322143 2.00000000 :BAN00027: 27 0.264471 0.329284 2.00000000 :BAN00028: 28 0.273006 0.370630 1.96165908 :BAN00029: 29 0.314172 0.400336 1.89455392 :BAN00030: 30 0.315056 0.413591 1.81815691 :BAN00031: 31 0.345848 0.471228 0.21041982 :BAN00032: 32 0.346413 0.484635 0.11521027 :BAN00033: 33 0.420356 0.591299 0.00000000 :BAN00034: 34 0.420475 0.591299 0.00000000 :BAN00035: 35 0.678230 0.857376 0.00000000 :BAN00036: 36 0.679568 0.877181 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365954 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.449269 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091790672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421119270 Ry :2S 001: 2S -59.345831946 Ry :2PP001: 2P* -51.047919791 Ry :2P 001: 2P -50.130508885 Ry :3S 001: 3S -6.017429570 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.226 0.000 0.000 -859.226 :1S 002: 1S -2322.267957869 Ry :2S 002: 2S -355.324216841 Ry :2PP002: 2P* -332.849361122 Ry :2P 002: 2P -312.674421966 Ry :3S 002: 3S -70.068480361 Ry :3PP002: 3P* -60.830620798 Ry :3P 002: 3P -57.070313238 Ry :3DD002: 3D* -40.782179331 Ry :3D 002: 3D -39.995897030 Ry :4S 002: 4S -11.267902793 Ry :4PP002: 4P* -8.094141849 Ry :4P 002: 4P -7.380704852 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858540 0.000000 14883.099049 14888.957589 :RTO002: 2 114.708884 0.000000 226135.404789 226250.113674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704258 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004319 :DIS : CHARGE DISTANCE ( 0.0006300 for atom 1 spin 1) 0.0005310 :BIG check (qbig,qrms,qtot) 0.210D-03 0.382D-03 0.531D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0000864 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001676 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9998 Expected 0.0200 Next 0.0130 All 0.9994 :INFO : Bounds 0.598D-01 0.200D+00 0.770D+01 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.669 RED 1.000 PRED 0.020 NEXT 0.013 :INFO : DMIXM and Projections 0.598D-01 0.130D-01 :DIRP : |BROYD|= 0.596D-04 |PRATT|= 0.118D-03 ANGLE= 109.0 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.605D-03 ANGLE= 100.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.013 0.000 0.000 -48.013 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.013 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.013000000 partial forces ------- FeTe.scf0 -------- --------- :ITE705:705. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38707 *10**21 V / m**2 V20 TOT/SRF= -0.33521 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19354 0.00000 0.00000 0.19354 0.00000 0.00000 0.00000 0.19354 0.00000 0.00000 0.19354 0.00000 0.00000 0.00000 -0.38707 0.00000 0.00000 -0.38707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50278 *10**21 V / m**2 V20 TOT/SRF= -7.36362 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25139 0.00000 0.00000 4.25139 0.00000 0.00000 0.00000 4.25139 0.00000 0.00000 4.25139 0.00000 0.00000 0.00000 -8.50278 0.00000 0.00000 -8.50278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.161 0.000 0.000 811.161 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :DEN : DENSITY INTEGRALS = -12809.037244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48966 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48966 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292373 -3.5292373 -3.5220091 -3.5220091 -3.5202431 :EIG00006: -3.5186425 -2.2574799 -2.2574546 -2.2562417 -2.2561525 :EIG00011: -2.2559888 -2.2559888 -2.2557443 -2.2557443 -2.2546353 :EIG00016: -2.2545933 -0.4890809 -0.3860506 0.0059357 0.1518759 :EIG00021: 0.1873688 0.1873688 0.2043465 0.2762927 0.2762927 :EIG00026: 0.2854759 0.3168844 0.3706220 0.3893158 0.3893158 :EIG00031: 0.4142719 0.4577378 0.5912987 0.5912987 0.6901623 :EIG00036: 0.7931437 0.7966780 0.8607534 0.8607534 0.8679480 :EIG00041: 1.1334148 1.1475436 1.1559755 1.3369355 1.3369355 :EIG00046: 1.3716762 1.4052933 1.4336059 1.4336059 1.4612395 :EIG00051: 1.5464609 1.5464609 1.6408708 1.6982886 1.7050407 :EIG00056: 1.7050407 1.7076004 1.7298561 1.7628889 1.8655324 :EIG00061: 1.9272391 1.9272391 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225056 2.00000000 :BAN00024: 24 0.209380 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322144 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273007 0.370631 1.96165878 :BAN00029: 29 0.314174 0.400337 1.89454366 :BAN00030: 30 0.315057 0.413592 1.81815257 :BAN00031: 31 0.345849 0.471228 0.21042057 :BAN00032: 32 0.346415 0.484635 0.11520838 :BAN00033: 33 0.420357 0.591299 0.00000000 :BAN00034: 34 0.420476 0.591299 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699271 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365854 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448968 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091668169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421118006 Ry :2S 001: 2S -59.345831533 Ry :2PP001: 2P* -51.047919309 Ry :2P 001: 2P -50.130508410 Ry :3S 001: 3S -6.017428918 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.195 0.000 0.000 -859.195 :1S 002: 1S -2322.267953190 Ry :2S 002: 2S -355.324211492 Ry :2PP002: 2P* -332.849355909 Ry :2P 002: 2P -312.674416713 Ry :3S 002: 3S -70.068474244 Ry :3PP002: 3P* -60.830614711 Ry :3P 002: 3P -57.070307140 Ry :3DD002: 3D* -40.782173287 Ry :3D 002: 3D -39.995890979 Ry :4S 002: 4S -11.267897837 Ry :4PP002: 4P* -8.094137056 Ry :4P 002: 4P -7.380700178 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858522 0.000000 14883.099156 14888.957678 :RTO002: 2 114.708705 0.000000 226135.404836 226250.113541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004317 :DIS : CHARGE DISTANCE ( 0.0006384 for atom 1 spin 1) 0.0005351 :BIG check (qbig,qrms,qtot) 0.213D-03 0.385D-03 0.535D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000875 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001682 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 1.0084 Expected 0.0130 Next 0.0133 All 1.0044 :INFO : Bounds 0.595D-01 0.200D+00 0.751D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 1.008 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.595D-01 0.133D-01 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.121D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.606D-03 ANGLE= 137.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.034 0.000 0.000 -48.034 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.034 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.034000000 partial forces ------- FeTe.scf0 -------- --------- :ITE706:706. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38710 *10**21 V / m**2 V20 TOT/SRF= -0.33524 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19355 0.00000 0.00000 0.19355 0.00000 0.00000 0.00000 0.19355 0.00000 0.00000 0.19355 0.00000 0.00000 0.00000 -0.38710 0.00000 0.00000 -0.38710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50219 *10**21 V / m**2 V20 TOT/SRF= -7.36312 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25110 0.00000 0.00000 4.25110 0.00000 0.00000 0.00000 4.25110 0.00000 0.00000 4.25110 0.00000 0.00000 0.00000 -8.50219 0.00000 0.00000 -8.50219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.192 0.000 0.000 811.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391609E-03 :DEN : DENSITY INTEGRALS = -12809.037211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292371 -3.5292371 -3.5220089 -3.5220089 -3.5202417 :EIG00006: -3.5186411 -2.2574804 -2.2574551 -2.2562422 -2.2561530 :EIG00011: -2.2559892 -2.2559892 -2.2557448 -2.2557448 -2.2546357 :EIG00016: -2.2545937 -0.4890811 -0.3860508 0.0059359 0.1518762 :EIG00021: 0.1873694 0.1873694 0.2043468 0.2762930 0.2762930 :EIG00026: 0.2854768 0.3168855 0.3706222 0.3893163 0.3893163 :EIG00031: 0.4142720 0.4577377 0.5912987 0.5912987 0.6901623 :EIG00036: 0.7931434 0.7966785 0.8607535 0.8607535 0.8679481 :EIG00041: 1.1334148 1.1475436 1.1559759 1.3369358 1.3369358 :EIG00046: 1.3716762 1.4052931 1.4336057 1.4336057 1.4612395 :EIG00051: 1.5464608 1.5464608 1.6408703 1.6982888 1.7050406 :EIG00056: 1.7050406 1.7076005 1.7298560 1.7628886 1.8655326 :EIG00061: 1.9272393 1.9272393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225056 2.00000000 :BAN00024: 24 0.209381 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239315 0.322145 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273008 0.370632 1.96166018 :BAN00029: 29 0.314175 0.400337 1.89455239 :BAN00030: 30 0.315058 0.413593 1.81815476 :BAN00031: 31 0.345850 0.471229 0.21042239 :BAN00032: 32 0.346415 0.484636 0.11521028 :BAN00033: 33 0.420357 0.591299 0.00000000 :BAN00034: 34 0.420476 0.591299 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699271 0.914538 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365509 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448890 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091661902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421118551 Ry :2S 001: 2S -59.345831450 Ry :2PP001: 2P* -51.047919304 Ry :2P 001: 2P -50.130508399 Ry :3S 001: 3S -6.017428341 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.212 0.000 0.000 -859.212 :1S 002: 1S -2322.267953940 Ry :2S 002: 2S -355.324212138 Ry :2PP002: 2P* -332.849356576 Ry :2P 002: 2P -312.674417373 Ry :3S 002: 3S -70.068474741 Ry :3PP002: 3P* -60.830615213 Ry :3P 002: 3P -57.070307638 Ry :3DD002: 3D* -40.782173799 Ry :3D 002: 3D -39.995891490 Ry :4S 002: 4S -11.267898288 Ry :4PP002: 4P* -8.094137510 Ry :4P 002: 4P -7.380700635 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858514 0.000000 14883.099179 14888.957693 :RTO002: 2 114.708730 0.000000 226135.404820 226250.113551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004358 :DIS : CHARGE DISTANCE ( 0.0006417 for atom 1 spin 1) 0.0005387 :BIG check (qbig,qrms,qtot) 0.214D-03 0.388D-03 0.539D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37710 DISTAN 0.0000884 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001694 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.0084 Expected 0.0133 Next 0.0116 All 1.0071 :INFO : Bounds 0.591D-01 0.200D+00 0.862D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 3.793 RED 1.008 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.591D-01 0.116D-01 :DIRP : |BROYD|= 0.164D-04 |PRATT|= 0.123D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.397D-04 |PRATT|= 0.606D-03 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251348 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.020 0.000 0.000 -48.020 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.020 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.020000000 partial forces ------- FeTe.scf0 -------- --------- :ITE707:707. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38713 *10**21 V / m**2 V20 TOT/SRF= -0.33526 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19356 0.00000 0.00000 0.19356 0.00000 0.00000 0.00000 0.19356 0.00000 0.00000 0.19356 0.00000 0.00000 0.00000 -0.38713 0.00000 0.00000 -0.38713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50249 *10**21 V / m**2 V20 TOT/SRF= -7.36337 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25124 0.00000 0.00000 4.25124 0.00000 0.00000 0.00000 4.25124 0.00000 0.00000 4.25124 0.00000 0.00000 0.00000 -8.50249 0.00000 0.00000 -8.50249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.203 0.000 0.000 811.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391543E-03 :DEN : DENSITY INTEGRALS = -12809.037069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292374 -3.5292374 -3.5220093 -3.5220093 -3.5202426 :EIG00006: -3.5186420 -2.2574811 -2.2574558 -2.2562429 -2.2561537 :EIG00011: -2.2559900 -2.2559900 -2.2557455 -2.2557455 -2.2546365 :EIG00016: -2.2545945 -0.4890813 -0.3860511 0.0059357 0.1518759 :EIG00021: 0.1873689 0.1873689 0.2043465 0.2762926 0.2762926 :EIG00026: 0.2854762 0.3168847 0.3706219 0.3893158 0.3893158 :EIG00031: 0.4142717 0.4577376 0.5912984 0.5912984 0.6901621 :EIG00036: 0.7931434 0.7966781 0.8607533 0.8607533 0.8679478 :EIG00041: 1.1334147 1.1475436 1.1559756 1.3369356 1.3369356 :EIG00046: 1.3716760 1.4052930 1.4336056 1.4336056 1.4612392 :EIG00051: 1.5464607 1.5464607 1.6408705 1.6982885 1.7050406 :EIG00056: 1.7050406 1.7076003 1.7298559 1.7628886 1.8655324 :EIG00061: 1.9272391 1.9272391 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225056 2.00000000 :BAN00024: 24 0.209380 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322144 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273007 0.370631 1.96165877 :BAN00029: 29 0.314174 0.400337 1.89454454 :BAN00030: 30 0.315057 0.413592 1.81815184 :BAN00031: 31 0.345850 0.471228 0.21041944 :BAN00032: 32 0.346415 0.484635 0.11520818 :BAN00033: 33 0.420357 0.591298 0.00000000 :BAN00034: 34 0.420476 0.591298 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699271 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365675 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448906 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091693346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421117628 Ry :2S 001: 2S -59.345831445 Ry :2PP001: 2P* -51.047919189 Ry :2P 001: 2P -50.130508294 Ry :3S 001: 3S -6.017428876 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.224 0.000 0.000 -859.224 :1S 002: 1S -2322.267956148 Ry :2S 002: 2S -355.324214151 Ry :2PP002: 2P* -332.849358632 Ry :2P 002: 2P -312.674419417 Ry :3S 002: 3S -70.068476319 Ry :3PP002: 3P* -60.830616810 Ry :3P 002: 3P -57.070309214 Ry :3DD002: 3D* -40.782175433 Ry :3D 002: 3D -39.995893116 Ry :4S 002: 4S -11.267899235 Ry :4PP002: 4P* -8.094138419 Ry :4P 002: 4P -7.380701511 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858517 0.000000 14883.099166 14888.957683 :RTO002: 2 114.708746 0.000000 226135.404931 226250.113677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251348 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004345 :DIS : CHARGE DISTANCE ( 0.0006409 for atom 1 spin 1) 0.0005377 :BIG check (qbig,qrms,qtot) 0.214D-03 0.387D-03 0.538D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000881 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001690 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9972 Expected 0.0116 Next 0.0113 All 0.9976 :INFO : Bounds 0.592D-01 0.200D+00 0.885D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.997 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.592D-01 0.113D-01 :DIRP : |BROYD|= 0.152D-04 |PRATT|= 0.126D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.635D-04 |PRATT|= 0.607D-03 ANGLE= 140.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251346 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.021 0.000 0.000 -48.021 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.021 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.021000000 partial forces ------- FeTe.scf0 -------- --------- :ITE708:708. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38732 *10**21 V / m**2 V20 TOT/SRF= -0.33543 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19366 0.00000 0.00000 0.19366 0.00000 0.00000 0.00000 0.19366 0.00000 0.00000 0.19366 0.00000 0.00000 0.00000 -0.38732 0.00000 0.00000 -0.38732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50310 *10**21 V / m**2 V20 TOT/SRF= -7.36390 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25155 0.00000 0.00000 4.25155 0.00000 0.00000 0.00000 4.25155 0.00000 0.00000 4.25155 0.00000 0.00000 0.00000 -8.50310 0.00000 0.00000 -8.50310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.256 0.000 0.000 811.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391468E-03 :DEN : DENSITY INTEGRALS = -12809.036931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292373 -3.5292373 -3.5220092 -3.5220092 -3.5202417 :EIG00006: -3.5186411 -2.2574820 -2.2574567 -2.2562438 -2.2561546 :EIG00011: -2.2559906 -2.2559906 -2.2557462 -2.2557462 -2.2546370 :EIG00016: -2.2545950 -0.4890814 -0.3860513 0.0059358 0.1518761 :EIG00021: 0.1873692 0.1873692 0.2043466 0.2762927 0.2762927 :EIG00026: 0.2854768 0.3168854 0.3706220 0.3893160 0.3893160 :EIG00031: 0.4142717 0.4577376 0.5912983 0.5912983 0.6901621 :EIG00036: 0.7931435 0.7966781 0.8607533 0.8607533 0.8679478 :EIG00041: 1.1334148 1.1475436 1.1559755 1.3369356 1.3369356 :EIG00046: 1.3716759 1.4052927 1.4336053 1.4336053 1.4612390 :EIG00051: 1.5464606 1.5464606 1.6408706 1.6982884 1.7050404 :EIG00056: 1.7050404 1.7076004 1.7298557 1.7628889 1.8655326 :EIG00061: 1.9272390 1.9272390 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225055 2.00000000 :BAN00024: 24 0.209380 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322145 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273008 0.370631 1.96166018 :BAN00029: 29 0.314175 0.400337 1.89455247 :BAN00030: 30 0.315058 0.413592 1.81815481 :BAN00031: 31 0.345850 0.471228 0.21042238 :BAN00032: 32 0.346415 0.484635 0.11521016 :BAN00033: 33 0.420357 0.591298 0.00000000 :BAN00034: 34 0.420476 0.591298 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365455 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448766 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091699284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421116893 Ry :2S 001: 2S -59.345831168 Ry :2PP001: 2P* -51.047918870 Ry :2P 001: 2P -50.130507978 Ry :3S 001: 3S -6.017428519 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.263 0.000 0.000 -859.263 :1S 002: 1S -2322.267959467 Ry :2S 002: 2S -355.324216948 Ry :2PP002: 2P* -332.849361541 Ry :2P 002: 2P -312.674422293 Ry :3S 002: 3S -70.068478118 Ry :3PP002: 3P* -60.830618651 Ry :3P 002: 3P -57.070311015 Ry :3DD002: 3D* -40.782177352 Ry :3D 002: 3D -39.995895021 Ry :4S 002: 4S -11.267900145 Ry :4PP002: 4P* -8.094139294 Ry :4P 002: 4P -7.380702355 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858513 0.000000 14883.099165 14888.957679 :RTO002: 2 114.708762 0.000000 226135.405104 226250.113866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251346 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004361 :DIS : CHARGE DISTANCE ( 0.0006444 for atom 1 spin 1) 0.0005403 :BIG check (qbig,qrms,qtot) 0.215D-03 0.389D-03 0.540D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000886 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001700 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 1.0058 Expected 0.0113 Next 0.0113 All 1.0060 :INFO : Bounds 0.589D-01 0.200D+00 0.882D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 1.006 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.589D-01 0.113D-01 :DIRP : |BROYD|= 0.893D-05 |PRATT|= 0.127D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.328D-04 |PRATT|= 0.607D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.007 0.000 0.000 -48.007 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.007 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.007000000 partial forces ------- FeTe.scf0 -------- --------- :ITE709:709. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38723 *10**21 V / m**2 V20 TOT/SRF= -0.33535 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19361 0.00000 0.00000 0.19361 0.00000 0.00000 0.00000 0.19361 0.00000 0.00000 0.19361 0.00000 0.00000 0.00000 -0.38723 0.00000 0.00000 -0.38723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50241 *10**21 V / m**2 V20 TOT/SRF= -7.36330 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25120 0.00000 0.00000 4.25120 0.00000 0.00000 0.00000 4.25120 0.00000 0.00000 4.25120 0.00000 0.00000 0.00000 -8.50241 0.00000 0.00000 -8.50241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.225 0.000 0.000 811.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391525E-03 :DEN : DENSITY INTEGRALS = -12809.036931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292376 -3.5292376 -3.5220094 -3.5220094 -3.5202424 :EIG00006: -3.5186418 -2.2574821 -2.2574568 -2.2562439 -2.2561547 :EIG00011: -2.2559909 -2.2559909 -2.2557465 -2.2557465 -2.2546374 :EIG00016: -2.2545954 -0.4890815 -0.3860514 0.0059357 0.1518758 :EIG00021: 0.1873688 0.1873688 0.2043463 0.2762925 0.2762925 :EIG00026: 0.2854763 0.3168848 0.3706217 0.3893158 0.3893158 :EIG00031: 0.4142715 0.4577375 0.5912982 0.5912982 0.6901620 :EIG00036: 0.7931433 0.7966781 0.8607533 0.8607533 0.8679477 :EIG00041: 1.1334147 1.1475436 1.1559756 1.3369355 1.3369355 :EIG00046: 1.3716759 1.4052928 1.4336054 1.4336054 1.4612390 :EIG00051: 1.5464605 1.5464605 1.6408705 1.6982884 1.7050404 :EIG00056: 1.7050404 1.7076002 1.7298557 1.7628886 1.8655324 :EIG00061: 1.9272391 1.9272391 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210315 2.00000000 :BAN00023: 23 0.181268 0.225055 2.00000000 :BAN00024: 24 0.209380 0.291197 2.00000000 :BAN00025: 25 0.238605 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322144 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273007 0.370631 1.96165893 :BAN00029: 29 0.314174 0.400337 1.89454644 :BAN00030: 30 0.315057 0.413592 1.81815206 :BAN00031: 31 0.345850 0.471228 0.21041929 :BAN00032: 32 0.346415 0.484635 0.11520834 :BAN00033: 33 0.420357 0.591298 0.00000000 :BAN00034: 34 0.420476 0.591298 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365566 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448874 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091716053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421116408 Ry :2S 001: 2S -59.345830971 Ry :2PP001: 2P* -51.047918623 Ry :2P 001: 2P -50.130507736 Ry :3S 001: 3S -6.017428918 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.238 0.000 0.000 -859.238 :1S 002: 1S -2322.267958603 Ry :2S 002: 2S -355.324216378 Ry :2PP002: 2P* -332.849360908 Ry :2P 002: 2P -312.674421678 Ry :3S 002: 3S -70.068478071 Ry :3PP002: 3P* -60.830618582 Ry :3P 002: 3P -57.070310965 Ry :3DD002: 3D* -40.782177244 Ry :3D 002: 3D -39.995894920 Ry :4S 002: 4S -11.267900381 Ry :4PP002: 4P* -8.094139530 Ry :4P 002: 4P -7.380702594 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858515 0.000000 14883.099153 14888.957668 :RTO002: 2 114.708776 0.000000 226135.405009 226250.113785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704151 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004359 :DIS : CHARGE DISTANCE ( 0.0006420 for atom 1 spin 1) 0.0005389 :BIG check (qbig,qrms,qtot) 0.214D-03 0.388D-03 0.539D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000884 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001695 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9973 Expected 0.0113 Next 0.0116 All 0.9969 :INFO : Bounds 0.591D-01 0.200D+00 0.862D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.997 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.591D-01 0.116D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.127D-03 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.607D-03 ANGLE= 146.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251348 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.013 0.000 0.000 -48.013 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.013 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.013000000 partial forces ------- FeTe.scf0 -------- --------- :ITE710:710. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38739 *10**21 V / m**2 V20 TOT/SRF= -0.33549 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19369 0.00000 0.00000 0.19369 0.00000 0.00000 0.00000 0.19369 0.00000 0.00000 0.19369 0.00000 0.00000 0.00000 -0.38739 0.00000 0.00000 -0.38739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50410 *10**21 V / m**2 V20 TOT/SRF= -7.36477 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25205 0.00000 0.00000 4.25205 0.00000 0.00000 0.00000 4.25205 0.00000 0.00000 4.25205 0.00000 0.00000 0.00000 -8.50410 0.00000 0.00000 -8.50410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.363 0.000 0.000 811.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :DEN : DENSITY INTEGRALS = -12809.036752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70150 v5,v5c,v5x 0.01098 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292376 -3.5292376 -3.5220095 -3.5220095 -3.5202410 :EIG00006: -3.5186405 -2.2574826 -2.2574573 -2.2562445 -2.2561553 :EIG00011: -2.2559909 -2.2559909 -2.2557465 -2.2557465 -2.2546372 :EIG00016: -2.2545952 -0.4890816 -0.3860516 0.0059360 0.1518761 :EIG00021: 0.1873693 0.1873693 0.2043465 0.2762927 0.2762927 :EIG00026: 0.2854773 0.3168859 0.3706218 0.3893161 0.3893161 :EIG00031: 0.4142715 0.4577376 0.5912980 0.5912980 0.6901618 :EIG00036: 0.7931429 0.7966781 0.8607534 0.8607534 0.8679476 :EIG00041: 1.1334146 1.1475434 1.1559756 1.3369356 1.3369356 :EIG00046: 1.3716759 1.4052923 1.4336050 1.4336050 1.4612388 :EIG00051: 1.5464604 1.5464604 1.6408699 1.6982883 1.7050401 :EIG00056: 1.7050401 1.7076002 1.7298555 1.7628883 1.8655326 :EIG00061: 1.9272390 1.9272390 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225055 2.00000000 :BAN00024: 24 0.209381 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239315 0.322145 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273008 0.370631 1.96166013 :BAN00029: 29 0.314175 0.400337 1.89455498 :BAN00030: 30 0.315058 0.413592 1.81815404 :BAN00031: 31 0.345850 0.471228 0.21042090 :BAN00032: 32 0.346416 0.484635 0.11520995 :BAN00033: 33 0.420357 0.591298 0.00000000 :BAN00034: 34 0.420476 0.591298 0.00000000 :BAN00035: 35 0.678228 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365204 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448577 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091706300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421121649 Ry :2S 001: 2S -59.345833961 Ry :2PP001: 2P* -51.047921945 Ry :2P 001: 2P -50.130511027 Ry :3S 001: 3S -6.017428562 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.351 0.000 0.000 -859.351 :1S 002: 1S -2322.267962395 Ry :2S 002: 2S -355.324219264 Ry :2PP002: 2P* -332.849363985 Ry :2P 002: 2P -312.674424699 Ry :3S 002: 3S -70.068479355 Ry :3PP002: 3P* -60.830619933 Ry :3P 002: 3P -57.070312257 Ry :3DD002: 3D* -40.782178717 Ry :3D 002: 3D -39.995896371 Ry :4S 002: 4S -11.267900630 Ry :4PP002: 4P* -8.094139765 Ry :4P 002: 4P -7.380702811 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858506 0.000000 14883.099275 14888.957780 :RTO002: 2 114.708770 0.000000 226135.405340 226250.114109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251348 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004377 :DIS : CHARGE DISTANCE ( 0.0006502 for atom 1 spin 1) 0.0005439 :BIG check (qbig,qrms,qtot) 0.217D-03 0.392D-03 0.544D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37710 DISTAN 0.0000895 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001712 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0114 Expected 0.0116 Next 0.0102 All 1.0103 :INFO : Bounds 0.585D-01 0.200D+00 0.985D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 1.011 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.585D-01 0.102D-01 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.128D-03 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.672D-04 |PRATT|= 0.607D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.988 0.000 0.000 -47.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.988000000 partial forces ------- FeTe.scf0 -------- --------- :ITE711:711. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.38722 *10**21 V / m**2 V20 TOT/SRF= -0.33534 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19361 0.00000 0.00000 0.19361 0.00000 0.00000 0.00000 0.19361 0.00000 0.00000 0.19361 0.00000 0.00000 0.00000 -0.38722 0.00000 0.00000 -0.38722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.50315 *10**21 V / m**2 V20 TOT/SRF= -7.36394 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25157 0.00000 0.00000 4.25157 0.00000 0.00000 0.00000 4.25157 0.00000 0.00000 4.25157 0.00000 0.00000 0.00000 -8.50315 0.00000 0.00000 -8.50315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.293 0.000 0.000 811.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391511E-03 :DEN : DENSITY INTEGRALS = -12809.036870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48965 -0.73369 v5,v5c,v5x 0.12997 0.64139 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70151 v5,v5c,v5x 0.01098 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292374 -3.5292374 -3.5220093 -3.5220093 -3.5202420 :EIG00006: -3.5186414 -2.2574822 -2.2574569 -2.2562440 -2.2561548 :EIG00011: -2.2559908 -2.2559908 -2.2557463 -2.2557463 -2.2546371 :EIG00016: -2.2545951 -0.4890815 -0.3860514 0.0059359 0.1518761 :EIG00021: 0.1873690 0.1873690 0.2043466 0.2762926 0.2762926 :EIG00026: 0.2854766 0.3168852 0.3706220 0.3893159 0.3893159 :EIG00031: 0.4142717 0.4577376 0.5912981 0.5912981 0.6901619 :EIG00036: 0.7931432 0.7966781 0.8607534 0.8607534 0.8679476 :EIG00041: 1.1334147 1.1475435 1.1559756 1.3369356 1.3369356 :EIG00046: 1.3716760 1.4052926 1.4336053 1.4336053 1.4612389 :EIG00051: 1.5464605 1.5464605 1.6408703 1.6982884 1.7050403 :EIG00056: 1.7050403 1.7076002 1.7298557 1.7628886 1.8655325 :EIG00061: 1.9272390 1.9272390 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210316 2.00000000 :BAN00023: 23 0.181268 0.225055 2.00000000 :BAN00024: 24 0.209380 0.291197 2.00000000 :BAN00025: 25 0.238606 0.291197 2.00000000 :BAN00026: 26 0.239314 0.322145 2.00000000 :BAN00027: 27 0.264473 0.329285 2.00000000 :BAN00028: 28 0.273008 0.370631 1.96166015 :BAN00029: 29 0.314174 0.400337 1.89455192 :BAN00030: 30 0.315058 0.413592 1.81815493 :BAN00031: 31 0.345850 0.471228 0.21042286 :BAN00032: 32 0.346415 0.484635 0.11521013 :BAN00033: 33 0.420357 0.591298 0.00000000 :BAN00034: 34 0.420476 0.591298 0.00000000 :BAN00035: 35 0.678229 0.857376 0.00000000 :BAN00036: 36 0.679567 0.877182 0.00000000 :BAN00037: 37 0.699270 0.914537 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2582 0.0329 2.1657 4.3544 0.0000 1.3564 1.1891 1.3014 2.4113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1817 6.1984 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.365504 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6057 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7423 0.1772 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.448742 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091706616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421119004 Ry :2S 001: 2S -59.345832367 Ry :2PP001: 2P* -51.047920192 Ry :2P 001: 2P -50.130509289 Ry :3S 001: 3S -6.017428706 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.293 0.000 0.000 -859.293 :1S 002: 1S -2322.267960093 Ry :2S 002: 2S -355.324217455 Ry :2PP002: 2P* -332.849362073 Ry :2P 002: 2P -312.674422817 Ry :3S 002: 3S -70.068478421 Ry :3PP002: 3P* -60.830618963 Ry :3P 002: 3P -57.070311319 Ry :3DD002: 3D* -40.782177680 Ry :3D 002: 3D -39.995895346 Ry :4S 002: 4S -11.267900298 Ry :4PP002: 4P* -8.094139445 Ry :4P 002: 4P -7.380702503 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858512 0.000000 14883.099208 14888.957720 :RTO002: 2 114.708768 0.000000 226135.405158 226250.113926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004363 :DIS : CHARGE DISTANCE ( 0.0006453 for atom 1 spin 1) 0.0005408 :BIG check (qbig,qrms,qtot) 0.215D-03 0.389D-03 0.541D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0000888 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0001701 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9924 Expected 0.0102 Next 0.3501 All 0.9932 :INFO : Bounds 0.589D-01 0.200D+00 0.286D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 0.992 PRED 0.010 NEXT 0.350 :INFO : DMIXM and Projections 0.589D-01 0.350D+00 :DIRP : |BROYD|= 0.252D-02 |PRATT|= 0.139D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.813D-02 |PRATT|= 0.610D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.000 0.000 0.000 -48.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.000000000 partial forces ------- FeTe.scf0 -------- --------- :ITE712:712. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.37257 *10**21 V / m**2 V20 TOT/SRF= -0.32266 0.00961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18629 0.00000 0.00000 0.18629 0.00000 0.00000 0.00000 0.18629 0.00000 0.00000 0.18629 0.00000 0.00000 0.00000 -0.37257 0.00000 0.00000 -0.37257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.44315 *10**21 V / m**2 V20 TOT/SRF= -7.31198 0.01423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22157 0.00000 0.00000 4.22157 0.00000 0.00000 0.00000 4.22157 0.00000 0.00000 4.22157 0.00000 0.00000 0.00000 -8.44315 0.00000 0.00000 -8.44315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.953 0.000 0.000 804.953 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389956E-03 :DEN : DENSITY INTEGRALS = -12809.049113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48986 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22346 -0.48986 -0.73361 v5,v5c,v5x 0.13003 0.64147 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292529 -3.5292529 -3.5220246 -3.5220246 -3.5203895 :EIG00006: -3.5187891 -2.2574044 -2.2573790 -2.2561646 -2.2560754 :EIG00011: -2.2559390 -2.2559390 -2.2556946 -2.2556946 -2.2545964 :EIG00016: -2.2545544 -0.4890654 -0.3860271 0.0059102 0.1518425 :EIG00021: 0.1873104 0.1873104 0.2043182 0.2762637 0.2762637 :EIG00026: 0.2853818 0.3167754 0.3706026 0.3892767 0.3892767 :EIG00031: 0.4142601 0.4577445 0.5913115 0.5913115 0.6901679 :EIG00036: 0.7931618 0.7966572 0.8607428 0.8607428 0.8679510 :EIG00041: 1.1334133 1.1475529 1.1559658 1.3369179 1.3369179 :EIG00046: 1.3716866 1.4053340 1.4336463 1.4336463 1.4612511 :EIG00051: 1.5464713 1.5464713 1.6409201 1.6982969 1.7050627 :EIG00056: 1.7050627 1.7075879 1.7298745 1.7629048 1.8655116 :EIG00061: 1.9272411 1.9272411 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155624 0.210296 2.00000000 :BAN00023: 23 0.181251 0.225069 2.00000000 :BAN00024: 24 0.209360 0.291148 2.00000000 :BAN00025: 25 0.238572 0.291148 2.00000000 :BAN00026: 26 0.239246 0.322040 2.00000000 :BAN00027: 27 0.264418 0.329224 2.00000000 :BAN00028: 28 0.272932 0.370612 1.96163322 :BAN00029: 29 0.314091 0.400303 1.89432521 :BAN00030: 30 0.314994 0.413561 1.81826903 :BAN00031: 31 0.345762 0.471205 0.21058852 :BAN00032: 32 0.346328 0.484618 0.11520205 :BAN00033: 33 0.420299 0.591312 0.00000000 :BAN00034: 34 0.420418 0.591312 0.00000000 :BAN00035: 35 0.678243 0.857374 0.00000000 :BAN00036: 36 0.679582 0.877177 0.00000000 :BAN00037: 37 0.699265 0.914528 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2587 0.0329 2.1657 4.3544 0.0000 1.3567 1.1889 1.3012 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4580 0.1817 6.1989 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.401810 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6056 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1497 1.7420 0.1772 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.467005 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092102892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8048248895 = 26.1647088659 sum_i Sigma_oo(i)*n(i)/2= 81.8553001379 *n/2= 81.8546902489 :EORB -0.742316581242 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420984129 Ry :2S 001: 2S -59.345761230 Ry :2PP001: 2P* -51.047838732 Ry :2P 001: 2P -50.130428767 Ry :3S 001: 3S -6.017483769 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.357 0.000 0.000 -854.357 :1S 002: 1S -2322.267683110 Ry :2S 002: 2S -355.323991954 Ry :2PP002: 2P* -332.849125675 Ry :2P 002: 2P -312.674189638 Ry :3S 002: 3S -70.068344394 Ry :3PP002: 3P* -60.830481131 Ry :3P 002: 3P -57.070176967 Ry :3DD002: 3D* -40.782032840 Ry :3D 002: 3D -39.995751788 Ry :4S 002: 4S -11.267832295 Ry :4PP002: 4P* -8.094072954 Ry :4P 002: 4P -7.380637611 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859433 0.000000 14883.094092 14888.953525 :RTO002: 2 114.707409 0.000000 226135.388458 226250.095867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001703 :DIS : CHARGE DISTANCE ( 0.0001703 for atom 2 spin 1) 0.0001447 :BIG check (qbig,qrms,qtot) 0.568D-04 0.104D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0000537 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0000515 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.4785 Expected 0.3501 Next 0.9998 All 0.3235 :INFO : Bounds 0.118D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.058 RED 0.478 PRED 0.350 NEXT 1.000 :INFO : DMIXM and Projections 0.100D+00 0.100D+01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.136D-03 ANGLE= 1.1 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.334D-03 ANGLE= 2.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.404 0.000 0.000 -49.404 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.404 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.404000000 partial forces ------- FeTe.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.37446 *10**21 V / m**2 V20 TOT/SRF= -0.32430 0.00960 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18723 0.00000 0.00000 0.18723 0.00000 0.00000 0.00000 0.18723 0.00000 0.00000 0.18723 0.00000 0.00000 0.00000 -0.37446 0.00000 0.00000 -0.37446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.44075 *10**21 V / m**2 V20 TOT/SRF= -7.30991 0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22038 0.00000 0.00000 4.22038 0.00000 0.00000 0.00000 4.22038 0.00000 0.00000 4.22038 0.00000 0.00000 0.00000 -8.44075 0.00000 0.00000 -8.44075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.372 0.000 0.000 806.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389485E-03 :DEN : DENSITY INTEGRALS = -12809.047960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48986 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22347 -0.48986 -0.73361 v5,v5c,v5x 0.13004 0.64149 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292621 -3.5292621 -3.5220337 -3.5220337 -3.5203908 :EIG00006: -3.5187904 -2.2574027 -2.2573773 -2.2561630 -2.2560738 :EIG00011: -2.2559362 -2.2559362 -2.2556918 -2.2556918 -2.2545930 :EIG00016: -2.2545510 -0.4890665 -0.3860280 0.0059105 0.1518350 :EIG00021: 0.1873052 0.1873052 0.2043076 0.2762602 0.2762602 :EIG00026: 0.2853797 0.3167714 0.3705923 0.3892732 0.3892732 :EIG00031: 0.4142501 0.4577487 0.5913114 0.5913114 0.6901637 :EIG00036: 0.7931561 0.7966565 0.8607406 0.8607406 0.8679477 :EIG00041: 1.1334124 1.1475529 1.1559686 1.3369129 1.3369129 :EIG00046: 1.3716922 1.4053348 1.4336478 1.4336478 1.4612472 :EIG00051: 1.5464725 1.5464725 1.6409185 1.6982990 1.7050616 :EIG00056: 1.7050616 1.7075825 1.7298739 1.7629004 1.8655111 :EIG00061: 1.9272399 1.9272399 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155623 0.210296 2.00000000 :BAN00023: 23 0.181248 0.225066 2.00000000 :BAN00024: 24 0.209361 0.291143 2.00000000 :BAN00025: 25 0.238562 0.291143 2.00000000 :BAN00026: 26 0.239239 0.322035 2.00000000 :BAN00027: 27 0.264410 0.329224 2.00000000 :BAN00028: 28 0.272926 0.370602 1.96162239 :BAN00029: 29 0.314084 0.400299 1.89436945 :BAN00030: 30 0.314986 0.413557 1.81826684 :BAN00031: 31 0.345757 0.471203 0.21055045 :BAN00032: 32 0.346322 0.484617 0.11519087 :BAN00033: 33 0.420295 0.591311 0.00000000 :BAN00034: 34 0.420415 0.591311 0.00000000 :BAN00035: 35 0.678241 0.857375 0.00000000 :BAN00036: 36 0.679580 0.877177 0.00000000 :BAN00037: 37 0.699264 0.914524 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2610 0.0328 2.1656 4.3543 0.0000 1.3553 1.1915 1.3016 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2012 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.273133 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7410 0.1771 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.491245 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095122254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420999810 Ry :2S 001: 2S -59.345770026 Ry :2PP001: 2P* -51.047848445 Ry :2P 001: 2P -50.130438400 Ry :3S 001: 3S -6.017490035 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.421 0.000 0.000 -855.421 :1S 002: 1S -2322.267712207 Ry :2S 002: 2S -355.324013760 Ry :2PP002: 2P* -332.849149054 Ry :2P 002: 2P -312.674212553 Ry :3S 002: 3S -70.068352651 Ry :3PP002: 3P* -60.830489949 Ry :3P 002: 3P -57.070185270 Ry :3DD002: 3D* -40.782042718 Ry :3D 002: 3D -39.995761475 Ry :4S 002: 4S -11.267830779 Ry :4PP002: 4P* -8.094071223 Ry :4P 002: 4P -7.380635650 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858718 0.000000 14883.094423 14888.953142 :RTO002: 2 114.702866 0.000000 226135.390591 226250.093457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008975 :DIS : CHARGE DISTANCE ( 0.0014288 for atom 1 spin 1) 0.0011631 :BIG check (qbig,qrms,qtot) 0.476D-03 0.844D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37657 DISTAN 0.0001121 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0002713 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 4.0059 Expected 0.9998 Next 0.2021 All 4.8807 :INFO : Bounds 0.500D-01 0.200D+00 0.495D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.099 RED 4.006 PRED 1.000 NEXT 0.202 :INFO : DMIXM and Projections 0.500D-01 0.202D+00 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.143D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.817D-03 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.049 0.000 0.000 -49.049 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.049 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.049000000 partial forces ------- FeTe.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.37354 *10**21 V / m**2 V20 TOT/SRF= -0.32349 0.00961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18677 0.00000 0.00000 0.18677 0.00000 0.00000 0.00000 0.18677 0.00000 0.00000 0.18677 0.00000 0.00000 0.00000 -0.37354 0.00000 0.00000 -0.37354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.44278 *10**21 V / m**2 V20 TOT/SRF= -7.31166 0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22139 0.00000 0.00000 4.22139 0.00000 0.00000 0.00000 4.22139 0.00000 0.00000 4.22139 0.00000 0.00000 0.00000 -8.44278 0.00000 0.00000 -8.44278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.755 0.000 0.000 805.755 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389756E-03 :DEN : DENSITY INTEGRALS = -12809.048429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22346 -0.48985 -0.73361 v5,v5c,v5x 0.13003 0.64148 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292528 -3.5292528 -3.5220244 -3.5220244 -3.5203843 :EIG00006: -3.5187838 -2.2574058 -2.2573805 -2.2561662 -2.2560770 :EIG00011: -2.2559394 -2.2559394 -2.2556950 -2.2556950 -2.2545963 :EIG00016: -2.2545543 -0.4890664 -0.3860283 0.0059113 0.1518419 :EIG00021: 0.1873110 0.1873110 0.2043171 0.2762639 0.2762639 :EIG00026: 0.2853847 0.3167779 0.3706020 0.3892775 0.3892775 :EIG00031: 0.4142596 0.4577464 0.5913119 0.5913119 0.6901660 :EIG00036: 0.7931598 0.7966577 0.8607425 0.8607425 0.8679492 :EIG00041: 1.1334132 1.1475529 1.1559675 1.3369163 1.3369163 :EIG00046: 1.3716887 1.4053335 1.4336460 1.4336460 1.4612489 :EIG00051: 1.5464719 1.5464719 1.6409182 1.6982976 1.7050616 :EIG00056: 1.7050616 1.7075860 1.7298745 1.7629025 1.8655121 :EIG00061: 1.9272409 1.9272409 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155625 0.210297 2.00000000 :BAN00023: 23 0.181251 0.225068 2.00000000 :BAN00024: 24 0.209362 0.291148 2.00000000 :BAN00025: 25 0.238571 0.291148 2.00000000 :BAN00026: 26 0.239247 0.322042 2.00000000 :BAN00027: 27 0.264418 0.329227 2.00000000 :BAN00028: 28 0.272933 0.370611 1.96163172 :BAN00029: 29 0.314092 0.400303 1.89433737 :BAN00030: 30 0.314995 0.413561 1.81826598 :BAN00031: 31 0.345764 0.471206 0.21057521 :BAN00032: 32 0.346330 0.484619 0.11520104 :BAN00033: 33 0.420301 0.591312 0.00000000 :BAN00034: 34 0.420420 0.591312 0.00000000 :BAN00035: 35 0.678242 0.857375 0.00000000 :BAN00036: 36 0.679581 0.877177 0.00000000 :BAN00037: 37 0.699265 0.914527 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2609 0.0328 2.1656 4.3543 0.0000 1.3553 1.1915 1.3016 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2011 0.3011 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.273745 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7410 0.1771 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.491097 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094965383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420988811 Ry :2S 001: 2S -59.345761377 Ry :2PP001: 2P* -51.047839496 Ry :2P 001: 2P -50.130429476 Ry :3S 001: 3S -6.017481758 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.964 0.000 0.000 -854.964 :1S 002: 1S -2322.267704195 Ry :2S 002: 2S -355.324008321 Ry :2PP002: 2P* -332.849143053 Ry :2P 002: 2P -312.674206718 Ry :3S 002: 3S -70.068352106 Ry :3PP002: 3P* -60.830489202 Ry :3P 002: 3P -57.070184708 Ry :3DD002: 3D* -40.782041584 Ry :3D 002: 3D -39.995760409 Ry :4S 002: 4S -11.267833723 Ry :4PP002: 4P* -8.094074239 Ry :4P 002: 4P -7.380638744 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858653 0.000000 14883.094322 14888.952975 :RTO002: 2 114.702917 0.000000 226135.389859 226250.092776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008645 :DIS : CHARGE DISTANCE ( 0.0013863 for atom 1 spin 1) 0.0011254 :BIG check (qbig,qrms,qtot) 0.462D-03 0.817D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37657 DISTAN 0.0001093 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0002645 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9749 Expected 0.2021 Next 0.1736 All 0.9749 :INFO : Bounds 0.513D-01 0.200D+00 0.576D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 0.975 PRED 0.202 NEXT 0.174 :INFO : DMIXM and Projections 0.513D-01 0.174D+00 :DIRP : |BROYD|= 0.577D-03 |PRATT|= 0.145D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.817D-03 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257755 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.209 0.000 0.000 -49.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.209000000 partial forces ------- FeTe.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.38375 *10**21 V / m**2 V20 TOT/SRF= -0.33234 0.00958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19188 0.00000 0.00000 0.19188 0.00000 0.00000 0.00000 0.19188 0.00000 0.00000 0.19188 0.00000 0.00000 0.00000 -0.38375 0.00000 0.00000 -0.38375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.43593 *10**21 V / m**2 V20 TOT/SRF= -7.30573 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21797 0.00000 0.00000 4.21797 0.00000 0.00000 0.00000 4.21797 0.00000 0.00000 4.21797 0.00000 0.00000 0.00000 -8.43593 0.00000 0.00000 -8.43593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.126 0.000 0.000 811.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387849E-03 :DEN : DENSITY INTEGRALS = -12809.043447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48990 0.64154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22353 -0.48990 -0.73362 v5,v5c,v5x 0.13010 0.64154 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293204 -3.5293204 -3.5220922 -3.5220922 -3.5204076 :EIG00006: -3.5188071 -2.2573916 -2.2573663 -2.2561524 -2.2560632 :EIG00011: -2.2559213 -2.2559213 -2.2556768 -2.2556768 -2.2545756 :EIG00016: -2.2545336 -0.4890688 -0.3860292 0.0059089 0.1517942 :EIG00021: 0.1872779 0.1872779 0.2042490 0.2762416 0.2762416 :EIG00026: 0.2853637 0.3167474 0.3705310 0.3892521 0.3892521 :EIG00031: 0.4141887 0.4577625 0.5913074 0.5913074 0.6901486 :EIG00036: 0.7931295 0.7966526 0.8607297 0.8607297 0.8679386 :EIG00041: 1.1334073 1.1475509 1.1559778 1.3368939 1.3368939 :EIG00046: 1.3717134 1.4053372 1.4336535 1.4336535 1.4612346 :EIG00051: 1.5464753 1.5464753 1.6409129 1.6983078 1.7050580 :EIG00056: 1.7050580 1.7075621 1.7298673 1.7628846 1.8655082 :EIG00061: 1.9272329 1.9272329 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155614 0.210291 2.00000000 :BAN00023: 23 0.181234 0.225052 2.00000000 :BAN00024: 24 0.209360 0.291117 2.00000000 :BAN00025: 25 0.238509 0.291117 2.00000000 :BAN00026: 26 0.239204 0.322008 2.00000000 :BAN00027: 27 0.264364 0.329215 2.00000000 :BAN00028: 28 0.272892 0.370540 1.96157079 :BAN00029: 29 0.314043 0.400279 1.89465883 :BAN00030: 30 0.314938 0.413535 1.81826731 :BAN00031: 31 0.345722 0.471191 0.21038932 :BAN00032: 32 0.346288 0.484608 0.11511375 :BAN00033: 33 0.420268 0.591307 0.00000000 :BAN00034: 34 0.420387 0.591307 0.00000000 :BAN00035: 35 0.678230 0.857377 0.00000000 :BAN00036: 36 0.679570 0.877176 0.00000000 :BAN00037: 37 0.699255 0.914508 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2612 0.0328 2.1656 4.3544 0.0000 1.3552 1.1917 1.3017 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2014 0.3010 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.262385 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6053 1.1501 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7408 0.1771 0.0544 0.2596 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.489680 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096018343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421085765 Ry :2S 001: 2S -59.345832722 Ry :2PP001: 2P* -51.047914409 Ry :2P 001: 2P -50.130504075 Ry :3S 001: 3S -6.017534595 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.969 0.000 0.000 -858.969 :1S 002: 1S -2322.267801926 Ry :2S 002: 2S -355.324079396 Ry :2PP002: 2P* -332.849219901 Ry :2P 002: 2P -312.674281865 Ry :3S 002: 3S -70.068373353 Ry :3PP002: 3P* -60.830512513 Ry :3P 002: 3P -57.070206130 Ry :3DD002: 3D* -40.782068798 Ry :3D 002: 3D -39.995786926 Ry :4S 002: 4S -11.267819625 Ry :4PP002: 4P* -8.094059423 Ry :4P 002: 4P -7.380623136 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859000 0.000000 14883.095794 14888.954794 :RTO002: 2 114.702647 0.000000 226135.397798 226250.100445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3994617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010663 :DIS : CHARGE DISTANCE ( 0.0016308 for atom 1 spin 1) 0.0013485 :BIG check (qbig,qrms,qtot) 0.544D-03 0.974D-03 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001241 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003125 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 1.1588 Expected 0.1736 Next 0.1347 All 1.1800 :INFO : Bounds 0.435D-01 0.200D+00 0.743D+00 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 4.195 RED 1.159 PRED 0.174 NEXT 0.135 :INFO : DMIXM and Projections 0.435D-01 0.135D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.141D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.818D-03 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.843 0.000 0.000 -47.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.843 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.843000000 partial forces ------- FeTe.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.38754 *10**21 V / m**2 V20 TOT/SRF= -0.33562 0.00956 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19377 0.00000 0.00000 0.19377 0.00000 0.00000 0.00000 0.19377 0.00000 0.00000 0.19377 0.00000 0.00000 0.00000 -0.38754 0.00000 0.00000 -0.38754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.43325 *10**21 V / m**2 V20 TOT/SRF= -7.30341 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21662 0.00000 0.00000 4.21662 0.00000 0.00000 0.00000 4.21662 0.00000 0.00000 4.21662 0.00000 0.00000 0.00000 -8.43325 0.00000 0.00000 -8.43325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.796 0.000 0.000 811.796 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387270E-03 :DEN : DENSITY INTEGRALS = -12809.043087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48992 0.64155 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22355 -0.48992 -0.73363 v5,v5c,v5x 0.13011 0.64155 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293374 -3.5293374 -3.5221093 -3.5221093 -3.5204088 :EIG00006: -3.5188084 -2.2573845 -2.2573592 -2.2561454 -2.2560561 :EIG00011: -2.2559138 -2.2559138 -2.2556694 -2.2556694 -2.2545678 :EIG00016: -2.2545257 -0.4890678 -0.3860274 0.0059076 0.1517815 :EIG00021: 0.1872717 0.1872717 0.2042312 0.2762380 0.2762380 :EIG00026: 0.2853607 0.3167428 0.3705123 0.3892473 0.3892473 :EIG00031: 0.4141701 0.4577654 0.5913081 0.5913081 0.6901459 :EIG00036: 0.7931230 0.7966528 0.8607259 0.8607259 0.8679383 :EIG00041: 1.1334065 1.1475499 1.1559800 1.3368891 1.3368891 :EIG00046: 1.3717187 1.4053389 1.4336559 1.4336559 1.4612329 :EIG00051: 1.5464762 1.5464762 1.6409120 1.6983111 1.7050579 :EIG00056: 1.7050579 1.7075578 1.7298657 1.7628811 1.8655073 :EIG00061: 1.9272309 1.9272309 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155610 0.210289 2.00000000 :BAN00023: 23 0.181231 0.225050 2.00000000 :BAN00024: 24 0.209359 0.291112 2.00000000 :BAN00025: 25 0.238493 0.291112 2.00000000 :BAN00026: 26 0.239194 0.322002 2.00000000 :BAN00027: 27 0.264351 0.329213 2.00000000 :BAN00028: 28 0.272883 0.370522 1.96155574 :BAN00029: 29 0.314032 0.400274 1.89475855 :BAN00030: 30 0.314925 0.413530 1.81826387 :BAN00031: 31 0.345713 0.471188 0.21030536 :BAN00032: 32 0.346279 0.484606 0.11511648 :BAN00033: 33 0.420260 0.591308 0.00000000 :BAN00034: 34 0.420380 0.591308 0.00000000 :BAN00035: 35 0.678228 0.857377 0.00000000 :BAN00036: 36 0.679568 0.877175 0.00000000 :BAN00037: 37 0.699252 0.914504 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86485 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2613 0.0328 2.1656 4.3544 0.0000 1.3552 1.1918 1.3018 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2015 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.258260 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7553 9.9766 0.0152 0.6053 1.1501 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7408 0.1771 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489793 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096172699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421097478 Ry :2S 001: 2S -59.345842538 Ry :2PP001: 2P* -51.047924469 Ry :2P 001: 2P -50.130514115 Ry :3S 001: 3S -6.017546219 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.453 0.000 0.000 -859.453 :1S 002: 1S -2322.267812076 Ry :2S 002: 2S -355.324085352 Ry :2PP002: 2P* -332.849226781 Ry :2P 002: 2P -312.674288474 Ry :3S 002: 3S -70.068371300 Ry :3PP002: 3P* -60.830510790 Ry :3P 002: 3P -57.070204108 Ry :3DD002: 3D* -40.782067707 Ry :3D 002: 3D -39.995785724 Ry :4S 002: 4S -11.267812354 Ry :4PP002: 4P* -8.094052090 Ry :4P 002: 4P -7.380615715 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859100 0.000000 14883.095974 14888.955073 :RTO002: 2 114.702452 0.000000 226135.399146 226250.101599 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011208 :DIS : CHARGE DISTANCE ( 0.0016937 for atom 1 spin 1) 0.0014073 :BIG check (qbig,qrms,qtot) 0.565D-03 0.102D-02 0.141D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003253 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.0436 Expected 0.1347 Next 0.0469 All 1.0412 :INFO : Bounds 0.418D-01 0.200D+00 0.213D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 4.249 RED 1.044 PRED 0.135 NEXT 0.047 :INFO : DMIXM and Projections 0.418D-01 0.469D-01 :DIRP : |BROYD|= 0.915D-03 |PRATT|= 0.143D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.818D-03 ANGLE= 114.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.657 0.000 0.000 -47.657 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.657 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.657000000 partial forces ------- FeTe.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40814E+00 :EFG001: EFG = -0.41972 *10**21 V / m**2 V20 TOT/SRF= -0.36349 0.00943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20986 0.00000 0.00000 0.20986 0.00000 0.00000 0.00000 0.20986 0.00000 0.00000 0.20986 0.00000 0.00000 0.00000 -0.41972 0.00000 0.00000 -0.41972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10691E+00 :EFG002: EFG = -8.41204 *10**21 V / m**2 V20 TOT/SRF= -7.28504 0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20602 0.00000 0.00000 4.20602 0.00000 0.00000 0.00000 4.20602 0.00000 0.00000 4.20602 0.00000 0.00000 0.00000 -8.41204 0.00000 0.00000 -8.41204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.048 0.000 0.000 811.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383061E-03 :DEN : DENSITY INTEGRALS = -12809.046704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22370 -0.49006 -0.73364 v5,v5c,v5x 0.13016 0.64159 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294519 -3.5294519 -3.5222148 -3.5222148 -3.5203878 :EIG00006: -3.5187853 -2.2573156 -2.2572903 -2.2560769 -2.2559877 :EIG00011: -2.2558477 -2.2558477 -2.2556033 -2.2556033 -2.2545009 :EIG00016: -2.2544588 -0.4890512 -0.3860014 0.0058936 0.1516943 :EIG00021: 0.1872450 0.1872450 0.2041094 0.2762264 0.2762264 :EIG00026: 0.2853544 0.3167322 0.3703832 0.3892263 0.3892263 :EIG00031: 0.4140425 0.4577750 0.5913234 0.5913234 0.6901397 :EIG00036: 0.7930893 0.7966628 0.8606967 0.8606967 0.8679535 :EIG00041: 1.1334050 1.1475387 1.1559899 1.3368661 1.3368661 :EIG00046: 1.3717443 1.4053539 1.4336742 1.4336742 1.4612369 :EIG00051: 1.5464816 1.5464816 1.6409100 1.6983370 1.7050626 :EIG00056: 1.7050626 1.7075435 1.7298554 1.7628666 1.8655015 :EIG00061: 1.9272178 1.9272178 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155583 0.210270 2.00000000 :BAN00023: 23 0.181225 0.225047 2.00000000 :BAN00024: 24 0.209356 0.291090 2.00000000 :BAN00025: 25 0.238386 0.291090 2.00000000 :BAN00026: 26 0.239137 0.321982 2.00000000 :BAN00027: 27 0.264267 0.329207 2.00000000 :BAN00028: 28 0.272835 0.370392 1.96145880 :BAN00029: 29 0.313967 0.400255 1.89552900 :BAN00030: 30 0.314839 0.413510 1.81820995 :BAN00031: 31 0.345672 0.471173 0.20980359 :BAN00032: 32 0.346238 0.484597 0.11499865 :BAN00033: 33 0.420220 0.591323 0.00000000 :BAN00034: 34 0.420340 0.591323 0.00000000 :BAN00035: 35 0.678220 0.857380 0.00000000 :BAN00036: 36 0.679561 0.877175 0.00000000 :BAN00037: 37 0.699228 0.914486 0.00000000 Energy to separate low and high energystates: -0.04411 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86476 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2617 0.0328 2.1656 4.3544 0.0000 1.3551 1.1923 1.3020 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4578 0.1817 6.2019 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.223243 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7551 9.9766 0.0152 0.6052 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7405 0.1771 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.493990 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096483714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421094006 Ry :2S 001: 2S -59.345859343 Ry :2PP001: 2P* -51.047938268 Ry :2P 001: 2P -50.130528197 Ry :3S 001: 3S -6.017614293 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.693 0.000 0.000 -858.693 :1S 002: 1S -2322.267771454 Ry :2S 002: 2S -355.324037088 Ry :2PP002: 2P* -332.849180380 Ry :2P 002: 2P -312.674241538 Ry :3S 002: 3S -70.068306393 Ry :3PP002: 3P* -60.830446550 Ry :3P 002: 3P -57.070139308 Ry :3DD002: 3D* -40.782004835 Ry :3D 002: 3D -39.995722632 Ry :4S 002: 4S -11.267741594 Ry :4PP002: 4P* -8.093981782 Ry :4P 002: 4P -7.380545655 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859767 0.000000 14883.095865 14888.955631 :RTO002: 2 114.700313 0.000000 226135.402832 226250.103146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014885 :DIS : CHARGE DISTANCE ( 0.0028917 for atom 1 spin 1) 0.0021901 :BIG check (qbig,qrms,qtot) 0.964D-03 0.163D-02 0.219D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0004792 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 1.4257 Expected 0.0469 Next 0.0648 All 1.4702 :INFO : Bounds 0.284D-01 0.200D+00 0.154D+01 0.284D-01 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 1.426 PRED 0.047 NEXT 0.065 :INFO : DMIXM and Projections 0.284D-01 0.648D-01 :DIRP : |BROYD|= 0.653D-03 |PRATT|= 0.136D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.818D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.645 0.000 0.000 -47.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.645000000 partial forces ------- FeTe.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40818E+00 :EFG001: EFG = -0.39572 *10**21 V / m**2 V20 TOT/SRF= -0.34270 0.00953 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19786 0.00000 0.00000 0.19786 0.00000 0.00000 0.00000 0.19786 0.00000 0.00000 0.19786 0.00000 0.00000 0.00000 -0.39572 0.00000 0.00000 -0.39572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.42913 *10**21 V / m**2 V20 TOT/SRF= -7.29984 0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21456 0.00000 0.00000 4.21456 0.00000 0.00000 0.00000 4.21456 0.00000 0.00000 4.21456 0.00000 0.00000 0.00000 -8.42913 0.00000 0.00000 -8.42913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.330 0.000 0.000 813.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386095E-03 :DEN : DENSITY INTEGRALS = -12809.041782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48996 0.64157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22359 -0.48996 -0.73363 v5,v5c,v5x 0.13014 0.64157 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293790 -3.5293790 -3.5221510 -3.5221510 -3.5204150 :EIG00006: -3.5188146 -2.2573704 -2.2573451 -2.2561315 -2.2560422 :EIG00011: -2.2558987 -2.2558987 -2.2556542 -2.2556542 -2.2545516 :EIG00016: -2.2545096 -0.4890661 -0.3860239 0.0059047 0.1517523 :EIG00021: 0.1872565 0.1872565 0.2041896 0.2762286 0.2762286 :EIG00026: 0.2853522 0.3167307 0.3704680 0.3892351 0.3892351 :EIG00031: 0.4141257 0.4577713 0.5913079 0.5913079 0.6901396 :EIG00036: 0.7931076 0.7966524 0.8607174 0.8607174 0.8679375 :EIG00041: 1.1334039 1.1475471 1.1559844 1.3368789 1.3368789 :EIG00046: 1.3717299 1.4053417 1.4336605 1.4336605 1.4612292 :EIG00051: 1.5464775 1.5464775 1.6409096 1.6983178 1.7050572 :EIG00056: 1.7050572 1.7075483 1.7298611 1.7628733 1.8655052 :EIG00061: 1.9272259 1.9272259 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155602 0.210283 2.00000000 :BAN00023: 23 0.181224 0.225044 2.00000000 :BAN00024: 24 0.209358 0.291098 2.00000000 :BAN00025: 25 0.238456 0.291098 2.00000000 :BAN00026: 26 0.239171 0.321987 2.00000000 :BAN00027: 27 0.264320 0.329207 2.00000000 :BAN00028: 28 0.272862 0.370477 1.96152212 :BAN00029: 29 0.314005 0.400262 1.89499480 :BAN00030: 30 0.314893 0.413518 1.81825959 :BAN00031: 31 0.345692 0.471180 0.21016567 :BAN00032: 32 0.346258 0.484600 0.11507720 :BAN00033: 33 0.420242 0.591308 0.00000000 :BAN00034: 34 0.420362 0.591308 0.00000000 :BAN00035: 35 0.678222 0.857378 0.00000000 :BAN00036: 36 0.679562 0.877174 0.00000000 :BAN00037: 37 0.699245 0.914495 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86481 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5199 6.2615 0.0328 2.1656 4.3544 0.0000 1.3552 1.1919 1.3018 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4578 0.1818 6.2016 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.249011 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7407 0.1771 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489940 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096624431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421138049 Ry :2S 001: 2S -59.345875884 Ry :2PP001: 2P* -51.047958834 Ry :2P 001: 2P -50.130548392 Ry :3S 001: 3S -6.017576086 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.568 0.000 0.000 -860.568 :1S 002: 1S -2322.267836711 Ry :2S 002: 2S -355.324100575 Ry :2PP002: 2P* -332.849244072 Ry :2P 002: 2P -312.674305158 Ry :3S 002: 3S -70.068368597 Ry :3PP002: 3P* -60.830508826 Ry :3P 002: 3P -57.070201475 Ry :3DD002: 3D* -40.782067157 Ry :3D 002: 3D -39.995784924 Ry :4S 002: 4S -11.267797826 Ry :4PP002: 4P* -8.094037407 Ry :4P 002: 4P -7.380600825 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859297 0.000000 14883.096546 14888.955843 :RTO002: 2 114.702042 0.000000 226135.402196 226250.104238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012425 :DIS : CHARGE DISTANCE ( 0.0018449 for atom 1 spin 1) 0.0015437 :BIG check (qbig,qrms,qtot) 0.615D-03 0.111D-02 0.154D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0001427 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003573 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.7725 Expected 0.0648 Next 0.0480 All 0.7471 :INFO : Bounds 0.380D-01 0.200D+00 0.208D+01 0.380D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 0.773 PRED 0.065 NEXT 0.048 :INFO : DMIXM and Projections 0.380D-01 0.480D-01 :DIRP : |BROYD|= 0.624D-03 |PRATT|= 0.148D-03 ANGLE= 116.2 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.819D-03 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.238 0.000 0.000 -47.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.238000000 partial forces ------- FeTe.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40814E+00 :EFG001: EFG = -0.41831 *10**21 V / m**2 V20 TOT/SRF= -0.36227 0.00944 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20916 0.00000 0.00000 0.20916 0.00000 0.00000 0.00000 0.20916 0.00000 0.00000 0.20916 0.00000 0.00000 0.00000 -0.41831 0.00000 0.00000 -0.41831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10691E+00 :EFG002: EFG = -8.41459 *10**21 V / m**2 V20 TOT/SRF= -7.28725 0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20729 0.00000 0.00000 4.20729 0.00000 0.00000 0.00000 4.20729 0.00000 0.00000 4.20729 0.00000 0.00000 0.00000 -8.41459 0.00000 0.00000 -8.41459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.891 0.000 0.000 811.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383235E-03 :DEN : DENSITY INTEGRALS = -12809.044982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49006 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22370 -0.49006 -0.73364 v5,v5c,v5x 0.13017 0.64160 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294621 -3.5294621 -3.5222252 -3.5222252 -3.5204026 :EIG00006: -3.5188001 -2.2573198 -2.2572945 -2.2560811 -2.2559918 :EIG00011: -2.2558509 -2.2558509 -2.2556065 -2.2556065 -2.2545037 :EIG00016: -2.2544617 -0.4890530 -0.3860039 0.0058937 0.1516903 :EIG00021: 0.1872377 0.1872377 0.2041031 0.2762207 0.2762207 :EIG00026: 0.2853461 0.3167221 0.3703754 0.3892198 0.3892198 :EIG00031: 0.4140341 0.4577758 0.5913185 0.5913185 0.6901374 :EIG00036: 0.7930852 0.7966595 0.8606968 0.8606968 0.8679507 :EIG00041: 1.1334029 1.1475388 1.1559899 1.3368645 1.3368645 :EIG00046: 1.3717458 1.4053525 1.4336735 1.4336735 1.4612346 :EIG00051: 1.5464805 1.5464805 1.6409095 1.6983360 1.7050615 :EIG00056: 1.7050615 1.7075406 1.7298533 1.7628652 1.8655008 :EIG00061: 1.9272168 1.9272168 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155582 0.210268 2.00000000 :BAN00023: 23 0.181221 0.225044 2.00000000 :BAN00024: 24 0.209353 0.291082 2.00000000 :BAN00025: 25 0.238380 0.291082 2.00000000 :BAN00026: 26 0.239129 0.321971 2.00000000 :BAN00027: 27 0.264261 0.329201 2.00000000 :BAN00028: 28 0.272827 0.370385 1.96145234 :BAN00029: 29 0.313958 0.400249 1.89553417 :BAN00030: 30 0.314831 0.413505 1.81821601 :BAN00031: 31 0.345661 0.471168 0.20980734 :BAN00032: 32 0.346227 0.484593 0.11499014 :BAN00033: 33 0.420211 0.591318 0.00000000 :BAN00034: 34 0.420332 0.591318 0.00000000 :BAN00035: 35 0.678217 0.857379 0.00000000 :BAN00036: 36 0.679558 0.877173 0.00000000 :BAN00037: 37 0.699227 0.914483 0.00000000 Energy to separate low and high energystates: -0.04411 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86475 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2618 0.0328 2.1656 4.3544 0.0000 1.3551 1.1923 1.3020 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4879 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4578 0.1817 6.2020 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.224667 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7550 9.9766 0.0152 0.6052 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7405 0.1771 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.493661 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096838470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421135987 Ry :2S 001: 2S -59.345890581 Ry :2PP001: 2P* -51.047971082 Ry :2P 001: 2P -50.130560867 Ry :3S 001: 3S -6.017626722 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.339 0.000 0.000 -859.339 :1S 002: 1S -2322.267786922 Ry :2S 002: 2S -355.324049967 Ry :2PP002: 2P* -332.849193803 Ry :2P 002: 2P -312.674254800 Ry :3S 002: 3S -70.068314584 Ry :3PP002: 3P* -60.830454937 Ry :3P 002: 3P -57.070147510 Ry :3DD002: 3D* -40.782013586 Ry :3D 002: 3D -39.995731316 Ry :4S 002: 4S -11.267745822 Ry :4PP002: 4P* -8.093985870 Ry :4P 002: 4P -7.380549616 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859754 0.000000 14883.096331 14888.956085 :RTO002: 2 114.700440 0.000000 226135.403515 226250.103955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015027 :DIS : CHARGE DISTANCE ( 0.0028852 for atom 1 spin 1) 0.0021939 :BIG check (qbig,qrms,qtot) 0.962D-03 0.163D-02 0.219D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0001786 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0004779 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.2950 Expected 0.0480 Next 0.0317 All 1.3346 :INFO : Bounds 0.285D-01 0.200D+00 0.316D+01 0.285D-01 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 1.295 PRED 0.048 NEXT 0.032 :INFO : DMIXM and Projections 0.285D-01 0.317D-01 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.141D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.819D-03 ANGLE= 53.8 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.448 0.000 0.000 -47.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.448000000 partial forces ------- FeTe.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40818E+00 :EFG001: EFG = -0.40385 *10**21 V / m**2 V20 TOT/SRF= -0.34974 0.00951 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20192 0.00000 0.00000 0.20192 0.00000 0.00000 0.00000 0.20192 0.00000 0.00000 0.20192 0.00000 0.00000 0.00000 -0.40385 0.00000 0.00000 -0.40385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10690E+00 :EFG002: EFG = -8.41941 *10**21 V / m**2 V20 TOT/SRF= -7.29142 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20970 0.00000 0.00000 4.20970 0.00000 0.00000 0.00000 4.20970 0.00000 0.00000 4.20970 0.00000 0.00000 0.00000 -8.41941 0.00000 0.00000 -8.41941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.999 0.000 0.000 811.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384946E-03 :DEN : DENSITY INTEGRALS = -12809.045882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48998 0.64157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22362 -0.48998 -0.73364 v5,v5c,v5x 0.13014 0.64157 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293708 -3.5293708 -3.5221426 -3.5221426 -3.5203757 :EIG00006: -3.5187752 -2.2573518 -2.2573265 -2.2561129 -2.2560237 :EIG00011: -2.2558820 -2.2558820 -2.2556375 -2.2556375 -2.2545351 :EIG00016: -2.2544931 -0.4890603 -0.3860154 0.0059032 0.1517486 :EIG00021: 0.1872690 0.1872690 0.2041861 0.2762396 0.2762396 :EIG00026: 0.2853716 0.3167530 0.3704677 0.3892474 0.3892474 :EIG00031: 0.4141274 0.4577728 0.5913217 0.5913217 0.6901423 :EIG00036: 0.7931109 0.7966614 0.8607127 0.8607127 0.8679441 :EIG00041: 1.1334086 1.1475457 1.1559871 1.3368774 1.3368774 :EIG00046: 1.3717323 1.4053471 1.4336649 1.4336649 1.4612331 :EIG00051: 1.5464814 1.5464814 1.6409094 1.6983242 1.7050597 :EIG00056: 1.7050597 1.7075509 1.7298647 1.7628728 1.8655063 :EIG00061: 1.9272263 1.9272263 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155602 0.210287 2.00000000 :BAN00023: 23 0.181233 0.225050 2.00000000 :BAN00024: 24 0.209364 0.291111 2.00000000 :BAN00025: 25 0.238455 0.291111 2.00000000 :BAN00026: 26 0.239180 0.322008 2.00000000 :BAN00027: 27 0.264323 0.329221 2.00000000 :BAN00028: 28 0.272872 0.370477 1.96152109 :BAN00029: 29 0.314017 0.400273 1.89508829 :BAN00030: 30 0.314900 0.413528 1.81823512 :BAN00031: 31 0.345712 0.471190 0.21007712 :BAN00032: 32 0.346278 0.484610 0.11507838 :BAN00033: 33 0.420257 0.591322 0.00000000 :BAN00034: 34 0.420377 0.591322 0.00000000 :BAN00035: 35 0.678228 0.857382 0.00000000 :BAN00036: 36 0.679569 0.877178 0.00000000 :BAN00037: 37 0.699245 0.914497 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86482 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2614 0.0328 2.1656 4.3544 0.0000 1.3551 1.1920 1.3019 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4578 0.1818 6.2016 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.240569 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7407 0.1771 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.490546 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095849613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421033784 Ry :2S 001: 2S -59.345800433 Ry :2PP001: 2P* -51.047879167 Ry :2P 001: 2P -50.130469111 Ry :3S 001: 3S -6.017555402 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.514 0.000 0.000 -859.514 :1S 002: 1S -2322.267811990 Ry :2S 002: 2S -355.324076923 Ry :2PP002: 2P* -332.849220249 Ry :2P 002: 2P -312.674281389 Ry :3S 002: 3S -70.068346392 Ry :3PP002: 3P* -60.830486554 Ry :3P 002: 3P -57.070179284 Ry :3DD002: 3D* -40.782044785 Ry :3D 002: 3D -39.995762578 Ry :4S 002: 4S -11.267778824 Ry :4PP002: 4P* -8.094018671 Ry :4P 002: 4P -7.380582294 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859461 0.000000 14883.095490 14888.954950 :RTO002: 2 114.701514 0.000000 226135.402244 226250.103757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012653 :DIS : CHARGE DISTANCE ( 0.0018112 for atom 1 spin 1) 0.0015382 :BIG check (qbig,qrms,qtot) 0.604D-03 0.110D-02 0.154D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001496 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003508 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.7875 Expected 0.0317 Next 0.0395 All 0.7374 :INFO : Bounds 0.386D-01 0.200D+00 0.253D+01 0.386D-01 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 0.787 PRED 0.032 NEXT 0.039 :INFO : DMIXM and Projections 0.386D-01 0.395D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.162D-03 ANGLE= 115.9 DEGREES :DIRB : |BROYD|= 0.551D-03 |PRATT|= 0.819D-03 ANGLE= 123.1 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.515 0.000 0.000 -47.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.515000000 partial forces ------- FeTe.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40816E+00 :EFG001: EFG = -0.40956 *10**21 V / m**2 V20 TOT/SRF= -0.35469 0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20478 0.00000 0.00000 0.20478 0.00000 0.00000 0.00000 0.20478 0.00000 0.00000 0.20478 0.00000 0.00000 0.00000 -0.40956 0.00000 0.00000 -0.40956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10690E+00 :EFG002: EFG = -8.41562 *10**21 V / m**2 V20 TOT/SRF= -7.28814 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20781 0.00000 0.00000 4.20781 0.00000 0.00000 0.00000 4.20781 0.00000 0.00000 4.20781 0.00000 0.00000 0.00000 -8.41562 0.00000 0.00000 -8.41562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.313 0.000 0.000 812.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384118E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384118E-03 :DEN : DENSITY INTEGRALS = -12809.045756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49001 0.64158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22365 -0.49001 -0.73364 v5,v5c,v5x 0.13015 0.64158 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5294004 -3.5294004 -3.5221722 -3.5221722 -3.5203814 :EIG00006: -3.5187809 -2.2573393 -2.2573140 -2.2561005 -2.2560113 :EIG00011: -2.2558696 -2.2558696 -2.2556252 -2.2556252 -2.2545225 :EIG00016: -2.2544804 -0.4890578 -0.3860113 0.0059001 0.1517279 :EIG00021: 0.1872586 0.1872586 0.2041568 0.2762336 0.2762336 :EIG00026: 0.2853646 0.3167439 0.3704362 0.3892389 0.3892389 :EIG00031: 0.4140959 0.4577753 0.5913222 0.5913222 0.6901396 :EIG00036: 0.7931016 0.7966613 0.8607065 0.8607065 0.8679453 :EIG00041: 1.1334071 1.1475434 1.1559890 1.3368713 1.3368713 :EIG00046: 1.3717387 1.4053497 1.4336685 1.4336685 1.4612326 :EIG00051: 1.5464820 1.5464820 1.6409088 1.6983288 1.7050601 :EIG00056: 1.7050601 1.7075458 1.7298615 1.7628689 1.8655046 :EIG00061: 1.9272228 1.9272228 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155595 0.210281 2.00000000 :BAN00023: 23 0.181229 0.225048 2.00000000 :BAN00024: 24 0.209362 0.291102 2.00000000 :BAN00025: 25 0.238428 0.291102 2.00000000 :BAN00026: 26 0.239163 0.321997 2.00000000 :BAN00027: 27 0.264301 0.329216 2.00000000 :BAN00028: 28 0.272857 0.370445 1.96149695 :BAN00029: 29 0.313998 0.400266 1.89524947 :BAN00030: 30 0.314877 0.413520 1.81822837 :BAN00031: 31 0.345696 0.471184 0.20997636 :BAN00032: 32 0.346262 0.484605 0.11504885 :BAN00033: 33 0.420243 0.591322 0.00000000 :BAN00034: 34 0.420364 0.591322 0.00000000 :BAN00035: 35 0.678225 0.857381 0.00000000 :BAN00036: 36 0.679566 0.877177 0.00000000 :BAN00037: 37 0.699239 0.914492 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86480 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2615 0.0328 2.1656 4.3544 0.0000 1.3551 1.1921 1.3019 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4578 0.1818 6.2017 0.3010 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.234311 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7552 9.9766 0.0152 0.6052 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7406 0.1771 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.491376 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096132663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421050024 Ry :2S 001: 2S -59.345818067 Ry :2PP001: 2P* -51.047896631 Ry :2P 001: 2P -50.130486592 Ry :3S 001: 3S -6.017577057 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.715 0.000 0.000 -859.715 :1S 002: 1S -2322.267812226 Ry :2S 002: 2S -355.324074062 Ry :2PP002: 2P* -332.849218094 Ry :2P 002: 2P -312.674279029 Ry :3S 002: 3S -70.068337289 Ry :3PP002: 3P* -60.830477707 Ry :3P 002: 3P -57.070170210 Ry :3DD002: 3D* -40.782036439 Ry :3D 002: 3D -39.995754146 Ry :4S 002: 4S -11.267766106 Ry :4PP002: 4P* -8.094005960 Ry :4P 002: 4P -7.380569556 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859603 0.000000 14883.095643 14888.955245 :RTO002: 2 114.701121 0.000000 226135.403425 226250.104546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2736983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013544 :DIS : CHARGE DISTANCE ( 0.0019294 for atom 1 spin 1) 0.0016419 :BIG check (qbig,qrms,qtot) 0.643D-03 0.118D-02 0.164D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0001598 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0003748 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.0685 Expected 0.0395 Next 0.1578 All 1.0684 :INFO : Bounds 0.362D-01 0.200D+00 0.634D+00 0.362D-01 :DIRM : MEMORY 8/8 RESCALE 4.865 RED 1.069 PRED 0.039 NEXT 0.158 :INFO : DMIXM and Projections 0.362D-01 0.158D+00 :DIRP : |BROYD|= 0.273D-02 |PRATT|= 0.175D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.817D-02 |PRATT|= 0.822D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.402 0.000 0.000 -47.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.402000000 partial forces ------- FeTe.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.32149 *10**21 V / m**2 V20 TOT/SRF= -0.27842 0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16075 0.00000 0.00000 0.16075 0.00000 0.00000 0.00000 0.16075 0.00000 0.00000 0.16075 0.00000 0.00000 0.00000 -0.32149 0.00000 0.00000 -0.32149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.46308 *10**21 V / m**2 V20 TOT/SRF= -7.32924 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23154 0.00000 0.00000 4.23154 0.00000 0.00000 0.00000 4.23154 0.00000 0.00000 4.23154 0.00000 0.00000 0.00000 -8.46308 0.00000 0.00000 -8.46308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.175 0.000 0.000 816.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4459039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395436E-03 :DEN : DENSITY INTEGRALS = -12809.041100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48955 -0.73360 v5,v5c,v5x 0.12999 0.64144 -0.51146 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71254 -0.70154 v5,v5c,v5x 0.01100 0.71254 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289410 -3.5289410 -3.5217111 -3.5217111 -3.5202938 :EIG00006: -3.5186931 -2.2575437 -2.2575184 -2.2563041 -2.2562148 :EIG00011: -2.2560645 -2.2560645 -2.2558201 -2.2558201 -2.2547185 :EIG00016: -2.2546765 -0.4891080 -0.3860891 0.0059551 0.1520420 :EIG00021: 0.1874042 0.1874042 0.2046006 0.2763143 0.2763143 :EIG00026: 0.2854708 0.3168734 0.3709223 0.3893647 0.3893647 :EIG00031: 0.4145823 0.4577590 0.5913137 0.5913137 0.6901597 :EIG00036: 0.7932276 0.7966569 0.8608008 0.8608008 0.8679010 :EIG00041: 1.1334284 1.1475838 1.1559729 1.3369437 1.3369437 :EIG00046: 1.3716638 1.4053095 1.4336148 1.4336148 1.4612157 :EIG00051: 1.5464806 1.5464806 1.6409089 1.6982613 1.7050459 :EIG00056: 1.7050459 1.7075977 1.7299136 1.7629084 1.8655312 :EIG00061: 1.9272758 1.9272758 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210377 2.00000000 :BAN00023: 23 0.181280 0.225070 2.00000000 :BAN00024: 24 0.209411 0.291232 2.00000000 :BAN00025: 25 0.238814 0.291232 2.00000000 :BAN00026: 26 0.239417 0.322160 2.00000000 :BAN00027: 27 0.264624 0.329302 2.00000000 :BAN00028: 28 0.273082 0.370932 1.96187034 :BAN00029: 29 0.314292 0.400378 1.89274535 :BAN00030: 30 0.315230 0.413626 1.81835247 :BAN00031: 31 0.345932 0.471280 0.21152835 :BAN00032: 32 0.346498 0.484678 0.11550350 :BAN00033: 33 0.420460 0.591314 0.00000000 :BAN00034: 34 0.420578 0.591314 0.00000000 :BAN00035: 35 0.678274 0.857391 0.00000000 :BAN00036: 36 0.679611 0.877195 0.00000000 :BAN00037: 37 0.699338 0.914563 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46495 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2595 0.0328 2.1656 4.3543 0.0000 1.3555 1.1905 1.3010 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1291 0.4578 0.1819 6.1997 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.331171 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027329 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7417 0.1772 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.472641 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092084881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7994077181 = 26.1635975161 sum_i Sigma_oo(i)*n(i)/2= 81.8482247123 *n/2= 81.7690310222 :EORB -0.730521215618 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420820581 Ry :2S 001: 2S -59.345542104 Ry :2PP001: 2P* -51.047626642 Ry :2P 001: 2P -50.130216053 Ry :3S 001: 3S -6.017238756 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.223 0.000 0.000 -863.223 :1S 002: 1S -2322.268002661 Ry :2S 002: 2S -355.324269160 Ry :2PP002: 2P* -332.849411507 Ry :2P 002: 2P -312.674472898 Ry :3S 002: 3S -70.068549695 Ry :3PP002: 3P* -60.830689458 Ry :3P 002: 3P -57.070382439 Ry :3DD002: 3D* -40.782246592 Ry :3D 002: 3D -39.995964509 Ry :4S 002: 4S -11.267975930 Ry :4PP002: 4P* -8.094214250 Ry :4P 002: 4P -7.380776803 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857661 0.000000 14883.094624 14888.952285 :RTO002: 2 114.707897 0.000000 226135.397245 226250.105141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0003676 for atom 1 spin 1) 0.0002245 :BIG check (qbig,qrms,qtot) 0.123D-03 0.188D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0000579 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000666 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.2854 Expected 0.1578 Next 0.7718 All 0.1888 :INFO : Bounds 0.723D-01 0.200D+00 0.130D+00 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 4.586 RED 0.285 PRED 0.158 NEXT 0.772 :INFO : DMIXM and Projections 0.723D-01 0.772D+00 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.120D-03 ANGLE= 27.7 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.310D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.048 0.000 0.000 -47.048 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.048 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.048000000 partial forces ------- FeTe.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.32114 *10**21 V / m**2 V20 TOT/SRF= -0.27812 0.00991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16057 0.00000 0.00000 0.16057 0.00000 0.00000 0.00000 0.16057 0.00000 0.00000 0.16057 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000 -0.32114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.46062 *10**21 V / m**2 V20 TOT/SRF= -7.32711 0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23031 0.00000 0.00000 4.23031 0.00000 0.00000 0.00000 4.23031 0.00000 0.00000 4.23031 0.00000 0.00000 0.00000 -8.46062 0.00000 0.00000 -8.46062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.192 0.000 0.000 816.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395233E-03 :DEN : DENSITY INTEGRALS = -12809.040049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48952 -0.73361 v5,v5c,v5x 0.12997 0.64143 -0.51145 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289305 -3.5289305 -3.5217006 -3.5217006 -3.5202850 :EIG00006: -3.5186843 -2.2575495 -2.2575242 -2.2563100 -2.2562208 :EIG00011: -2.2560689 -2.2560689 -2.2558245 -2.2558245 -2.2547222 :EIG00016: -2.2546802 -0.4891084 -0.3860902 0.0059580 0.1520525 :EIG00021: 0.1874119 0.1874119 0.2046135 0.2763188 0.2763188 :EIG00026: 0.2854770 0.3168812 0.3709344 0.3893696 0.3893696 :EIG00031: 0.4145942 0.4577564 0.5913124 0.5913124 0.6901613 :EIG00036: 0.7932297 0.7966566 0.8608039 0.8608039 0.8678986 :EIG00041: 1.1334274 1.1475818 1.1559715 1.3369472 1.3369472 :EIG00046: 1.3716601 1.4053048 1.4336094 1.4336094 1.4612163 :EIG00051: 1.5464795 1.5464795 1.6409033 1.6982578 1.7050433 :EIG00056: 1.7050433 1.7076001 1.7299130 1.7629088 1.8655336 :EIG00061: 1.9272754 1.9272754 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155705 0.210380 2.00000000 :BAN00023: 23 0.181283 0.225071 2.00000000 :BAN00024: 24 0.209413 0.291239 2.00000000 :BAN00025: 25 0.238824 0.291239 2.00000000 :BAN00026: 26 0.239427 0.322168 2.00000000 :BAN00027: 27 0.264635 0.329305 2.00000000 :BAN00028: 28 0.273092 0.370944 1.96188211 :BAN00029: 29 0.314303 0.400383 1.89269858 :BAN00030: 30 0.315242 0.413631 1.81834568 :BAN00031: 31 0.345943 0.471283 0.21155969 :BAN00032: 32 0.346508 0.484679 0.11551395 :BAN00033: 33 0.420467 0.591312 0.00000000 :BAN00034: 34 0.420585 0.591312 0.00000000 :BAN00035: 35 0.678273 0.857391 0.00000000 :BAN00036: 36 0.679610 0.877196 0.00000000 :BAN00037: 37 0.699340 0.914565 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2584 0.0328 2.1657 4.3543 0.0000 1.3556 1.1888 1.3036 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4579 0.1821 6.1987 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.283587 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0152 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7423 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.564765 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089262927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420836072 Ry :2S 001: 2S -59.345548309 Ry :2PP001: 2P* -51.047634310 Ry :2P 001: 2P -50.130223589 Ry :3S 001: 3S -6.017229264 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.278 0.000 0.000 -863.278 :1S 002: 1S -2322.268032080 Ry :2S 002: 2S -355.324292503 Ry :2PP002: 2P* -332.849436134 Ry :2P 002: 2P -312.674497147 Ry :3S 002: 3S -70.068562362 Ry :3PP002: 3P* -60.830702568 Ry :3P 002: 3P -57.070395149 Ry :3DD002: 3D* -40.782260515 Ry :3D 002: 3D -39.995978284 Ry :4S 002: 4S -11.267981381 Ry :4PP002: 4P* -8.094219578 Ry :4P 002: 4P -7.380781985 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857783 0.000000 14883.095275 14888.953057 :RTO002: 2 114.711823 0.000000 226135.399223 226250.111046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4019355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004739 :DIS : CHARGE DISTANCE ( 0.0005766 for atom 1 spin 1) 0.0005253 :BIG check (qbig,qrms,qtot) 0.192D-03 0.373D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0001211 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001765 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 2.3867 Expected 0.7718 Next 0.2801 All 2.5778 :INFO : Bounds 0.362D-01 0.200D+00 0.357D+00 0.362D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 2.387 PRED 0.772 NEXT 0.280 :INFO : DMIXM and Projections 0.362D-01 0.280D+00 :DIRP : |BROYD|= 0.921D-04 |PRATT|= 0.121D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.438D-03 |PRATT|= 0.397D-03 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.086 0.000 0.000 -47.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.086000000 partial forces ------- FeTe.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40835E+00 :EFG001: EFG = -0.32472 *10**21 V / m**2 V20 TOT/SRF= -0.28122 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16236 0.00000 0.00000 0.16236 0.00000 0.00000 0.00000 0.16236 0.00000 0.00000 0.16236 0.00000 0.00000 0.00000 -0.32472 0.00000 0.00000 -0.32472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.45929 *10**21 V / m**2 V20 TOT/SRF= -7.32596 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22965 0.00000 0.00000 4.22965 0.00000 0.00000 0.00000 4.22965 0.00000 0.00000 4.22965 0.00000 0.00000 0.00000 -8.45929 0.00000 0.00000 -8.45929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.017 0.000 0.000 816.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4457334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394764E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394764E-03 :DEN : DENSITY INTEGRALS = -12809.041125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48955 0.64144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22316 -0.48955 -0.73360 v5,v5c,v5x 0.12999 0.64144 -0.51145 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289497 -3.5289497 -3.5217197 -3.5217197 -3.5202890 :EIG00006: -3.5186883 -2.2575376 -2.2575123 -2.2562981 -2.2562088 :EIG00011: -2.2560580 -2.2560580 -2.2558136 -2.2558136 -2.2547115 :EIG00016: -2.2546696 -0.4891060 -0.3860862 0.0059546 0.1520366 :EIG00021: 0.1874041 0.1874041 0.2045923 0.2763148 0.2763148 :EIG00026: 0.2854720 0.3168747 0.3709127 0.3893640 0.3893640 :EIG00031: 0.4145729 0.4577588 0.5913148 0.5913148 0.6901598 :EIG00036: 0.7932247 0.7966575 0.8607987 0.8607987 0.8679013 :EIG00041: 1.1334275 1.1475812 1.1559732 1.3369425 1.3369425 :EIG00046: 1.3716651 1.4053091 1.4336144 1.4336144 1.4612166 :EIG00051: 1.5464807 1.5464807 1.6409057 1.6982624 1.7050451 :EIG00056: 1.7050451 1.7075969 1.7299121 1.7629068 1.8655316 :EIG00061: 1.9272737 1.9272737 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155699 0.210376 2.00000000 :BAN00023: 23 0.181281 0.225070 2.00000000 :BAN00024: 24 0.209411 0.291232 2.00000000 :BAN00025: 25 0.238811 0.291232 2.00000000 :BAN00026: 26 0.239414 0.322160 2.00000000 :BAN00027: 27 0.264619 0.329302 2.00000000 :BAN00028: 28 0.273080 0.370922 1.96186355 :BAN00029: 29 0.314289 0.400378 1.89281033 :BAN00030: 30 0.315225 0.413626 1.81834420 :BAN00031: 31 0.345931 0.471280 0.21148724 :BAN00032: 32 0.346497 0.484677 0.11549468 :BAN00033: 33 0.420458 0.591315 0.00000000 :BAN00034: 34 0.420576 0.591315 0.00000000 :BAN00035: 35 0.678273 0.857391 0.00000000 :BAN00036: 36 0.679609 0.877196 0.00000000 :BAN00037: 37 0.699336 0.914562 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2585 0.0328 2.1657 4.3543 0.0000 1.3556 1.1889 1.3036 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4579 0.1820 6.1988 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.279973 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7568 9.9766 0.0152 0.6059 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1494 1.7422 0.1773 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.565976 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089399433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420824490 Ry :2S 001: 2S -59.345545902 Ry :2PP001: 2P* -51.047630543 Ry :2P 001: 2P -50.130219946 Ry :3S 001: 3S -6.017242964 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.101 0.000 0.000 -863.101 :1S 002: 1S -2322.268010911 Ry :2S 002: 2S -355.324273613 Ry :2PP002: 2P* -332.849416795 Ry :2P 002: 2P -312.674477942 Ry :3S 002: 3S -70.068547087 Ry :3PP002: 3P* -60.830687140 Ry :3P 002: 3P -57.070379865 Ry :3DD002: 3D* -40.782244823 Ry :3D 002: 3D -39.995962644 Ry :4S 002: 4S -11.267969316 Ry :4PP002: 4P* -8.094207645 Ry :4P 002: 4P -7.380770169 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857924 0.000000 14883.094903 14888.952827 :RTO002: 2 114.711558 0.000000 226135.398686 226250.110244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004077 :DIS : CHARGE DISTANCE ( 0.0004995 for atom 1 spin 1) 0.0004536 :BIG check (qbig,qrms,qtot) 0.167D-03 0.322D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0001156 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001684 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9542 Expected 0.2801 Next 0.1858 All 0.9544 :INFO : Bounds 0.379D-01 0.200D+00 0.538D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 0.954 PRED 0.280 NEXT 0.186 :INFO : DMIXM and Projections 0.379D-01 0.186D+00 :DIRP : |BROYD|= 0.562D-03 |PRATT|= 0.117D-03 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.396D-03 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.084 0.000 0.000 -47.084 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.084 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.084000000 partial forces ------- FeTe.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.32673 *10**21 V / m**2 V20 TOT/SRF= -0.28296 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16337 0.00000 0.00000 0.16337 0.00000 0.00000 0.00000 0.16337 0.00000 0.00000 0.16337 0.00000 0.00000 0.00000 -0.32673 0.00000 0.00000 -0.32673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.45041 *10**21 V / m**2 V20 TOT/SRF= -7.31827 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22520 0.00000 0.00000 4.22520 0.00000 0.00000 0.00000 4.22520 0.00000 0.00000 4.22520 0.00000 0.00000 0.00000 -8.45041 0.00000 0.00000 -8.45041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.200 0.000 0.000 815.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394805E-03 :DEN : DENSITY INTEGRALS = -12809.032808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48942 -0.73363 v5,v5c,v5x 0.12991 0.64134 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289523 -3.5289523 -3.5217229 -3.5217229 -3.5202837 :EIG00006: -3.5186831 -2.2575691 -2.2575438 -2.2563301 -2.2562408 :EIG00011: -2.2560839 -2.2560839 -2.2558395 -2.2558395 -2.2547347 :EIG00016: -2.2546927 -0.4891075 -0.3860911 0.0059647 0.1520647 :EIG00021: 0.1874233 0.1874233 0.2046197 0.2763231 0.2763231 :EIG00026: 0.2854788 0.3168874 0.3709257 0.3893685 0.3893685 :EIG00031: 0.4145806 0.4577385 0.5912946 0.5912946 0.6901692 :EIG00036: 0.7932234 0.7966501 0.8608114 0.8608114 0.8678947 :EIG00041: 1.1334168 1.1475682 1.1559610 1.3369618 1.3369618 :EIG00046: 1.3716431 1.4052819 1.4335857 1.4335857 1.4612237 :EIG00051: 1.5464687 1.5464687 1.6408808 1.6982430 1.7050330 :EIG00056: 1.7050330 1.7076104 1.7298986 1.7629124 1.8655411 :EIG00061: 1.9272675 1.9272675 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155712 0.210373 2.00000000 :BAN00023: 23 0.181283 0.225067 2.00000000 :BAN00024: 24 0.209404 0.291248 2.00000000 :BAN00025: 25 0.238831 0.291248 2.00000000 :BAN00026: 26 0.239433 0.322175 2.00000000 :BAN00027: 27 0.264649 0.329299 2.00000000 :BAN00028: 28 0.273104 0.370935 1.96188841 :BAN00029: 29 0.314310 0.400384 1.89275396 :BAN00030: 30 0.315246 0.413636 1.81830405 :BAN00031: 31 0.345947 0.471273 0.21155703 :BAN00032: 32 0.346512 0.484669 0.11549655 :BAN00033: 33 0.420458 0.591295 0.00000000 :BAN00034: 34 0.420575 0.591295 0.00000000 :BAN00035: 35 0.678257 0.857383 0.00000000 :BAN00036: 36 0.679593 0.877192 0.00000000 :BAN00037: 37 0.699332 0.914570 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3556 1.1888 1.3037 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1987 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.277349 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.561938 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089673429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421043797 Ry :2S 001: 2S -59.345692110 Ry :2PP001: 2P* -51.047788036 Ry :2P 001: 2P -50.130376411 Ry :3S 001: 3S -6.017248558 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.689 0.000 0.000 -862.689 :1S 002: 1S -2322.268126851 Ry :2S 002: 2S -355.324367933 Ry :2PP002: 2P* -332.849515654 Ry :2P 002: 2P -312.674575459 Ry :3S 002: 3S -70.068603834 Ry :3PP002: 3P* -60.830745450 Ry :3P 002: 3P -57.070436755 Ry :3DD002: 3D* -40.782305982 Ry :3D 002: 3D -39.996023279 Ry :4S 002: 4S -11.267999829 Ry :4PP002: 4P* -8.094237631 Ry :4P 002: 4P -7.380799570 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857238 0.000000 14883.099144 14888.956382 :RTO002: 2 114.711183 0.000000 226135.405906 226250.117089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005415 :DIS : CHARGE DISTANCE ( 0.0008724 for atom 1 spin 1) 0.0007069 :BIG check (qbig,qrms,qtot) 0.291D-03 0.513D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37654 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001997 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.1263 Expected 0.1858 Next 0.1591 All 1.1760 :INFO : Bounds 0.322D-01 0.200D+00 0.628D+00 0.322D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 1.126 PRED 0.186 NEXT 0.159 :INFO : DMIXM and Projections 0.322D-01 0.159D+00 :DIRP : |BROYD|= 0.644D-04 |PRATT|= 0.104D-03 ANGLE= 76.3 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.395D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.489 0.000 0.000 -47.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.489 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.489000000 partial forces ------- FeTe.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.32931 *10**21 V / m**2 V20 TOT/SRF= -0.28519 0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16466 0.00000 0.00000 0.16466 0.00000 0.00000 0.00000 0.16466 0.00000 0.00000 0.16466 0.00000 0.00000 0.00000 -0.32931 0.00000 0.00000 -0.32931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.44647 *10**21 V / m**2 V20 TOT/SRF= -7.31486 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22324 0.00000 0.00000 4.22324 0.00000 0.00000 0.00000 4.22324 0.00000 0.00000 4.22324 0.00000 0.00000 0.00000 -8.44647 0.00000 0.00000 -8.44647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.549 0.000 0.000 814.549 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394691E-03 :DEN : DENSITY INTEGRALS = -12809.033356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48942 -0.73363 v5,v5c,v5x 0.12990 0.64133 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289573 -3.5289573 -3.5217280 -3.5217280 -3.5202786 :EIG00006: -3.5186780 -2.2575646 -2.2575393 -2.2563256 -2.2562363 :EIG00011: -2.2560801 -2.2560801 -2.2558357 -2.2558357 -2.2547311 :EIG00016: -2.2546891 -0.4891056 -0.3860885 0.0059641 0.1520622 :EIG00021: 0.1874251 0.1874251 0.2046155 0.2763248 0.2763248 :EIG00026: 0.2854807 0.3168902 0.3709203 0.3893694 0.3893694 :EIG00031: 0.4145748 0.4577367 0.5912956 0.5912956 0.6901709 :EIG00036: 0.7932229 0.7966513 0.8608105 0.8608105 0.8678969 :EIG00041: 1.1334166 1.1475666 1.1559603 1.3369628 1.3369628 :EIG00046: 1.3716420 1.4052815 1.4335852 1.4335852 1.4612261 :EIG00051: 1.5464683 1.5464683 1.6408798 1.6982435 1.7050332 :EIG00056: 1.7050332 1.7076122 1.7298975 1.7629131 1.8655415 :EIG00061: 1.9272666 1.9272666 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155711 0.210372 2.00000000 :BAN00023: 23 0.181285 0.225068 2.00000000 :BAN00024: 24 0.209404 0.291249 2.00000000 :BAN00025: 25 0.238830 0.291249 2.00000000 :BAN00026: 26 0.239433 0.322178 2.00000000 :BAN00027: 27 0.264648 0.329299 2.00000000 :BAN00028: 28 0.273104 0.370930 1.96188536 :BAN00029: 29 0.314310 0.400385 1.89279856 :BAN00030: 30 0.315244 0.413638 1.81829624 :BAN00031: 31 0.345948 0.471273 0.21152856 :BAN00032: 32 0.346513 0.484669 0.11549128 :BAN00033: 33 0.420457 0.591296 0.00000000 :BAN00034: 34 0.420574 0.591296 0.00000000 :BAN00035: 35 0.678257 0.857382 0.00000000 :BAN00036: 36 0.679593 0.877192 0.00000000 :BAN00037: 37 0.699330 0.914571 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1987 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.274602 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7569 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.562402 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089607040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421045193 Ry :2S 001: 2S -59.345694318 Ry :2PP001: 2P* -51.047790165 Ry :2P 001: 2P -50.130378547 Ry :3S 001: 3S -6.017250388 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.192 0.000 0.000 -862.192 :1S 002: 1S -2322.268116301 Ry :2S 002: 2S -355.324358616 Ry :2PP002: 2P* -332.849506084 Ry :2P 002: 2P -312.674565965 Ry :3S 002: 3S -70.068596756 Ry :3PP002: 3P* -60.830738277 Ry :3P 002: 3P -57.070429676 Ry :3DD002: 3D* -40.782298635 Ry :3D 002: 3D -39.996015965 Ry :4S 002: 4S -11.267995134 Ry :4PP002: 4P* -8.094233058 Ry :4P 002: 4P -7.380795099 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857230 0.000000 14883.099208 14888.956437 :RTO002: 2 114.710952 0.000000 226135.405743 226250.116695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005328 :DIS : CHARGE DISTANCE ( 0.0008752 for atom 1 spin 1) 0.0007040 :BIG check (qbig,qrms,qtot) 0.292D-03 0.512D-03 0.704D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0001220 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002007 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.9987 Expected 0.1591 Next 0.1323 All 1.0039 :INFO : Bounds 0.321D-01 0.200D+00 0.756D+00 0.321D-01 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 0.999 PRED 0.159 NEXT 0.132 :INFO : DMIXM and Projections 0.321D-01 0.132D+00 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.100D-03 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.395D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.643 0.000 0.000 -47.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.643000000 partial forces ------- FeTe.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.33350 *10**21 V / m**2 V20 TOT/SRF= -0.28882 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16675 0.00000 0.00000 0.16675 0.00000 0.00000 0.00000 0.16675 0.00000 0.00000 0.16675 0.00000 0.00000 0.00000 -0.33350 0.00000 0.00000 -0.33350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.43013 *10**21 V / m**2 V20 TOT/SRF= -7.30070 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21506 0.00000 0.00000 4.21506 0.00000 0.00000 0.00000 4.21506 0.00000 0.00000 4.21506 0.00000 0.00000 0.00000 -8.43013 0.00000 0.00000 -8.43013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.193 0.000 0.000 811.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395904E-03 :DEN : DENSITY INTEGRALS = -12809.035155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48939 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22302 -0.48939 -0.73363 v5,v5c,v5x 0.12986 0.64128 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289551 -3.5289551 -3.5217259 -3.5217259 -3.5202616 :EIG00006: -3.5186611 -2.2575610 -2.2575357 -2.2563218 -2.2562326 :EIG00011: -2.2560803 -2.2560803 -2.2558360 -2.2558360 -2.2547329 :EIG00016: -2.2546909 -0.4891006 -0.3860831 0.0059648 0.1520731 :EIG00021: 0.1874413 0.1874413 0.2046267 0.2763358 0.2763358 :EIG00026: 0.2854903 0.3169056 0.3709266 0.3893787 0.3893787 :EIG00031: 0.4145777 0.4577232 0.5912954 0.5912954 0.6901823 :EIG00036: 0.7932298 0.7966541 0.8608147 0.8608147 0.8679055 :EIG00041: 1.1334156 1.1475612 1.1559529 1.3369759 1.3369759 :EIG00046: 1.3716273 1.4052749 1.4335773 1.4335773 1.4612381 :EIG00051: 1.5464637 1.5464637 1.6408759 1.6982382 1.7050333 :EIG00056: 1.7050333 1.7076266 1.7298937 1.7629220 1.8655450 :EIG00061: 1.9272661 1.9272661 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210368 2.00000000 :BAN00023: 23 0.181293 0.225075 2.00000000 :BAN00024: 24 0.209401 0.291264 2.00000000 :BAN00025: 25 0.238843 0.291264 2.00000000 :BAN00026: 26 0.239446 0.322194 2.00000000 :BAN00027: 27 0.264663 0.329301 2.00000000 :BAN00028: 28 0.273120 0.370936 1.96189780 :BAN00029: 29 0.314324 0.400395 1.89281562 :BAN00030: 30 0.315257 0.413650 1.81827059 :BAN00031: 31 0.345964 0.471274 0.21152235 :BAN00032: 32 0.346528 0.484669 0.11549365 :BAN00033: 33 0.420461 0.591295 0.00000000 :BAN00034: 34 0.420578 0.591295 0.00000000 :BAN00035: 35 0.678257 0.857379 0.00000000 :BAN00036: 36 0.679593 0.877191 0.00000000 :BAN00037: 37 0.699327 0.914580 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1986 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.270263 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.564130 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089256786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421076889 Ry :2S 001: 2S -59.345717320 Ry :2PP001: 2P* -51.047814565 Ry :2P 001: 2P -50.130402817 Ry :3S 001: 3S -6.017244907 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.685 0.000 0.000 -859.685 :1S 002: 1S -2322.268056959 Ry :2S 002: 2S -355.324311725 Ry :2PP002: 2P* -332.849456511 Ry :2P 002: 2P -312.674517184 Ry :3S 002: 3S -70.068573439 Ry :3PP002: 3P* -60.830713977 Ry :3P 002: 3P -57.070406301 Ry :3DD002: 3D* -40.782272474 Ry :3D 002: 3D -39.995990141 Ry :4S 002: 4S -11.267991165 Ry :4PP002: 4P* -8.094229716 Ry :4P 002: 4P -7.380792347 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856963 0.000000 14883.099700 14888.956663 :RTO002: 2 114.710389 0.000000 226135.402676 226250.113065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005989 :DIS : CHARGE DISTANCE ( 0.0009973 for atom 1 spin 1) 0.0007981 :BIG check (qbig,qrms,qtot) 0.332D-03 0.582D-03 0.798D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37643 DISTAN 0.0001349 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002225 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.1071 Expected 0.1323 Next 0.1148 All 1.1087 :INFO : Bounds 0.289D-01 0.200D+00 0.871D+00 0.289D-01 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 1.107 PRED 0.132 NEXT 0.115 :INFO : DMIXM and Projections 0.289D-01 0.115D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.977D-04 ANGLE= 141.2 DEGREES :DIRB : |BROYD|= 0.705D-03 |PRATT|= 0.394D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.492 0.000 0.000 -48.492 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.492 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.492000000 partial forces ------- FeTe.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40848E+00 :EFG001: EFG = -0.33333 *10**21 V / m**2 V20 TOT/SRF= -0.28867 0.01004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16667 0.00000 0.00000 0.16667 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 0.16667 0.00000 0.00000 0.00000 -0.33333 0.00000 0.00000 -0.33333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.42526 *10**21 V / m**2 V20 TOT/SRF= -7.29649 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21263 0.00000 0.00000 4.21263 0.00000 0.00000 0.00000 4.21263 0.00000 0.00000 4.21263 0.00000 0.00000 0.00000 -8.42526 0.00000 0.00000 -8.42526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.139 0.000 0.000 810.139 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396833E-03 :DEN : DENSITY INTEGRALS = -12809.035059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48938 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22301 -0.48938 -0.73363 v5,v5c,v5x 0.12984 0.64126 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289551 -3.5289551 -3.5217261 -3.5217261 -3.5202629 :EIG00006: -3.5186624 -2.2575643 -2.2575390 -2.2563250 -2.2562358 :EIG00011: -2.2560851 -2.2560851 -2.2558407 -2.2558407 -2.2547384 :EIG00016: -2.2546964 -0.4891000 -0.3860832 0.0059655 0.1520786 :EIG00021: 0.1874453 0.1874453 0.2046326 0.2763379 0.2763379 :EIG00026: 0.2854903 0.3169072 0.3709300 0.3893801 0.3893801 :EIG00031: 0.4145792 0.4577174 0.5912924 0.5912924 0.6901863 :EIG00036: 0.7932322 0.7966535 0.8608177 0.8608177 0.8679079 :EIG00041: 1.1334145 1.1475599 1.1559493 1.3369817 1.3369817 :EIG00046: 1.3716206 1.4052713 1.4335734 1.4335734 1.4612420 :EIG00051: 1.5464610 1.5464610 1.6408751 1.6982347 1.7050331 :EIG00056: 1.7050331 1.7076322 1.7298915 1.7629260 1.8655461 :EIG00061: 1.9272663 1.9272663 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155714 0.210366 2.00000000 :BAN00023: 23 0.181295 0.225076 2.00000000 :BAN00024: 24 0.209398 0.291267 2.00000000 :BAN00025: 25 0.238847 0.291267 2.00000000 :BAN00026: 26 0.239449 0.322196 2.00000000 :BAN00027: 27 0.264670 0.329300 2.00000000 :BAN00028: 28 0.273125 0.370939 1.96190346 :BAN00029: 29 0.314328 0.400397 1.89279716 :BAN00030: 30 0.315261 0.413653 1.81826526 :BAN00031: 31 0.345966 0.471273 0.21153962 :BAN00032: 32 0.346531 0.484667 0.11549449 :BAN00033: 33 0.420459 0.591292 0.00000000 :BAN00034: 34 0.420577 0.591292 0.00000000 :BAN00035: 35 0.678256 0.857376 0.00000000 :BAN00036: 36 0.679592 0.877190 0.00000000 :BAN00037: 37 0.699326 0.914583 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1986 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.270482 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6060 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7425 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.564759 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089288729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421111089 Ry :2S 001: 2S -59.345741884 Ry :2PP001: 2P* -51.047840559 Ry :2P 001: 2P -50.130428678 Ry :3S 001: 3S -6.017246496 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.906 0.000 0.000 -858.906 :1S 002: 1S -2322.268035182 Ry :2S 002: 2S -355.324295785 Ry :2PP002: 2P* -332.849439300 Ry :2P 002: 2P -312.674500348 Ry :3S 002: 3S -70.068568611 Ry :3PP002: 3P* -60.830708688 Ry :3P 002: 3P -57.070401437 Ry :3DD002: 3D* -40.782266307 Ry :3D 002: 3D -39.995984131 Ry :4S 002: 4S -11.267994606 Ry :4PP002: 4P* -8.094233359 Ry :4P 002: 4P -7.380796198 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856821 0.000000 14883.100052 14888.956872 :RTO002: 2 114.710333 0.000000 226135.401058 226250.111391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006361 :DIS : CHARGE DISTANCE ( 0.0010730 for atom 1 spin 1) 0.0008545 :BIG check (qbig,qrms,qtot) 0.358D-03 0.624D-03 0.855D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37639 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002359 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 1.0612 Expected 0.1148 Next 0.1115 All 1.0601 :INFO : Bounds 0.273D-01 0.200D+00 0.897D+00 0.273D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.061 PRED 0.115 NEXT 0.111 :INFO : DMIXM and Projections 0.273D-01 0.111D+00 :DIRP : |BROYD|= 0.982D-04 |PRATT|= 0.958D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.394D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.767 0.000 0.000 -48.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.767000000 partial forces ------- FeTe.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.33334 *10**21 V / m**2 V20 TOT/SRF= -0.28868 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16667 0.00000 0.00000 0.16667 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 0.16667 0.00000 0.00000 0.00000 -0.33334 0.00000 0.00000 -0.33334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.42858 *10**21 V / m**2 V20 TOT/SRF= -7.29936 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21429 0.00000 0.00000 4.21429 0.00000 0.00000 0.00000 4.21429 0.00000 0.00000 4.21429 0.00000 0.00000 0.00000 -8.42858 0.00000 0.00000 -8.42858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.645 0.000 0.000 810.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396187E-03 :DEN : DENSITY INTEGRALS = -12809.036220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48940 -0.73363 v5,v5c,v5x 0.12986 0.64128 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289526 -3.5289526 -3.5217234 -3.5217234 -3.5202602 :EIG00006: -3.5186596 -2.2575585 -2.2575332 -2.2563192 -2.2562300 :EIG00011: -2.2560790 -2.2560790 -2.2558347 -2.2558347 -2.2547322 :EIG00016: -2.2546902 -0.4890998 -0.3860821 0.0059642 0.1520739 :EIG00021: 0.1874426 0.1874426 0.2046283 0.2763370 0.2763370 :EIG00026: 0.2854911 0.3169068 0.3709287 0.3893800 0.3893800 :EIG00031: 0.4145797 0.4577224 0.5912968 0.5912968 0.6901836 :EIG00036: 0.7932317 0.7966550 0.8608148 0.8608148 0.8679074 :EIG00041: 1.1334164 1.1475617 1.1559524 1.3369769 1.3369769 :EIG00046: 1.3716262 1.4052760 1.4335783 1.4335783 1.4612396 :EIG00051: 1.5464638 1.5464638 1.6408775 1.6982385 1.7050344 :EIG00056: 1.7050344 1.7076283 1.7298944 1.7629234 1.8655448 :EIG00061: 1.9272668 1.9272668 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210368 2.00000000 :BAN00023: 23 0.181294 0.225076 2.00000000 :BAN00024: 24 0.209401 0.291265 2.00000000 :BAN00025: 25 0.238844 0.291265 2.00000000 :BAN00026: 26 0.239447 0.322195 2.00000000 :BAN00027: 27 0.264665 0.329302 2.00000000 :BAN00028: 28 0.273122 0.370938 1.96189949 :BAN00029: 29 0.314325 0.400396 1.89280899 :BAN00030: 30 0.315258 0.413651 1.81827092 :BAN00031: 31 0.345965 0.471275 0.21152480 :BAN00032: 32 0.346530 0.484669 0.11549581 :BAN00033: 33 0.420462 0.591297 0.00000000 :BAN00034: 34 0.420579 0.591297 0.00000000 :BAN00035: 35 0.678259 0.857379 0.00000000 :BAN00036: 36 0.679594 0.877191 0.00000000 :BAN00037: 37 0.699327 0.914581 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1986 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.270481 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.564784 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089168846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421061487 Ry :2S 001: 2S -59.345707507 Ry :2PP001: 2P* -51.047803917 Ry :2P 001: 2P -50.130392244 Ry :3S 001: 3S -6.017242606 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.260 0.000 0.000 -859.260 :1S 002: 1S -2322.268035282 Ry :2S 002: 2S -355.324294617 Ry :2PP002: 2P* -332.849438427 Ry :2P 002: 2P -312.674499389 Ry :3S 002: 3S -70.068564698 Ry :3PP002: 3P* -60.830704888 Ry :3P 002: 3P -57.070397533 Ry :3DD002: 3D* -40.782262735 Ry :3D 002: 3D -39.995980519 Ry :4S 002: 4S -11.267988709 Ry :4PP002: 4P* -8.094227422 Ry :4P 002: 4P -7.380790217 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856969 0.000000 14883.099383 14888.956351 :RTO002: 2 114.710354 0.000000 226135.401348 226250.111702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006041 :DIS : CHARGE DISTANCE ( 0.0009867 for atom 1 spin 1) 0.0007954 :BIG check (qbig,qrms,qtot) 0.329D-03 0.578D-03 0.795D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0001368 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002232 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9505 Expected 0.1115 Next 0.1172 All 0.9467 :INFO : Bounds 0.288D-01 0.200D+00 0.853D+00 0.288D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 0.951 PRED 0.111 NEXT 0.117 :INFO : DMIXM and Projections 0.288D-01 0.117D+00 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.951D-04 ANGLE= 64.2 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.393D-03 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.615 0.000 0.000 -48.615 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.615000000 partial forces ------- FeTe.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.33232 *10**21 V / m**2 V20 TOT/SRF= -0.28780 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16616 0.00000 0.00000 0.16616 0.00000 0.00000 0.00000 0.16616 0.00000 0.00000 0.16616 0.00000 0.00000 0.00000 -0.33232 0.00000 0.00000 -0.33232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.42971 *10**21 V / m**2 V20 TOT/SRF= -7.30034 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21485 0.00000 0.00000 4.21485 0.00000 0.00000 0.00000 4.21485 0.00000 0.00000 4.21485 0.00000 0.00000 0.00000 -8.42971 0.00000 0.00000 -8.42971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.282 0.000 0.000 810.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396099E-03 :DEN : DENSITY INTEGRALS = -12809.036550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22302 -0.48940 -0.73363 v5,v5c,v5x 0.12985 0.64127 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289517 -3.5289517 -3.5217225 -3.5217225 -3.5202634 :EIG00006: -3.5186628 -2.2575578 -2.2575325 -2.2563185 -2.2562293 :EIG00011: -2.2560783 -2.2560783 -2.2558339 -2.2558339 -2.2547314 :EIG00016: -2.2546894 -0.4890993 -0.3860814 0.0059638 0.1520749 :EIG00021: 0.1874423 0.1874423 0.2046297 0.2763369 0.2763369 :EIG00026: 0.2854893 0.3169052 0.3709299 0.3893794 0.3893794 :EIG00031: 0.4145812 0.4577214 0.5912964 0.5912964 0.6901844 :EIG00036: 0.7932328 0.7966543 0.8608148 0.8608148 0.8679074 :EIG00041: 1.1334162 1.1475612 1.1559515 1.3369775 1.3369775 :EIG00046: 1.3716253 1.4052760 1.4335779 1.4335779 1.4612405 :EIG00051: 1.5464634 1.5464634 1.6408773 1.6982378 1.7050345 :EIG00056: 1.7050345 1.7076288 1.7298944 1.7629241 1.8655447 :EIG00061: 1.9272665 1.9272665 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210368 2.00000000 :BAN00023: 23 0.181294 0.225077 2.00000000 :BAN00024: 24 0.209400 0.291265 2.00000000 :BAN00025: 25 0.238844 0.291265 2.00000000 :BAN00026: 26 0.239446 0.322194 2.00000000 :BAN00027: 27 0.264665 0.329300 2.00000000 :BAN00028: 28 0.273121 0.370939 1.96190088 :BAN00029: 29 0.314325 0.400396 1.89279373 :BAN00030: 30 0.315258 0.413651 1.81827205 :BAN00031: 31 0.345964 0.471275 0.21153646 :BAN00032: 32 0.346529 0.484669 0.11549688 :BAN00033: 33 0.420461 0.591296 0.00000000 :BAN00034: 34 0.420579 0.591296 0.00000000 :BAN00035: 35 0.678258 0.857378 0.00000000 :BAN00036: 36 0.679594 0.877191 0.00000000 :BAN00037: 37 0.699327 0.914581 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1986 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.271594 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.564999 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089160083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421052674 Ry :2S 001: 2S -59.345704060 Ry :2PP001: 2P* -51.047799799 Ry :2P 001: 2P -50.130388185 Ry :3S 001: 3S -6.017243158 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.990 0.000 0.000 -858.990 :1S 002: 1S -2322.268029209 Ry :2S 002: 2S -355.324289699 Ry :2PP002: 2P* -332.849433263 Ry :2P 002: 2P -312.674494298 Ry :3S 002: 3S -70.068561930 Ry :3PP002: 3P* -60.830702030 Ry :3P 002: 3P -57.070394759 Ry :3DD002: 3D* -40.782259708 Ry :3D 002: 3D -39.995977524 Ry :4S 002: 4S -11.267987703 Ry :4PP002: 4P* -8.094226473 Ry :4P 002: 4P -7.380789321 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856965 0.000000 14883.099284 14888.956248 :RTO002: 2 114.710293 0.000000 226135.401117 226250.111410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006038 :DIS : CHARGE DISTANCE ( 0.0009883 for atom 1 spin 1) 0.0007960 :BIG check (qbig,qrms,qtot) 0.329D-03 0.579D-03 0.796D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0001365 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9951 Expected 0.1172 Next 0.1186 All 0.9926 :INFO : Bounds 0.290D-01 0.200D+00 0.843D+00 0.290D-01 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 0.995 PRED 0.117 NEXT 0.119 :INFO : DMIXM and Projections 0.290D-01 0.119D+00 :DIRP : |BROYD|= 0.683D-05 |PRATT|= 0.940D-04 ANGLE= 140.2 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.393D-03 ANGLE= 140.3 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.708 0.000 0.000 -48.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.708000000 partial forces ------- FeTe.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40847E+00 :EFG001: EFG = -0.33252 *10**21 V / m**2 V20 TOT/SRF= -0.28797 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16626 0.00000 0.00000 0.16626 0.00000 0.00000 0.00000 0.16626 0.00000 0.00000 0.16626 0.00000 0.00000 0.00000 -0.33252 0.00000 0.00000 -0.33252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.42935 *10**21 V / m**2 V20 TOT/SRF= -7.30003 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21467 0.00000 0.00000 4.21467 0.00000 0.00000 0.00000 4.21467 0.00000 0.00000 4.21467 0.00000 0.00000 0.00000 -8.42935 0.00000 0.00000 -8.42935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.250 0.000 0.000 810.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396131E-03 :DEN : DENSITY INTEGRALS = -12809.036538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48939 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22302 -0.48939 -0.73363 v5,v5c,v5x 0.12985 0.64127 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289518 -3.5289518 -3.5217226 -3.5217226 -3.5202627 :EIG00006: -3.5186622 -2.2575579 -2.2575326 -2.2563186 -2.2562294 :EIG00011: -2.2560785 -2.2560785 -2.2558341 -2.2558341 -2.2547316 :EIG00016: -2.2546896 -0.4890992 -0.3860814 0.0059638 0.1520750 :EIG00021: 0.1874426 0.1874426 0.2046297 0.2763371 0.2763371 :EIG00026: 0.2854897 0.3169057 0.3709299 0.3893796 0.3893796 :EIG00031: 0.4145811 0.4577212 0.5912964 0.5912964 0.6901846 :EIG00036: 0.7932328 0.7966544 0.8608149 0.8608149 0.8679076 :EIG00041: 1.1334162 1.1475611 1.1559514 1.3369777 1.3369777 :EIG00046: 1.3716251 1.4052759 1.4335778 1.4335778 1.4612407 :EIG00051: 1.5464634 1.5464634 1.6408773 1.6982377 1.7050345 :EIG00056: 1.7050345 1.7076291 1.7298943 1.7629242 1.8655448 :EIG00061: 1.9272666 1.9272666 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210368 2.00000000 :BAN00023: 23 0.181294 0.225077 2.00000000 :BAN00024: 24 0.209400 0.291265 2.00000000 :BAN00025: 25 0.238845 0.291265 2.00000000 :BAN00026: 26 0.239447 0.322194 2.00000000 :BAN00027: 27 0.264665 0.329301 2.00000000 :BAN00028: 28 0.273122 0.370939 1.96190096 :BAN00029: 29 0.314325 0.400396 1.89279588 :BAN00030: 30 0.315259 0.413652 1.81827137 :BAN00031: 31 0.345964 0.471275 0.21153501 :BAN00032: 32 0.346529 0.484669 0.11549677 :BAN00033: 33 0.420461 0.591296 0.00000000 :BAN00034: 34 0.420579 0.591296 0.00000000 :BAN00035: 35 0.678258 0.857378 0.00000000 :BAN00036: 36 0.679594 0.877191 0.00000000 :BAN00037: 37 0.699327 0.914581 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2584 0.0328 2.1657 4.3543 0.0000 1.3555 1.1889 1.3037 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1290 0.4579 0.1821 6.1986 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.271380 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7570 9.9766 0.0152 0.6059 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7424 0.1773 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.565011 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089156628 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421054069 Ry :2S 001: 2S -59.345704844 Ry :2PP001: 2P* -51.047800665 Ry :2P 001: 2P -50.130389044 Ry :3S 001: 3S -6.017243027 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.966 0.000 0.000 -858.966 :1S 002: 1S -2322.268028879 Ry :2S 002: 2S -355.324289481 Ry :2PP002: 2P* -332.849433021 Ry :2P 002: 2P -312.674494062 Ry :3S 002: 3S -70.068561921 Ry :3PP002: 3P* -60.830702013 Ry :3P 002: 3P -57.070394750 Ry :3DD002: 3D* -40.782259674 Ry :3D 002: 3D -39.995977493 Ry :4S 002: 4S -11.267987840 Ry :4PP002: 4P* -8.094226613 Ry :4P 002: 4P -7.380789464 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856960 0.000000 14883.099302 14888.956262 :RTO002: 2 114.710290 0.000000 226135.401079 226250.111370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006052 :DIS : CHARGE DISTANCE ( 0.0009907 for atom 1 spin 1) 0.0007980 :BIG check (qbig,qrms,qtot) 0.330D-03 0.580D-03 0.798D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0001368 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002221 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.0026 Expected 0.1186 Next 0.3345 All 1.0028 :INFO : Bounds 0.290D-01 0.200D+00 0.299D+00 0.290D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 1.003 PRED 0.119 NEXT 0.335 :INFO : DMIXM and Projections 0.290D-01 0.335D+00 :DIRP : |BROYD|= 0.271D-02 |PRATT|= 0.960D-04 ANGLE= 37.3 DEGREES :DIRB : |BROYD|= 0.888D-02 |PRATT|= 0.393D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.716 0.000 0.000 -48.716 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.716000000 partial forces ------- FeTe.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.29213 *10**21 V / m**2 V20 TOT/SRF= -0.25299 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14606 0.00000 0.00000 0.14606 0.00000 0.00000 0.00000 0.14606 0.00000 0.00000 0.14606 0.00000 0.00000 0.00000 -0.29213 0.00000 0.00000 -0.29213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.47268 *10**21 V / m**2 V20 TOT/SRF= -7.33756 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23634 0.00000 0.00000 4.23634 0.00000 0.00000 0.00000 4.23634 0.00000 0.00000 4.23634 0.00000 0.00000 0.00000 -8.47268 0.00000 0.00000 -8.47268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 826.928 0.000 0.000 826.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384396E-03 :DEN : DENSITY INTEGRALS = -12809.043164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22323 -0.48957 -0.73366 v5,v5c,v5x 0.13015 0.64159 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71245 -0.70148 v5,v5c,v5x 0.01098 0.71245 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289734 -3.5289734 -3.5217431 -3.5217431 -3.5204382 :EIG00006: -3.5188377 -2.2574463 -2.2574211 -2.2562090 -2.2561196 :EIG00011: -2.2559504 -2.2559504 -2.2557060 -2.2557060 -2.2545927 :EIG00016: -2.2545508 -0.4891051 -0.3860783 0.0059496 0.1520001 :EIG00021: 0.1873222 0.1873222 0.2045503 0.2762646 0.2762646 :EIG00026: 0.2853841 0.3167577 0.3708844 0.3893028 0.3893028 :EIG00031: 0.4145627 0.4578089 0.5913110 0.5913110 0.6901207 :EIG00036: 0.7931876 0.7966245 0.8607784 0.8607784 0.8678412 :EIG00041: 1.1334070 1.1475720 1.1560004 1.3368838 1.3368838 :EIG00046: 1.3717344 1.4053314 1.4336345 1.4336345 1.4611804 :EIG00051: 1.5464995 1.5464995 1.6408732 1.6982777 1.7050307 :EIG00056: 1.7050307 1.7075248 1.7299212 1.7628547 1.8655187 :EIG00061: 1.9272541 1.9272541 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155694 0.210385 2.00000000 :BAN00023: 23 0.181239 0.225048 2.00000000 :BAN00024: 24 0.209413 0.291161 2.00000000 :BAN00025: 25 0.238733 0.291161 2.00000000 :BAN00026: 26 0.239338 0.322047 2.00000000 :BAN00027: 27 0.264545 0.329260 2.00000000 :BAN00028: 28 0.272988 0.370894 1.96181417 :BAN00029: 29 0.314200 0.400319 1.89255620 :BAN00030: 30 0.315154 0.413564 1.81847529 :BAN00031: 31 0.345828 0.471258 0.21167584 :BAN00032: 32 0.346394 0.484663 0.11547849 :BAN00033: 33 0.420412 0.591311 0.00000000 :BAN00034: 34 0.420530 0.591311 0.00000000 :BAN00035: 35 0.678239 0.857405 0.00000000 :BAN00036: 36 0.679576 0.877201 0.00000000 :BAN00037: 37 0.699342 0.914520 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86509 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2590 0.0328 2.1658 4.3544 0.0000 1.3559 1.1887 1.3034 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4580 0.1820 6.1992 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.315979 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1494 1.7418 0.1773 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.561292 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089322636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7572158404 = 26.1584880361 sum_i Sigma_oo(i)*n(i)/2= 81.8159015973 *n/2= 81.7650163403 :EORB -0.73613316039 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420878769 Ry :2S 001: 2S -59.345573445 Ry :2PP001: 2P* -51.047662148 Ry :2P 001: 2P -50.130251214 Ry :3S 001: 3S -6.017304094 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 871.368 0.000 0.000 -871.368 :1S 002: 1S -2322.268101313 Ry :2S 002: 2S -355.324308939 Ry :2PP002: 2P* -332.849464117 Ry :2P 002: 2P -312.674521746 Ry :3S 002: 3S -70.068483325 Ry :3PP002: 3P* -60.830627428 Ry :3P 002: 3P -57.070316670 Ry :3DD002: 3D* -40.782192708 Ry :3D 002: 3D -39.995909199 Ry :4S 002: 4S -11.267858706 Ry :4PP002: 4P* -8.094098061 Ry :4P 002: 4P -7.380660857 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859085 0.000000 14883.096815 14888.955900 :RTO002: 2 114.709341 0.000000 226135.420749 226250.130090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001446 :DIS : CHARGE DISTANCE ( 0.0002914 for atom 1 spin 1) 0.0002180 :BIG check (qbig,qrms,qtot) 0.971D-04 0.163D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37684 DISTAN 0.0000548 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000702 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.3607 Expected 0.3345 Next 0.9940 All 0.3217 :INFO : Bounds 0.579D-01 0.200D+00 0.101D+00 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 0.361 PRED 0.335 NEXT 0.994 :INFO : DMIXM and Projections 0.579D-01 0.994D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.763D-04 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.406D-03 |PRATT|= 0.253D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.260517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.440 0.000 0.000 -44.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.440000000 partial forces ------- FeTe.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.29150 *10**21 V / m**2 V20 TOT/SRF= -0.25245 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14575 0.00000 0.00000 0.14575 0.00000 0.00000 0.00000 0.14575 0.00000 0.00000 0.14575 0.00000 0.00000 0.00000 -0.29150 0.00000 0.00000 -0.29150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.47175 *10**21 V / m**2 V20 TOT/SRF= -7.33675 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23587 0.00000 0.00000 4.23587 0.00000 0.00000 0.00000 4.23587 0.00000 0.00000 4.23587 0.00000 0.00000 0.00000 -8.47175 0.00000 0.00000 -8.47175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 825.592 0.000 0.000 825.592 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384132E-03 :DEN : DENSITY INTEGRALS = -12809.044019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22323 -0.48957 -0.73366 v5,v5c,v5x 0.13014 0.64157 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71245 -0.70148 v5,v5c,v5x 0.01098 0.71245 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289645 -3.5289645 -3.5217341 -3.5217341 -3.5204340 :EIG00006: -3.5188334 -2.2574443 -2.2574191 -2.2562071 -2.2561177 :EIG00011: -2.2559494 -2.2559494 -2.2557050 -2.2557050 -2.2545919 :EIG00016: -2.2545500 -0.4891038 -0.3860765 0.0059484 0.1520056 :EIG00021: 0.1873279 0.1873279 0.2045592 0.2762687 0.2762687 :EIG00026: 0.2853876 0.3167631 0.3708933 0.3893066 0.3893066 :EIG00031: 0.4145725 0.4578053 0.5913126 0.5913126 0.6901233 :EIG00036: 0.7931909 0.7966258 0.8607787 0.8607787 0.8678436 :EIG00041: 1.1334065 1.1475699 1.1559997 1.3368866 1.3368866 :EIG00046: 1.3717302 1.4053310 1.4336330 1.4336330 1.4611835 :EIG00051: 1.5464985 1.5464985 1.6408714 1.6982774 1.7050307 :EIG00056: 1.7050307 1.7075273 1.7299214 1.7628553 1.8655180 :EIG00061: 1.9272539 1.9272539 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155694 0.210385 2.00000000 :BAN00023: 23 0.181243 0.225052 2.00000000 :BAN00024: 24 0.209412 0.291167 2.00000000 :BAN00025: 25 0.238739 0.291167 2.00000000 :BAN00026: 26 0.239344 0.322053 2.00000000 :BAN00027: 27 0.264552 0.329261 2.00000000 :BAN00028: 28 0.272993 0.370903 1.96182310 :BAN00029: 29 0.314207 0.400322 1.89252033 :BAN00030: 30 0.315161 0.413568 1.81847091 :BAN00031: 31 0.345835 0.471261 0.21169721 :BAN00032: 32 0.346401 0.484665 0.11548844 :BAN00033: 33 0.420417 0.591313 0.00000000 :BAN00034: 34 0.420535 0.591313 0.00000000 :BAN00035: 35 0.678239 0.857404 0.00000000 :BAN00036: 36 0.679576 0.877201 0.00000000 :BAN00037: 37 0.699343 0.914523 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86510 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2590 0.0329 2.1657 4.3544 0.0000 1.3544 1.1914 1.3023 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1992 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.229226 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7417 0.1772 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.485413 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090151105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420886365 Ry :2S 001: 2S -59.345573368 Ry :2PP001: 2P* -51.047663090 Ry :2P 001: 2P -50.130252066 Ry :3S 001: 3S -6.017296672 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 870.365 0.000 0.000 -870.365 :1S 002: 1S -2322.268082619 Ry :2S 002: 2S -355.324294144 Ry :2PP002: 2P* -332.849448505 Ry :2P 002: 2P -312.674506377 Ry :3S 002: 3S -70.068475554 Ry :3PP002: 3P* -60.830619363 Ry :3P 002: 3P -57.070308879 Ry :3DD002: 3D* -40.782184098 Ry :3D 002: 3D -39.995900689 Ry :4S 002: 4S -11.267856471 Ry :4PP002: 4P* -8.094096007 Ry :4P 002: 4P -7.380658970 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858971 0.000000 14883.097057 14888.956028 :RTO002: 2 114.707376 0.000000 226135.420220 226250.127596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001862 :DIS : CHARGE DISTANCE ( 0.0004789 for atom 1 spin 1) 0.0003326 :BIG check (qbig,qrms,qtot) 0.160D-03 0.257D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0000876 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001368 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.7822 Expected 0.9940 Next 0.3537 All 1.9189 :INFO : Bounds 0.302D-01 0.200D+00 0.283D+00 0.302D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 1.782 PRED 0.994 NEXT 0.354 :INFO : DMIXM and Projections 0.302D-01 0.354D+00 :DIRP : |BROYD|= 0.336D-03 |PRATT|= 0.638D-04 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.253D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.773 0.000 0.000 -44.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.773000000 partial forces ------- FeTe.scf0 -------- --------- :ITE734:734. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40825E+00 :EFG001: EFG = -0.28887 *10**21 V / m**2 V20 TOT/SRF= -0.25017 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14443 0.00000 0.00000 0.14443 0.00000 0.00000 0.00000 0.14443 0.00000 0.00000 0.14443 0.00000 0.00000 0.00000 -0.28887 0.00000 0.00000 -0.28887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.45980 *10**21 V / m**2 V20 TOT/SRF= -7.32640 0.01393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22990 0.00000 0.00000 4.22990 0.00000 0.00000 0.00000 4.22990 0.00000 0.00000 4.22990 0.00000 0.00000 0.00000 -8.45980 0.00000 0.00000 -8.45980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 823.507 0.000 0.000 823.507 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385995E-03 :DEN : DENSITY INTEGRALS = -12809.044091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48953 0.64153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22319 -0.48953 -0.73366 v5,v5c,v5x 0.13010 0.64153 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289662 -3.5289662 -3.5217361 -3.5217361 -3.5204475 :EIG00006: -3.5188470 -2.2574473 -2.2574220 -2.2562098 -2.2561204 :EIG00011: -2.2559554 -2.2559554 -2.2557110 -2.2557110 -2.2545994 :EIG00016: -2.2545574 -0.4891023 -0.3860760 0.0059497 0.1520172 :EIG00021: 0.1873324 0.1873324 0.2045709 0.2762707 0.2762707 :EIG00026: 0.2853812 0.3167591 0.3708999 0.3893062 0.3893062 :EIG00031: 0.4145751 0.4577940 0.5913050 0.5913050 0.6901314 :EIG00036: 0.7931955 0.7966221 0.8607850 0.8607850 0.8678461 :EIG00041: 1.1334029 1.1475667 1.1559919 1.3368977 1.3368977 :EIG00046: 1.3717177 1.4053237 1.4336252 1.4336252 1.4611915 :EIG00051: 1.5464931 1.5464931 1.6408688 1.6982694 1.7050298 :EIG00056: 1.7050298 1.7075374 1.7299170 1.7628632 1.8655203 :EIG00061: 1.9272534 1.9272534 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210380 2.00000000 :BAN00023: 23 0.181244 0.225054 2.00000000 :BAN00024: 24 0.209406 0.291170 2.00000000 :BAN00025: 25 0.238743 0.291170 2.00000000 :BAN00026: 26 0.239347 0.322050 2.00000000 :BAN00027: 27 0.264563 0.329253 2.00000000 :BAN00028: 28 0.272999 0.370909 1.96183399 :BAN00029: 29 0.314210 0.400324 1.89245596 :BAN00030: 30 0.315166 0.413572 1.81846748 :BAN00031: 31 0.345834 0.471255 0.21175361 :BAN00032: 32 0.346400 0.484659 0.11548896 :BAN00033: 33 0.420410 0.591305 0.00000000 :BAN00034: 34 0.420528 0.591305 0.00000000 :BAN00035: 35 0.678236 0.857399 0.00000000 :BAN00036: 36 0.679573 0.877198 0.00000000 :BAN00037: 37 0.699341 0.914528 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86510 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0329 2.1657 4.3544 0.0000 1.3544 1.1913 1.3023 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1992 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.232296 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7418 0.1772 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.486940 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090251658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420960577 Ry :2S 001: 2S -59.345628905 Ry :2PP001: 2P* -51.047721464 Ry :2P 001: 2P -50.130310178 Ry :3S 001: 3S -6.017304780 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 868.829 0.000 0.000 -868.829 :1S 002: 1S -2322.268031314 Ry :2S 002: 2S -355.324255002 Ry :2PP002: 2P* -332.849406717 Ry :2P 002: 2P -312.674465369 Ry :3S 002: 3S -70.068459715 Ry :3PP002: 3P* -60.830602556 Ry :3P 002: 3P -57.070292976 Ry :3DD002: 3D* -40.782165445 Ry :3D 002: 3D -39.995882367 Ry :4S 002: 4S -11.267859064 Ry :4PP002: 4P* -8.094099137 Ry :4P 002: 4P -7.380662622 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858695 0.000000 14883.097800 14888.956495 :RTO002: 2 114.707118 0.000000 226135.417024 226250.124141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001295 :DIS : CHARGE DISTANCE ( 0.0003032 for atom 1 spin 1) 0.0002164 :BIG check (qbig,qrms,qtot) 0.101D-03 0.165D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0000716 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001057 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.7956 Expected 0.3537 Next 0.3605 All 0.7755 :INFO : Bounds 0.389D-01 0.200D+00 0.277D+00 0.389D-01 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 0.796 PRED 0.354 NEXT 0.361 :INFO : DMIXM and Projections 0.389D-01 0.361D+00 :DIRP : |BROYD|= 0.403D-03 |PRATT|= 0.669D-04 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.253D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251802 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265315 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.322 0.000 0.000 -45.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.322000000 partial forces ------- FeTe.scf0 -------- --------- :ITE735:735. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.27732 *10**21 V / m**2 V20 TOT/SRF= -0.24016 0.00992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13866 0.00000 0.00000 0.13866 0.00000 0.00000 0.00000 0.13866 0.00000 0.00000 0.13866 0.00000 0.00000 0.00000 -0.27732 0.00000 0.00000 -0.27732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.45645 *10**21 V / m**2 V20 TOT/SRF= -7.32350 0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22822 0.00000 0.00000 4.22822 0.00000 0.00000 0.00000 4.22822 0.00000 0.00000 4.22822 0.00000 0.00000 0.00000 -8.45645 0.00000 0.00000 -8.45645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 822.478 0.000 0.000 822.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388013E-03 :DEN : DENSITY INTEGRALS = -12809.043858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48950 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48950 -0.73365 v5,v5c,v5x 0.13008 0.64152 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70149 v5,v5c,v5x 0.01099 0.71248 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289644 -3.5289644 -3.5217345 -3.5217345 -3.5204930 :EIG00006: -3.5188926 -2.2574534 -2.2574281 -2.2562156 -2.2561262 :EIG00011: -2.2559638 -2.2559638 -2.2557194 -2.2557194 -2.2546093 :EIG00016: -2.2545673 -0.4891037 -0.3860790 0.0059500 0.1520288 :EIG00021: 0.1873231 0.1873231 0.2045843 0.2762632 0.2762632 :EIG00026: 0.2853577 0.3167337 0.3709115 0.3892961 0.3892961 :EIG00031: 0.4145837 0.4577878 0.5912938 0.5912938 0.6901351 :EIG00036: 0.7932007 0.7966125 0.8607917 0.8607917 0.8678422 :EIG00041: 1.1333987 1.1475675 1.1559850 1.3369040 1.3369040 :EIG00046: 1.3717105 1.4053203 1.4336215 1.4336215 1.4611943 :EIG00051: 1.5464891 1.5464891 1.6408706 1.6982609 1.7050297 :EIG00056: 1.7050297 1.7075412 1.7299155 1.7628694 1.8655202 :EIG00061: 1.9272539 1.9272539 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155698 0.210375 2.00000000 :BAN00023: 23 0.181238 0.225054 2.00000000 :BAN00024: 24 0.209396 0.291160 2.00000000 :BAN00025: 25 0.238737 0.291160 2.00000000 :BAN00026: 26 0.239340 0.322027 2.00000000 :BAN00027: 27 0.264568 0.329236 2.00000000 :BAN00028: 28 0.272991 0.370921 1.96184485 :BAN00029: 29 0.314202 0.400316 1.89227761 :BAN00030: 30 0.315165 0.413567 1.81849558 :BAN00031: 31 0.345816 0.471246 0.21188792 :BAN00032: 32 0.346382 0.484649 0.11549405 :BAN00033: 33 0.420396 0.591294 0.00000000 :BAN00034: 34 0.420513 0.591294 0.00000000 :BAN00035: 35 0.678232 0.857395 0.00000000 :BAN00036: 36 0.679568 0.877195 0.00000000 :BAN00037: 37 0.699341 0.914530 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86510 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2591 0.0329 2.1657 4.3544 0.0000 1.3545 1.1912 1.3022 2.4112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.245278 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.488687 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090680731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421009850 Ry :2S 001: 2S -59.345673240 Ry :2PP001: 2P* -51.047766672 Ry :2P 001: 2P -50.130355299 Ry :3S 001: 3S -6.017320624 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 868.071 0.000 0.000 -868.071 :1S 002: 1S -2322.267982290 Ry :2S 002: 2S -355.324219006 Ry :2PP002: 2P* -332.849367890 Ry :2P 002: 2P -312.674427374 Ry :3S 002: 3S -70.068448216 Ry :3PP002: 3P* -60.830590042 Ry :3P 002: 3P -57.070281393 Ry :3DD002: 3D* -40.782151008 Ry :3D 002: 3D -39.995868274 Ry :4S 002: 4S -11.267865186 Ry :4PP002: 4P* -8.094105638 Ry :4P 002: 4P -7.380669534 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858536 0.000000 14883.097880 14888.956417 :RTO002: 2 114.707211 0.000000 226135.413223 226250.120433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251802 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000953 :DIS : CHARGE DISTANCE ( 0.0001488 for atom 1 spin 1) 0.0001221 :BIG check (qbig,qrms,qtot) 0.496D-04 0.884D-04 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37669 DISTAN 0.0000564 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000692 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.7239 Expected 0.3605 Next 0.3772 All 0.6645 :INFO : Bounds 0.586D-01 0.200D+00 0.265D+00 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 0.724 PRED 0.361 NEXT 0.377 :INFO : DMIXM and Projections 0.586D-01 0.377D+00 :DIRP : |BROYD|= 0.751D-03 |PRATT|= 0.779D-04 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.253D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.593 0.000 0.000 -45.593 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.593 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.593000000 partial forces ------- FeTe.scf0 -------- --------- :ITE736:736. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.26122 *10**21 V / m**2 V20 TOT/SRF= -0.22622 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13061 0.00000 0.00000 0.13061 0.00000 0.00000 0.00000 0.13061 0.00000 0.00000 0.13061 0.00000 0.00000 0.00000 -0.26122 0.00000 0.00000 -0.26122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.46348 *10**21 V / m**2 V20 TOT/SRF= -7.32959 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23174 0.00000 0.00000 4.23174 0.00000 0.00000 0.00000 4.23174 0.00000 0.00000 4.23174 0.00000 0.00000 0.00000 -8.46348 0.00000 0.00000 -8.46348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.508 0.000 0.000 820.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390832E-03 :DEN : DENSITY INTEGRALS = -12809.042839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48948 -0.73364 v5,v5c,v5x 0.13006 0.64151 -0.51145 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289442 -3.5289442 -3.5217144 -3.5217144 -3.5205409 :EIG00006: -3.5189406 -2.2574790 -2.2574537 -2.2562404 -2.2561510 :EIG00011: -2.2559923 -2.2559923 -2.2557479 -2.2557479 -2.2546403 :EIG00016: -2.2545984 -0.4891078 -0.3860860 0.0059500 0.1520502 :EIG00021: 0.1873158 0.1873158 0.2046129 0.2762566 0.2762566 :EIG00026: 0.2853347 0.3167098 0.3709417 0.3892892 0.3892892 :EIG00031: 0.4146106 0.4577797 0.5912823 0.5912823 0.6901403 :EIG00036: 0.7932149 0.7966032 0.8608012 0.8608012 0.8678401 :EIG00041: 1.1333981 1.1475736 1.1559757 1.3369137 1.3369137 :EIG00046: 1.3716983 1.4053184 1.4336193 1.4336193 1.4611971 :EIG00051: 1.5464847 1.5464847 1.6408805 1.6982501 1.7050323 :EIG00056: 1.7050323 1.7075493 1.7299177 1.7628808 1.8655201 :EIG00061: 1.9272586 1.9272586 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210371 2.00000000 :BAN00023: 23 0.181233 0.225055 2.00000000 :BAN00024: 24 0.209387 0.291152 2.00000000 :BAN00025: 25 0.238738 0.291152 2.00000000 :BAN00026: 26 0.239340 0.322007 2.00000000 :BAN00027: 27 0.264583 0.329219 2.00000000 :BAN00028: 28 0.272989 0.370951 1.96187047 :BAN00029: 29 0.314201 0.400310 1.89198615 :BAN00030: 30 0.315175 0.413564 1.81853603 :BAN00031: 31 0.345802 0.471239 0.21209075 :BAN00032: 32 0.346368 0.484642 0.11551660 :BAN00033: 33 0.420388 0.591282 0.00000000 :BAN00034: 34 0.420505 0.591282 0.00000000 :BAN00035: 35 0.678234 0.857389 0.00000000 :BAN00036: 36 0.679570 0.877191 0.00000000 :BAN00037: 37 0.699344 0.914535 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1657 4.3543 0.0000 1.3546 1.1910 1.3021 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.263807 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.490898 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091272361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420987269 Ry :2S 001: 2S -59.345672650 Ry :2PP001: 2P* -51.047763067 Ry :2P 001: 2P -50.130351955 Ry :3S 001: 3S -6.017324340 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 866.573 0.000 0.000 -866.573 :1S 002: 1S -2322.267950507 Ry :2S 002: 2S -355.324204039 Ry :2PP002: 2P* -332.849349275 Ry :2P 002: 2P -312.674409830 Ry :3S 002: 3S -70.068463308 Ry :3PP002: 3P* -60.830603904 Ry :3P 002: 3P -57.070296316 Ry :3DD002: 3D* -40.782162571 Ry :3D 002: 3D -39.995880241 Ry :4S 002: 4S -11.267894838 Ry :4PP002: 4P* -8.094135026 Ry :4P 002: 4P -7.380698874 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858359 0.000000 14883.096835 14888.955193 :RTO002: 2 114.708017 0.000000 226135.406998 226250.115015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0000860 for atom 1 spin 1) 0.0000678 :BIG check (qbig,qrms,qtot) 0.287D-04 0.496D-04 0.678D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0000381 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000300 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.5673 Expected 0.3772 Next 0.6737 All 0.4596 :INFO : Bounds 0.117D+00 0.200D+00 0.148D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 0.567 PRED 0.377 NEXT 0.674 :INFO : DMIXM and Projections 0.117D+00 0.674D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.998D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.486D-03 |PRATT|= 0.231D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.065 0.000 0.000 -46.065 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.065000000 partial forces ------- FeTe.scf0 -------- --------- :ITE737:737. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.25756 *10**21 V / m**2 V20 TOT/SRF= -0.22305 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12878 0.00000 0.00000 0.12878 0.00000 0.00000 0.00000 0.12878 0.00000 0.00000 0.12878 0.00000 0.00000 0.00000 -0.25756 0.00000 0.00000 -0.25756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.46039 *10**21 V / m**2 V20 TOT/SRF= -7.32691 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23019 0.00000 0.00000 4.23019 0.00000 0.00000 0.00000 4.23019 0.00000 0.00000 4.23019 0.00000 0.00000 0.00000 -8.46039 0.00000 0.00000 -8.46039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.630 0.000 0.000 818.630 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390965E-03 :DEN : DENSITY INTEGRALS = -12809.042572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48947 -0.73363 v5,v5c,v5x 0.13005 0.64149 -0.51145 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289322 -3.5289322 -3.5217024 -3.5217024 -3.5205499 :EIG00006: -3.5189496 -2.2574832 -2.2574579 -2.2562444 -2.2561551 :EIG00011: -2.2559979 -2.2559979 -2.2557535 -2.2557535 -2.2546467 :EIG00016: -2.2546047 -0.4891065 -0.3860848 0.0059495 0.1520607 :EIG00021: 0.1873186 0.1873186 0.2046270 0.2762587 0.2762587 :EIG00026: 0.2853310 0.3167072 0.3709566 0.3892904 0.3892904 :EIG00031: 0.4146248 0.4577745 0.5912811 0.5912811 0.6901443 :EIG00036: 0.7932214 0.7966014 0.8608038 0.8608038 0.8678406 :EIG00041: 1.1333970 1.1475728 1.1559723 1.3369182 1.3369182 :EIG00046: 1.3716920 1.4053174 1.4336173 1.4336173 1.4612007 :EIG00051: 1.5464831 1.5464831 1.6408798 1.6982469 1.7050325 :EIG00056: 1.7050325 1.7075538 1.7299186 1.7628838 1.8655206 :EIG00061: 1.9272590 1.9272590 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155702 0.210370 2.00000000 :BAN00023: 23 0.181235 0.225059 2.00000000 :BAN00024: 24 0.209384 0.291155 2.00000000 :BAN00025: 25 0.238743 0.291155 2.00000000 :BAN00026: 26 0.239344 0.322005 2.00000000 :BAN00027: 27 0.264592 0.329215 2.00000000 :BAN00028: 28 0.272993 0.370966 1.96188572 :BAN00029: 29 0.314206 0.400312 1.89188702 :BAN00030: 30 0.315183 0.413567 1.81854793 :BAN00031: 31 0.345804 0.471239 0.21216508 :BAN00032: 32 0.346370 0.484641 0.11553164 :BAN00033: 33 0.420389 0.591281 0.00000000 :BAN00034: 34 0.420506 0.591281 0.00000000 :BAN00035: 35 0.678234 0.857388 0.00000000 :BAN00036: 36 0.679570 0.877190 0.00000000 :BAN00037: 37 0.699345 0.914538 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1657 4.3543 0.0000 1.3546 1.1909 1.3021 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.269418 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.491990 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091220866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420990787 Ry :2S 001: 2S -59.345672436 Ry :2PP001: 2P* -51.047763280 Ry :2P 001: 2P -50.130352130 Ry :3S 001: 3S -6.017319498 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.138 0.000 0.000 -865.138 :1S 002: 1S -2322.267949833 Ry :2S 002: 2S -355.324205913 Ry :2PP002: 2P* -332.849350629 Ry :2P 002: 2P -312.674411338 Ry :3S 002: 3S -70.068469003 Ry :3PP002: 3P* -60.830609446 Ry :3P 002: 3P -57.070301975 Ry :3DD002: 3D* -40.782167846 Ry :3D 002: 3D -39.995885563 Ry :4S 002: 4S -11.267900919 Ry :4PP002: 4P* -8.094140947 Ry :4P 002: 4P -7.380704690 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858289 0.000000 14883.096983 14888.955271 :RTO002: 2 114.707978 0.000000 226135.406233 226250.114211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000557 :DIS : CHARGE DISTANCE ( 0.0000857 for atom 1 spin 1) 0.0000707 :BIG check (qbig,qrms,qtot) 0.286D-04 0.511D-04 0.707D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37662 DISTAN 0.0000298 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000219 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.7580 Expected 0.6737 Next 0.6750 All 0.7406 :INFO : Bounds 0.158D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.409 RED 0.758 PRED 0.674 NEXT 0.675 :INFO : DMIXM and Projections 0.148D+00 0.675D+00 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.937D-04 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.545D-03 |PRATT|= 0.214D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.508 0.000 0.000 -46.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.508000000 partial forces ------- FeTe.scf0 -------- --------- :ITE738:738. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.25733 *10**21 V / m**2 V20 TOT/SRF= -0.22286 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12867 0.00000 0.00000 0.12867 0.00000 0.00000 0.00000 0.12867 0.00000 0.00000 0.12867 0.00000 0.00000 0.00000 -0.25733 0.00000 0.00000 -0.25733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.45291 *10**21 V / m**2 V20 TOT/SRF= -7.32043 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22645 0.00000 0.00000 4.22645 0.00000 0.00000 0.00000 4.22645 0.00000 0.00000 4.22645 0.00000 0.00000 0.00000 -8.45291 0.00000 0.00000 -8.45291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.325 0.000 0.000 816.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390184E-03 :DEN : DENSITY INTEGRALS = -12809.041713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48947 0.64148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48947 -0.73364 v5,v5c,v5x 0.13004 0.64148 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70151 v5,v5c,v5x 0.01100 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289348 -3.5289348 -3.5217051 -3.5217051 -3.5205642 :EIG00006: -3.5189639 -2.2574798 -2.2574545 -2.2562410 -2.2561517 :EIG00011: -2.2559962 -2.2559962 -2.2557518 -2.2557518 -2.2546452 :EIG00016: -2.2546032 -0.4891031 -0.3860802 0.0059467 0.1520616 :EIG00021: 0.1873168 0.1873168 0.2046276 0.2762583 0.2762583 :EIG00026: 0.2853224 0.3166991 0.3709564 0.3892869 0.3892869 :EIG00031: 0.4146242 0.4577688 0.5912798 0.5912798 0.6901474 :EIG00036: 0.7932231 0.7965989 0.8608028 0.8608028 0.8678413 :EIG00041: 1.1333935 1.1475686 1.1559697 1.3369200 1.3369200 :EIG00046: 1.3716876 1.4053171 1.4336160 1.4336160 1.4612050 :EIG00051: 1.5464812 1.5464812 1.6408758 1.6982457 1.7050321 :EIG00056: 1.7050321 1.7075555 1.7299172 1.7628838 1.8655199 :EIG00061: 1.9272563 1.9272563 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155700 0.210366 2.00000000 :BAN00023: 23 0.181235 0.225062 2.00000000 :BAN00024: 24 0.209380 0.291154 2.00000000 :BAN00025: 25 0.238738 0.291154 2.00000000 :BAN00026: 26 0.239340 0.321998 2.00000000 :BAN00027: 27 0.264591 0.329207 2.00000000 :BAN00028: 28 0.272990 0.370966 1.96188692 :BAN00029: 29 0.314201 0.400310 1.89184543 :BAN00030: 30 0.315180 0.413566 1.81854978 :BAN00031: 31 0.345797 0.471235 0.21218845 :BAN00032: 32 0.346363 0.484637 0.11552942 :BAN00033: 33 0.420383 0.591280 0.00000000 :BAN00034: 34 0.420500 0.591280 0.00000000 :BAN00035: 35 0.678231 0.857385 0.00000000 :BAN00036: 36 0.679566 0.877189 0.00000000 :BAN00037: 37 0.699343 0.914538 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1657 4.3543 0.0000 1.3547 1.1909 1.3020 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.272606 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.493748 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091286582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421027049 Ry :2S 001: 2S -59.345693879 Ry :2PP001: 2P* -51.047786671 Ry :2P 001: 2P -50.130375349 Ry :3S 001: 3S -6.017326391 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.358 0.000 0.000 -863.358 :1S 002: 1S -2322.267958511 Ry :2S 002: 2S -355.324213247 Ry :2PP002: 2P* -332.849358322 Ry :2P 002: 2P -312.674418929 Ry :3S 002: 3S -70.068472434 Ry :3PP002: 3P* -60.830613041 Ry :3P 002: 3P -57.070305400 Ry :3DD002: 3D* -40.782171791 Ry :3D 002: 3D -39.995889448 Ry :4S 002: 4S -11.267899528 Ry :4PP002: 4P* -8.094139333 Ry :4P 002: 4P -7.380702882 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858278 0.000000 14883.097753 14888.956031 :RTO002: 2 114.707593 0.000000 226135.407024 226250.114617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0000444 for atom 1 spin 1) 0.0000371 :BIG check (qbig,qrms,qtot) 0.148D-04 0.268D-04 0.371D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37657 DISTAN 0.0000187 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000136 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.6225 Expected 0.6750 Next 0.3712 All 0.6198 :INFO : Bounds 0.239D+00 0.200D+00 0.269D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.245 RED 0.623 PRED 0.675 NEXT 0.371 :INFO : DMIXM and Projections 0.200D+00 0.371D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.755D-04 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.508D-03 |PRATT|= 0.178D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265316 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.033 0.000 0.000 -47.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.033 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.033000000 partial forces ------- FeTe.scf0 -------- --------- :ITE739:739. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26130 *10**21 V / m**2 V20 TOT/SRF= -0.22629 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13065 0.00000 0.00000 0.13065 0.00000 0.00000 0.00000 0.13065 0.00000 0.00000 0.13065 0.00000 0.00000 0.00000 -0.26130 0.00000 0.00000 -0.26130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.45118 *10**21 V / m**2 V20 TOT/SRF= -7.31894 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22559 0.00000 0.00000 4.22559 0.00000 0.00000 0.00000 4.22559 0.00000 0.00000 4.22559 0.00000 0.00000 0.00000 -8.45118 0.00000 0.00000 -8.45118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.255 0.000 0.000 813.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389453E-03 :DEN : DENSITY INTEGRALS = -12809.039820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13003 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289377 -3.5289377 -3.5217080 -3.5217080 -3.5205675 :EIG00006: -3.5189672 -2.2574889 -2.2574636 -2.2562498 -2.2561606 :EIG00011: -2.2560073 -2.2560073 -2.2557629 -2.2557629 -2.2546572 :EIG00016: -2.2546152 -0.4891006 -0.3860768 0.0059425 0.1520598 :EIG00021: 0.1873173 0.1873173 0.2046252 0.2762595 0.2762595 :EIG00026: 0.2853196 0.3166980 0.3709540 0.3892861 0.3892861 :EIG00031: 0.4146208 0.4577614 0.5912799 0.5912799 0.6901513 :EIG00036: 0.7932270 0.7965995 0.8608007 0.8608007 0.8678470 :EIG00041: 1.1333930 1.1475669 1.1559659 1.3369230 1.3369230 :EIG00046: 1.3716799 1.4053180 1.4336161 1.4336161 1.4612099 :EIG00051: 1.5464786 1.5464786 1.6408772 1.6982453 1.7050339 :EIG00056: 1.7050339 1.7075606 1.7299163 1.7628864 1.8655192 :EIG00061: 1.9272553 1.9272553 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181236 0.225065 2.00000000 :BAN00024: 24 0.209375 0.291154 2.00000000 :BAN00025: 25 0.238736 0.291154 2.00000000 :BAN00026: 26 0.239338 0.321996 2.00000000 :BAN00027: 27 0.264590 0.329203 2.00000000 :BAN00028: 28 0.272988 0.370963 1.96188827 :BAN00029: 29 0.314199 0.400310 1.89184895 :BAN00030: 30 0.315178 0.413567 1.81854933 :BAN00031: 31 0.345795 0.471233 0.21218541 :BAN00032: 32 0.346361 0.484635 0.11552804 :BAN00033: 33 0.420380 0.591280 0.00000000 :BAN00034: 34 0.420497 0.591280 0.00000000 :BAN00035: 35 0.678231 0.857382 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1657 4.3543 0.0000 1.3547 1.1909 1.3020 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.272671 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.495933 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091546756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421021517 Ry :2S 001: 2S -59.345689699 Ry :2PP001: 2P* -51.047782061 Ry :2P 001: 2P -50.130370780 Ry :3S 001: 3S -6.017329296 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.953 0.000 0.000 -860.953 :1S 002: 1S -2322.267988563 Ry :2S 002: 2S -355.324242473 Ry :2PP002: 2P* -332.849387807 Ry :2P 002: 2P -312.674448339 Ry :3S 002: 3S -70.068497427 Ry :3PP002: 3P* -60.830638224 Ry :3P 002: 3P -57.070330337 Ry :3DD002: 3D* -40.782197397 Ry :3D 002: 3D -39.995914976 Ry :4S 002: 4S -11.267914041 Ry :4PP002: 4P* -8.094153049 Ry :4P 002: 4P -7.380715970 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858278 0.000000 14883.098076 14888.956354 :RTO002: 2 114.707644 0.000000 226135.406525 226250.114169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000149 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000157 :BIG check (qbig,qrms,qtot) 0.547D-05 0.111D-04 0.157D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0000054 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000071 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.4227 Expected 0.3712 Next 0.4055 All 0.4895 :INFO : Bounds 0.400D+00 0.200D+00 0.247D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.216 RED 0.423 PRED 0.371 NEXT 0.406 :INFO : DMIXM and Projections 0.200D+00 0.406D+00 :DIRP : |BROYD|= 0.444D-04 |PRATT|= 0.217D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.869D-04 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251288 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.698 0.000 0.000 -47.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.698000000 partial forces ------- FeTe.scf0 -------- --------- :ITE740:740. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26226 *10**21 V / m**2 V20 TOT/SRF= -0.22712 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13113 0.00000 0.00000 0.13113 0.00000 0.00000 0.00000 0.13113 0.00000 0.00000 0.13113 0.00000 0.00000 0.00000 -0.26226 0.00000 0.00000 -0.26226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.45021 *10**21 V / m**2 V20 TOT/SRF= -7.31810 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22511 0.00000 0.00000 4.22511 0.00000 0.00000 0.00000 4.22511 0.00000 0.00000 4.22511 0.00000 0.00000 0.00000 -8.45021 0.00000 0.00000 -8.45021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.006 0.000 0.000 813.006 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389358E-03 :DEN : DENSITY INTEGRALS = -12809.040076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289362 -3.5289362 -3.5217064 -3.5217064 -3.5205663 :EIG00006: -3.5189660 -2.2574892 -2.2574639 -2.2562500 -2.2561608 :EIG00011: -2.2560079 -2.2560079 -2.2557635 -2.2557635 -2.2546580 :EIG00016: -2.2546160 -0.4891005 -0.3860767 0.0059424 0.1520606 :EIG00021: 0.1873181 0.1873181 0.2046262 0.2762601 0.2762601 :EIG00026: 0.2853202 0.3166989 0.3709554 0.3892869 0.3892869 :EIG00031: 0.4146220 0.4577608 0.5912804 0.5912804 0.6901517 :EIG00036: 0.7932279 0.7965998 0.8608008 0.8608008 0.8678477 :EIG00041: 1.1333934 1.1475671 1.1559653 1.3369234 1.3369234 :EIG00046: 1.3716789 1.4053183 1.4336162 1.4336162 1.4612104 :EIG00051: 1.5464786 1.5464786 1.6408774 1.6982452 1.7050342 :EIG00056: 1.7050342 1.7075616 1.7299166 1.7628868 1.8655195 :EIG00061: 1.9272554 1.9272554 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291155 2.00000000 :BAN00025: 25 0.238737 0.291155 2.00000000 :BAN00026: 26 0.239339 0.321997 2.00000000 :BAN00027: 27 0.264591 0.329203 2.00000000 :BAN00028: 28 0.272989 0.370965 1.96188955 :BAN00029: 29 0.314200 0.400310 1.89184356 :BAN00030: 30 0.315179 0.413567 1.81854989 :BAN00031: 31 0.345796 0.471233 0.21218760 :BAN00032: 32 0.346362 0.484635 0.11552939 :BAN00033: 33 0.420380 0.591280 0.00000000 :BAN00034: 34 0.420498 0.591280 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679568 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2591 0.0328 2.1657 4.3543 0.0000 1.3547 1.1909 1.3020 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1291 0.4579 0.1818 6.1993 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.272724 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.496161 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091523542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7808134188 = 26.1613956633 sum_i Sigma_oo(i)*n(i)/2= 81.8345709819 *n/2= 81.814199246 :EORB -0.739894134474 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421017006 Ry :2S 001: 2S -59.345685694 Ry :2PP001: 2P* -51.047777928 Ry :2P 001: 2P -50.130366659 Ry :3S 001: 3S -6.017327744 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.746 0.000 0.000 -860.746 :1S 002: 1S -2322.267982862 Ry :2S 002: 2S -355.324238285 Ry :2PP002: 2P* -332.849383298 Ry :2P 002: 2P -312.674443925 Ry :3S 002: 3S -70.068495964 Ry :3PP002: 3P* -60.830636648 Ry :3P 002: 3P -57.070328864 Ry :3DD002: 3D* -40.782195611 Ry :3D 002: 3D -39.995913228 Ry :4S 002: 4S -11.267914458 Ry :4PP002: 4P* -8.094153490 Ry :4P 002: 4P -7.380716441 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858278 0.000000 14883.098141 14888.956419 :RTO002: 2 114.707672 0.000000 226135.405898 226250.113570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0000097 for atom 2 spin 1) 0.0000081 :BIG check (qbig,qrms,qtot) 0.324D-05 0.587D-05 0.815D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0000034 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.6506 Expected 0.4055 Next 0.1872 All 0.6743 :INFO : Bounds 0.297D+00 0.200D+00 0.534D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.200 RED 0.651 PRED 0.406 NEXT 0.187 :INFO : DMIXM and Projections 0.200D+00 0.187D+00 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.134D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.585D-04 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.740 0.000 0.000 -47.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.740000000 partial forces ------- FeTe.scf0 -------- --------- :ITE741:741. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26310 *10**21 V / m**2 V20 TOT/SRF= -0.22785 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13155 0.00000 0.00000 0.13155 0.00000 0.00000 0.00000 0.13155 0.00000 0.00000 0.13155 0.00000 0.00000 0.00000 -0.26310 0.00000 0.00000 -0.26310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44884 *10**21 V / m**2 V20 TOT/SRF= -7.31691 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22442 0.00000 0.00000 4.22442 0.00000 0.00000 0.00000 4.22442 0.00000 0.00000 4.22442 0.00000 0.00000 0.00000 -8.44884 0.00000 0.00000 -8.44884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.052 0.000 0.000 813.052 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389242E-03 :DEN : DENSITY INTEGRALS = -12809.040431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289345 -3.5289345 -3.5217048 -3.5217048 -3.5205652 :EIG00006: -3.5189649 -2.2574887 -2.2574634 -2.2562495 -2.2561602 :EIG00011: -2.2560075 -2.2560075 -2.2557632 -2.2557632 -2.2546577 :EIG00016: -2.2546157 -0.4891007 -0.3860769 0.0059426 0.1520615 :EIG00021: 0.1873187 0.1873187 0.2046274 0.2762605 0.2762605 :EIG00026: 0.2853208 0.3166996 0.3709570 0.3892875 0.3892875 :EIG00031: 0.4146234 0.4577608 0.5912807 0.5912807 0.6901517 :EIG00036: 0.7932282 0.7965999 0.8608011 0.8608011 0.8678475 :EIG00041: 1.1333935 1.1475674 1.1559650 1.3369234 1.3369234 :EIG00046: 1.3716784 1.4053184 1.4336161 1.4336161 1.4612103 :EIG00051: 1.5464788 1.5464788 1.6408771 1.6982451 1.7050342 :EIG00056: 1.7050342 1.7075620 1.7299168 1.7628866 1.8655200 :EIG00061: 1.9272555 1.9272555 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291156 2.00000000 :BAN00025: 25 0.238738 0.291156 2.00000000 :BAN00026: 26 0.239340 0.321998 2.00000000 :BAN00027: 27 0.264592 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370966 1.96189075 :BAN00029: 29 0.314202 0.400311 1.89183691 :BAN00030: 30 0.315181 0.413568 1.81855070 :BAN00031: 31 0.345797 0.471234 0.21219084 :BAN00032: 32 0.346363 0.484636 0.11553080 :BAN00033: 33 0.420381 0.591281 0.00000000 :BAN00034: 34 0.420499 0.591281 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679568 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1849 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541024 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512475 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089815865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015447 Ry :2S 001: 2S -59.345683410 Ry :2PP001: 2P* -51.047775709 Ry :2P 001: 2P -50.130364436 Ry :3S 001: 3S -6.017326167 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.766 0.000 0.000 -860.766 :1S 002: 1S -2322.267975559 Ry :2S 002: 2S -355.324232296 Ry :2PP002: 2P* -332.849377025 Ry :2P 002: 2P -312.674437736 Ry :3S 002: 3S -70.068492578 Ry :3PP002: 3P* -60.830633152 Ry :3P 002: 3P -57.070325476 Ry :3DD002: 3D* -40.782191905 Ry :3D 002: 3D -39.995909560 Ry :4S 002: 4S -11.267913606 Ry :4PP002: 4P* -8.094152728 Ry :4P 002: 4P -7.380715764 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858357 0.000000 14883.098264 14888.956620 :RTO002: 2 114.711832 0.000000 226135.405392 226250.117224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002866 :DIS : CHARGE DISTANCE ( 0.0004504 for atom 1 spin 1) 0.0003685 :BIG check (qbig,qrms,qtot) 0.150D-03 0.267D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0001013 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003044 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 49.5562 Expected 0.1872 Next 0.0128 All 61.9538 :INFO : Bounds 0.100D+00 0.200D+00 0.779D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.289 RED 49.556 PRED 0.187 NEXT 0.013 :INFO : DMIXM and Projections 0.100D+00 0.128D-01 :DIRP : |BROYD|= 0.459D-04 |PRATT|= 0.207D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.182D-02 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.714 0.000 0.000 -47.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.714000000 partial forces ------- FeTe.scf0 -------- --------- :ITE742:742. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26137 *10**21 V / m**2 V20 TOT/SRF= -0.22635 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13068 0.00000 0.00000 0.13068 0.00000 0.00000 0.00000 0.13068 0.00000 0.00000 0.13068 0.00000 0.00000 0.00000 -0.26137 0.00000 0.00000 -0.26137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.45021 *10**21 V / m**2 V20 TOT/SRF= -7.31810 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22510 0.00000 0.00000 4.22510 0.00000 0.00000 0.00000 4.22510 0.00000 0.00000 4.22510 0.00000 0.00000 0.00000 -8.45021 0.00000 0.00000 -8.45021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.167 0.000 0.000 813.167 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389532E-03 :DEN : DENSITY INTEGRALS = -12809.040165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48948 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289347 -3.5289347 -3.5217050 -3.5217050 -3.5205666 :EIG00006: -3.5189663 -2.2574894 -2.2574640 -2.2562502 -2.2561610 :EIG00011: -2.2560080 -2.2560080 -2.2557636 -2.2557636 -2.2546581 :EIG00016: -2.2546161 -0.4891008 -0.3860771 0.0059429 0.1520620 :EIG00021: 0.1873185 0.1873185 0.2046281 0.2762602 0.2762602 :EIG00026: 0.2853203 0.3166990 0.3709572 0.3892872 0.3892872 :EIG00031: 0.4146238 0.4577609 0.5912800 0.5912800 0.6901518 :EIG00036: 0.7932281 0.7965996 0.8608014 0.8608014 0.8678471 :EIG00041: 1.1333933 1.1475673 1.1559653 1.3369238 1.3369238 :EIG00046: 1.3716789 1.4053178 1.4336157 1.4336157 1.4612103 :EIG00051: 1.5464786 1.5464786 1.6408773 1.6982447 1.7050340 :EIG00056: 1.7050340 1.7075617 1.7299166 1.7628870 1.8655197 :EIG00061: 1.9272557 1.9272557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155697 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291155 2.00000000 :BAN00025: 25 0.238738 0.291155 2.00000000 :BAN00026: 26 0.239340 0.321998 2.00000000 :BAN00027: 27 0.264592 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370967 1.96189099 :BAN00029: 29 0.314201 0.400311 1.89183311 :BAN00030: 30 0.315181 0.413568 1.81855017 :BAN00031: 31 0.345797 0.471233 0.21219496 :BAN00032: 32 0.346362 0.484635 0.11553077 :BAN00033: 33 0.420381 0.591280 0.00000000 :BAN00034: 34 0.420498 0.591280 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3543 0.0000 1.3568 1.1848 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541368 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512284 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089834478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421018261 Ry :2S 001: 2S -59.345686798 Ry :2PP001: 2P* -51.047779089 Ry :2P 001: 2P -50.130367815 Ry :3S 001: 3S -6.017326981 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.879 0.000 0.000 -860.879 :1S 002: 1S -2322.267980521 Ry :2S 002: 2S -355.324236267 Ry :2PP002: 2P* -332.849381202 Ry :2P 002: 2P -312.674441852 Ry :3S 002: 3S -70.068494761 Ry :3PP002: 3P* -60.830635410 Ry :3P 002: 3P -57.070327662 Ry :3DD002: 3D* -40.782194302 Ry :3D 002: 3D -39.995911931 Ry :4S 002: 4S -11.267914287 Ry :4PP002: 4P* -8.094153377 Ry :4P 002: 4P -7.380716377 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858341 0.000000 14883.098101 14888.956442 :RTO002: 2 114.711814 0.000000 226135.405882 226250.117696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002883 :DIS : CHARGE DISTANCE ( 0.0004676 for atom 1 spin 1) 0.0003780 :BIG check (qbig,qrms,qtot) 0.156D-03 0.275D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0001010 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003046 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.9993 Expected 0.0128 Next 0.0075 All 1.0009 :INFO : Bounds 0.999D-01 0.200D+00 0.134D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.356 RED 0.999 PRED 0.013 NEXT 0.007 :INFO : DMIXM and Projections 0.999D-01 0.746D-02 :DIRP : |BROYD|= 0.505D-04 |PRATT|= 0.211D-03 ANGLE= 111.4 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.182D-02 ANGLE= 110.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.712 0.000 0.000 -47.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.712000000 partial forces ------- FeTe.scf0 -------- --------- :ITE743:743. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26276 *10**21 V / m**2 V20 TOT/SRF= -0.22756 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13138 0.00000 0.00000 0.13138 0.00000 0.00000 0.00000 0.13138 0.00000 0.00000 0.13138 0.00000 0.00000 0.00000 -0.26276 0.00000 0.00000 -0.26276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44874 *10**21 V / m**2 V20 TOT/SRF= -7.31682 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22437 0.00000 0.00000 4.22437 0.00000 0.00000 0.00000 4.22437 0.00000 0.00000 4.22437 0.00000 0.00000 0.00000 -8.44874 0.00000 0.00000 -8.44874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.330 0.000 0.000 813.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389271E-03 :DEN : DENSITY INTEGRALS = -12809.040652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13003 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289336 -3.5289336 -3.5217038 -3.5217038 -3.5205665 :EIG00006: -3.5189662 -2.2574884 -2.2574631 -2.2562492 -2.2561599 :EIG00011: -2.2560071 -2.2560071 -2.2557627 -2.2557627 -2.2546573 :EIG00016: -2.2546153 -0.4891011 -0.3860775 0.0059430 0.1520623 :EIG00021: 0.1873181 0.1873181 0.2046283 0.2762600 0.2762600 :EIG00026: 0.2853202 0.3166987 0.3709582 0.3892873 0.3892873 :EIG00031: 0.4146245 0.4577614 0.5912804 0.5912804 0.6901512 :EIG00036: 0.7932282 0.7965994 0.8608015 0.8608015 0.8678467 :EIG00041: 1.1333935 1.1475678 1.1559650 1.3369231 1.3369231 :EIG00046: 1.3716788 1.4053184 1.4336161 1.4336161 1.4612097 :EIG00051: 1.5464790 1.5464790 1.6408771 1.6982448 1.7050341 :EIG00056: 1.7050341 1.7075617 1.7299170 1.7628864 1.8655202 :EIG00061: 1.9272557 1.9272557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155697 0.210362 2.00000000 :BAN00023: 23 0.181237 0.225065 2.00000000 :BAN00024: 24 0.209376 0.291155 2.00000000 :BAN00025: 25 0.238738 0.291155 2.00000000 :BAN00026: 26 0.239340 0.321997 2.00000000 :BAN00027: 27 0.264593 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370967 1.96189134 :BAN00029: 29 0.314202 0.400311 1.89182654 :BAN00030: 30 0.315181 0.413567 1.81855273 :BAN00031: 31 0.345797 0.471234 0.21219774 :BAN00032: 32 0.346363 0.484636 0.11553166 :BAN00033: 33 0.420381 0.591280 0.00000000 :BAN00034: 34 0.420499 0.591280 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679568 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1848 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541655 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512353 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089808812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015511 Ry :2S 001: 2S -59.345683432 Ry :2PP001: 2P* -51.047775743 Ry :2P 001: 2P -50.130364469 Ry :3S 001: 3S -6.017325960 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.974 0.000 0.000 -860.974 :1S 002: 1S -2322.267970114 Ry :2S 002: 2S -355.324227681 Ry :2PP002: 2P* -332.849372225 Ry :2P 002: 2P -312.674432991 Ry :3S 002: 3S -70.068489766 Ry :3PP002: 3P* -60.830630263 Ry :3P 002: 3P -57.070322665 Ry :3DD002: 3D* -40.782188866 Ry :3D 002: 3D -39.995906549 Ry :4S 002: 4S -11.267912805 Ry :4PP002: 4P* -8.094152017 Ry :4P 002: 4P -7.380715130 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858357 0.000000 14883.098287 14888.956644 :RTO002: 2 114.711864 0.000000 226135.405106 226250.116970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002902 :DIS : CHARGE DISTANCE ( 0.0004496 for atom 1 spin 1) 0.0003699 :BIG check (qbig,qrms,qtot) 0.150D-03 0.268D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003055 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 1.0059 Expected 0.0075 Next 0.0075 All 1.0029 :INFO : Bounds 0.996D-01 0.200D+00 0.133D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.435 RED 1.006 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.996D-01 0.750D-02 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.217D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.677D-04 |PRATT|= 0.182D-02 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.644 0.000 0.000 -47.644 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.644000000 partial forces ------- FeTe.scf0 -------- --------- :ITE744:744. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26301 *10**21 V / m**2 V20 TOT/SRF= -0.22777 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13150 0.00000 0.00000 0.13150 0.00000 0.00000 0.00000 0.13150 0.00000 0.00000 0.13150 0.00000 0.00000 0.00000 -0.26301 0.00000 0.00000 -0.26301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44907 *10**21 V / m**2 V20 TOT/SRF= -7.31711 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22454 0.00000 0.00000 4.22454 0.00000 0.00000 0.00000 4.22454 0.00000 0.00000 4.22454 0.00000 0.00000 0.00000 -8.44907 0.00000 0.00000 -8.44907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.062 0.000 0.000 813.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389259E-03 :DEN : DENSITY INTEGRALS = -12809.040480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289345 -3.5289345 -3.5217048 -3.5217048 -3.5205653 :EIG00006: -3.5189650 -2.2574886 -2.2574633 -2.2562494 -2.2561601 :EIG00011: -2.2560075 -2.2560075 -2.2557631 -2.2557631 -2.2546577 :EIG00016: -2.2546157 -0.4891007 -0.3860769 0.0059425 0.1520614 :EIG00021: 0.1873185 0.1873185 0.2046273 0.2762604 0.2762604 :EIG00026: 0.2853208 0.3166995 0.3709570 0.3892875 0.3892875 :EIG00031: 0.4146234 0.4577610 0.5912808 0.5912808 0.6901516 :EIG00036: 0.7932283 0.7965999 0.8608011 0.8608011 0.8678476 :EIG00041: 1.1333936 1.1475675 1.1559651 1.3369233 1.3369233 :EIG00046: 1.3716786 1.4053186 1.4336163 1.4336163 1.4612103 :EIG00051: 1.5464789 1.5464789 1.6408774 1.6982452 1.7050343 :EIG00056: 1.7050343 1.7075620 1.7299169 1.7628867 1.8655199 :EIG00061: 1.9272556 1.9272556 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209376 0.291156 2.00000000 :BAN00025: 25 0.238738 0.291156 2.00000000 :BAN00026: 26 0.239340 0.321998 2.00000000 :BAN00027: 27 0.264592 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370966 1.96189059 :BAN00029: 29 0.314201 0.400311 1.89183708 :BAN00030: 30 0.315180 0.413568 1.81855095 :BAN00031: 31 0.345797 0.471234 0.21219060 :BAN00032: 32 0.346363 0.484636 0.11553077 :BAN00033: 33 0.420381 0.591281 0.00000000 :BAN00034: 34 0.420498 0.591281 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679568 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1849 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541054 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512494 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089816373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013923 Ry :2S 001: 2S -59.345682504 Ry :2PP001: 2P* -51.047774712 Ry :2P 001: 2P -50.130363447 Ry :3S 001: 3S -6.017326171 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.773 0.000 0.000 -860.773 :1S 002: 1S -2322.267974723 Ry :2S 002: 2S -355.324231645 Ry :2PP002: 2P* -332.849376335 Ry :2P 002: 2P -312.674437057 Ry :3S 002: 3S -70.068492261 Ry :3PP002: 3P* -60.830632820 Ry :3P 002: 3P -57.070325157 Ry :3DD002: 3D* -40.782191548 Ry :3D 002: 3D -39.995909208 Ry :4S 002: 4S -11.267913507 Ry :4PP002: 4P* -8.094152633 Ry :4P 002: 4P -7.380715672 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858360 0.000000 14883.098229 14888.956589 :RTO002: 2 114.711837 0.000000 226135.405333 226250.117170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013548 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002861 :DIS : CHARGE DISTANCE ( 0.0004487 for atom 1 spin 1) 0.0003674 :BIG check (qbig,qrms,qtot) 0.150D-03 0.266D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0001012 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003044 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9948 Expected 0.0075 Next 0.0083 All 0.9962 :INFO : Bounds 0.100D+00 0.200D+00 0.121D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.555 RED 0.995 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.829D-02 :DIRP : |BROYD|= 0.702D-04 |PRATT|= 0.224D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.182D-02 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.711 0.000 0.000 -47.711 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.711 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.711000000 partial forces ------- FeTe.scf0 -------- --------- :ITE745:745. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26503 *10**21 V / m**2 V20 TOT/SRF= -0.22952 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13251 0.00000 0.00000 0.13251 0.00000 0.00000 0.00000 0.13251 0.00000 0.00000 0.13251 0.00000 0.00000 0.00000 -0.26503 0.00000 0.00000 -0.26503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44767 *10**21 V / m**2 V20 TOT/SRF= -7.31589 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22383 0.00000 0.00000 4.22383 0.00000 0.00000 0.00000 4.22383 0.00000 0.00000 4.22383 0.00000 0.00000 0.00000 -8.44767 0.00000 0.00000 -8.44767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.345 0.000 0.000 813.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388949E-03 :DEN : DENSITY INTEGRALS = -12809.040412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13003 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289369 -3.5289369 -3.5217071 -3.5217071 -3.5205616 :EIG00006: -3.5189613 -2.2574872 -2.2574619 -2.2562480 -2.2561588 :EIG00011: -2.2560057 -2.2560057 -2.2557613 -2.2557613 -2.2546556 :EIG00016: -2.2546136 -0.4891007 -0.3860767 0.0059427 0.1520597 :EIG00021: 0.1873190 0.1873190 0.2046247 0.2762607 0.2762607 :EIG00026: 0.2853224 0.3167012 0.3709540 0.3892878 0.3892878 :EIG00031: 0.4146205 0.4577614 0.5912812 0.5912812 0.6901509 :EIG00036: 0.7932266 0.7966004 0.8608004 0.8608004 0.8678474 :EIG00041: 1.1333934 1.1475668 1.1559655 1.3369225 1.3369225 :EIG00046: 1.3716791 1.4053182 1.4336159 1.4336159 1.4612099 :EIG00051: 1.5464790 1.5464790 1.6408757 1.6982457 1.7050337 :EIG00056: 1.7050337 1.7075613 1.7299163 1.7628854 1.8655202 :EIG00061: 1.9272549 1.9272549 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225065 2.00000000 :BAN00024: 24 0.209376 0.291156 2.00000000 :BAN00025: 25 0.238738 0.291156 2.00000000 :BAN00026: 26 0.239339 0.322000 2.00000000 :BAN00027: 27 0.264591 0.329205 2.00000000 :BAN00028: 28 0.272990 0.370963 1.96188833 :BAN00029: 29 0.314201 0.400311 1.89186226 :BAN00030: 30 0.315179 0.413568 1.81854737 :BAN00031: 31 0.345798 0.471234 0.21217372 :BAN00032: 32 0.346364 0.484636 0.11552832 :BAN00033: 33 0.420381 0.591281 0.00000000 :BAN00034: 34 0.420499 0.591281 0.00000000 :BAN00035: 35 0.678232 0.857383 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699339 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1849 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.539413 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512230 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089791881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421021289 Ry :2S 001: 2S -59.345686221 Ry :2PP001: 2P* -51.047778955 Ry :2P 001: 2P -50.130367644 Ry :3S 001: 3S -6.017326515 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.983 0.000 0.000 -860.983 :1S 002: 1S -2322.267978280 Ry :2S 002: 2S -355.324233609 Ry :2PP002: 2P* -332.849378642 Ry :2P 002: 2P -312.674439264 Ry :3S 002: 3S -70.068491482 Ry :3PP002: 3P* -60.830632154 Ry :3P 002: 3P -57.070324396 Ry :3DD002: 3D* -40.782191087 Ry :3D 002: 3D -39.995908711 Ry :4S 002: 4S -11.267911591 Ry :4PP002: 4P* -8.094150752 Ry :4P 002: 4P -7.380713804 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858365 0.000000 14883.098472 14888.956837 :RTO002: 2 114.711789 0.000000 226135.405834 226250.117623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254417 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002818 :DIS : CHARGE DISTANCE ( 0.0004467 for atom 1 spin 1) 0.0003642 :BIG check (qbig,qrms,qtot) 0.149D-03 0.264D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0000999 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003014 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9883 Expected 0.0083 Next 0.0063 All 0.9901 :INFO : Bounds 0.101D+00 0.200D+00 0.159D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.829 RED 0.988 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.628D-02 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.240D-03 ANGLE= 113.2 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.182D-02 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267069 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.638 0.000 0.000 -47.638 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.638 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.638000000 partial forces ------- FeTe.scf0 -------- --------- :ITE746:746. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26345 *10**21 V / m**2 V20 TOT/SRF= -0.22815 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13172 0.00000 0.00000 0.13172 0.00000 0.00000 0.00000 0.13172 0.00000 0.00000 0.13172 0.00000 0.00000 0.00000 -0.26345 0.00000 0.00000 -0.26345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44821 *10**21 V / m**2 V20 TOT/SRF= -7.31637 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22411 0.00000 0.00000 4.22411 0.00000 0.00000 0.00000 4.22411 0.00000 0.00000 4.22411 0.00000 0.00000 0.00000 -8.44821 0.00000 0.00000 -8.44821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.086 0.000 0.000 813.086 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389179E-03 :DEN : DENSITY INTEGRALS = -12809.040351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289353 -3.5289353 -3.5217055 -3.5217055 -3.5205653 :EIG00006: -3.5189650 -2.2574884 -2.2574631 -2.2562492 -2.2561599 :EIG00011: -2.2560071 -2.2560071 -2.2557627 -2.2557627 -2.2546572 :EIG00016: -2.2546152 -0.4891006 -0.3860768 0.0059426 0.1520613 :EIG00021: 0.1873186 0.1873186 0.2046269 0.2762604 0.2762604 :EIG00026: 0.2853207 0.3166994 0.3709564 0.3892873 0.3892873 :EIG00031: 0.4146227 0.4577608 0.5912806 0.5912806 0.6901516 :EIG00036: 0.7932278 0.7965997 0.8608011 0.8608011 0.8678473 :EIG00041: 1.1333933 1.1475671 1.1559650 1.3369233 1.3369233 :EIG00046: 1.3716784 1.4053182 1.4336159 1.4336159 1.4612103 :EIG00051: 1.5464787 1.5464787 1.6408765 1.6982450 1.7050340 :EIG00056: 1.7050340 1.7075619 1.7299166 1.7628864 1.8655201 :EIG00061: 1.9272553 1.9272553 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155697 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291156 2.00000000 :BAN00025: 25 0.238738 0.291156 2.00000000 :BAN00026: 26 0.239339 0.321998 2.00000000 :BAN00027: 27 0.264592 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370966 1.96189035 :BAN00029: 29 0.314201 0.400311 1.89183992 :BAN00030: 30 0.315180 0.413568 1.81855035 :BAN00031: 31 0.345797 0.471233 0.21218925 :BAN00032: 32 0.346363 0.484635 0.11553013 :BAN00033: 33 0.420381 0.591281 0.00000000 :BAN00034: 34 0.420498 0.591281 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1849 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.540855 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512443 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089818831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421019732 Ry :2S 001: 2S -59.345686097 Ry :2PP001: 2P* -51.047778628 Ry :2P 001: 2P -50.130367334 Ry :3S 001: 3S -6.017326765 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.792 0.000 0.000 -860.792 :1S 002: 1S -2322.267976851 Ry :2S 002: 2S -355.324233099 Ry :2PP002: 2P* -332.849377934 Ry :2P 002: 2P -312.674438614 Ry :3S 002: 3S -70.068492534 Ry :3PP002: 3P* -60.830633142 Ry :3P 002: 3P -57.070325437 Ry :3DD002: 3D* -40.782191959 Ry :3D 002: 3D -39.995909603 Ry :4S 002: 4S -11.267913167 Ry :4PP002: 4P* -8.094152297 Ry :4P 002: 4P -7.380715334 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858354 0.000000 14883.098355 14888.956709 :RTO002: 2 114.711808 0.000000 226135.405553 226250.117361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002851 :DIS : CHARGE DISTANCE ( 0.0004534 for atom 1 spin 1) 0.0003692 :BIG check (qbig,qrms,qtot) 0.151D-03 0.268D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001011 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003043 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 1.0108 Expected 0.0063 Next 0.0051 All 1.0096 :INFO : Bounds 0.100D+00 0.200D+00 0.196D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 1.011 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.511D-02 :DIRP : |BROYD|= 0.196D-04 |PRATT|= 0.265D-03 ANGLE= 121.5 DEGREES :DIRB : |BROYD|= 0.757D-04 |PRATT|= 0.182D-02 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.706 0.000 0.000 -47.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.706000000 partial forces ------- FeTe.scf0 -------- --------- :ITE747:747. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26291 *10**21 V / m**2 V20 TOT/SRF= -0.22769 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13146 0.00000 0.00000 0.13146 0.00000 0.00000 0.00000 0.13146 0.00000 0.00000 0.13146 0.00000 0.00000 0.00000 -0.26291 0.00000 0.00000 -0.26291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44770 *10**21 V / m**2 V20 TOT/SRF= -7.31592 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22385 0.00000 0.00000 4.22385 0.00000 0.00000 0.00000 4.22385 0.00000 0.00000 4.22385 0.00000 0.00000 0.00000 -8.44770 0.00000 0.00000 -8.44770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.956 0.000 0.000 812.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443970E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389212E-03 :DEN : DENSITY INTEGRALS = -12809.040412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289341 -3.5289341 -3.5217044 -3.5217044 -3.5205671 :EIG00006: -3.5189668 -2.2574882 -2.2574629 -2.2562490 -2.2561597 :EIG00011: -2.2560071 -2.2560071 -2.2557627 -2.2557627 -2.2546573 :EIG00016: -2.2546153 -0.4891005 -0.3860767 0.0059427 0.1520624 :EIG00021: 0.1873184 0.1873184 0.2046282 0.2762603 0.2762603 :EIG00026: 0.2853198 0.3166985 0.3709579 0.3892872 0.3892872 :EIG00031: 0.4146241 0.4577605 0.5912804 0.5912804 0.6901519 :EIG00036: 0.7932285 0.7965994 0.8608014 0.8608014 0.8678471 :EIG00041: 1.1333932 1.1475671 1.1559647 1.3369236 1.3369236 :EIG00046: 1.3716781 1.4053182 1.4336158 1.4336158 1.4612105 :EIG00051: 1.5464787 1.5464787 1.6408766 1.6982447 1.7050340 :EIG00056: 1.7050340 1.7075622 1.7299167 1.7628867 1.8655201 :EIG00061: 1.9272553 1.9272553 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155697 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209375 0.291155 2.00000000 :BAN00025: 25 0.238738 0.291155 2.00000000 :BAN00026: 26 0.239339 0.321997 2.00000000 :BAN00027: 27 0.264593 0.329203 2.00000000 :BAN00028: 28 0.272990 0.370967 1.96189158 :BAN00029: 29 0.314201 0.400311 1.89182690 :BAN00030: 30 0.315181 0.413568 1.81855228 :BAN00031: 31 0.345796 0.471233 0.21219791 :BAN00032: 32 0.346362 0.484635 0.11553134 :BAN00033: 33 0.420381 0.591280 0.00000000 :BAN00034: 34 0.420498 0.591280 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1848 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541636 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512553 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089810986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421020418 Ry :2S 001: 2S -59.345686261 Ry :2PP001: 2P* -51.047778847 Ry :2P 001: 2P -50.130367549 Ry :3S 001: 3S -6.017326600 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.692 0.000 0.000 -860.692 :1S 002: 1S -2322.267975005 Ry :2S 002: 2S -355.324231670 Ry :2PP002: 2P* -332.849376416 Ry :2P 002: 2P -312.674437122 Ry :3S 002: 3S -70.068491858 Ry :3PP002: 3P* -60.830632435 Ry :3P 002: 3P -57.070324759 Ry :3DD002: 3D* -40.782191194 Ry :3D 002: 3D -39.995908848 Ry :4S 002: 4S -11.267913033 Ry :4PP002: 4P* -8.094152176 Ry :4P 002: 4P -7.380715226 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858351 0.000000 14883.098366 14888.956717 :RTO002: 2 114.711794 0.000000 226135.405439 226250.117234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002857 :DIS : CHARGE DISTANCE ( 0.0004533 for atom 1 spin 1) 0.0003695 :BIG check (qbig,qrms,qtot) 0.151D-03 0.268D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003057 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0052 Expected 0.0051 Next 0.0050 All 1.0049 :INFO : Bounds 0.996D-01 0.200D+00 0.201D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.756 RED 1.005 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.996D-01 0.498D-02 :DIRP : |BROYD|= 0.327D-04 |PRATT|= 0.299D-03 ANGLE= 99.9 DEGREES :DIRB : |BROYD|= 0.548D-04 |PRATT|= 0.183D-02 ANGLE= 78.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.736 0.000 0.000 -47.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.736000000 partial forces ------- FeTe.scf0 -------- --------- :ITE748:748. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26386 *10**21 V / m**2 V20 TOT/SRF= -0.22851 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13193 0.00000 0.00000 0.13193 0.00000 0.00000 0.00000 0.13193 0.00000 0.00000 0.13193 0.00000 0.00000 0.00000 -0.26386 0.00000 0.00000 -0.26386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44825 *10**21 V / m**2 V20 TOT/SRF= -7.31640 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22412 0.00000 0.00000 4.22412 0.00000 0.00000 0.00000 4.22412 0.00000 0.00000 4.22412 0.00000 0.00000 0.00000 -8.44825 0.00000 0.00000 -8.44825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.123 0.000 0.000 813.123 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444023E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389078E-03 :DEN : DENSITY INTEGRALS = -12809.040242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289347 -3.5289347 -3.5217049 -3.5217049 -3.5205665 :EIG00006: -3.5189662 -2.2574900 -2.2574647 -2.2562508 -2.2561615 :EIG00011: -2.2560087 -2.2560087 -2.2557643 -2.2557643 -2.2546588 :EIG00016: -2.2546168 -0.4891011 -0.3860774 0.0059426 0.1520619 :EIG00021: 0.1873182 0.1873182 0.2046276 0.2762600 0.2762600 :EIG00026: 0.2853200 0.3166987 0.3709572 0.3892870 0.3892870 :EIG00031: 0.4146234 0.4577605 0.5912801 0.5912801 0.6901513 :EIG00036: 0.7932279 0.7965993 0.8608013 0.8608013 0.8678471 :EIG00041: 1.1333932 1.1475673 1.1559644 1.3369233 1.3369233 :EIG00046: 1.3716776 1.4053181 1.4336156 1.4336156 1.4612101 :EIG00051: 1.5464786 1.5464786 1.6408763 1.6982445 1.7050339 :EIG00056: 1.7050339 1.7075622 1.7299166 1.7628862 1.8655203 :EIG00061: 1.9272552 1.9272552 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155697 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225065 2.00000000 :BAN00024: 24 0.209375 0.291155 2.00000000 :BAN00025: 25 0.238738 0.291155 2.00000000 :BAN00026: 26 0.239339 0.321997 2.00000000 :BAN00027: 27 0.264592 0.329203 2.00000000 :BAN00028: 28 0.272990 0.370966 1.96189109 :BAN00029: 29 0.314201 0.400310 1.89183166 :BAN00030: 30 0.315180 0.413567 1.81855166 :BAN00031: 31 0.345796 0.471233 0.21219481 :BAN00032: 32 0.346362 0.484635 0.11553078 :BAN00033: 33 0.420381 0.591280 0.00000000 :BAN00034: 34 0.420498 0.591280 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699340 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1848 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.541337 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512461 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089854885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421019465 Ry :2S 001: 2S -59.345685993 Ry :2PP001: 2P* -51.047778499 Ry :2P 001: 2P -50.130367208 Ry :3S 001: 3S -6.017326753 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.807 0.000 0.000 -860.807 :1S 002: 1S -2322.267976798 Ry :2S 002: 2S -355.324233509 Ry :2PP002: 2P* -332.849378244 Ry :2P 002: 2P -312.674438954 Ry :3S 002: 3S -70.068493788 Ry :3PP002: 3P* -60.830634361 Ry :3P 002: 3P -57.070326687 Ry :3DD002: 3D* -40.782193112 Ry :3D 002: 3D -39.995910768 Ry :4S 002: 4S -11.267914867 Ry :4PP002: 4P* -8.094153982 Ry :4P 002: 4P -7.380717011 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858350 0.000000 14883.098454 14888.956805 :RTO002: 2 114.711879 0.000000 226135.405230 226250.117109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002888 :DIS : CHARGE DISTANCE ( 0.0004518 for atom 1 spin 1) 0.0003703 :BIG check (qbig,qrms,qtot) 0.151D-03 0.268D-03 0.370D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003054 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.0005 Expected 0.0050 Next 0.0038 All 0.9989 :INFO : Bounds 0.997D-01 0.200D+00 0.263D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 5.051 RED 1.001 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.997D-01 0.381D-02 :DIRP : |BROYD|= 0.329D-04 |PRATT|= 0.319D-03 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.869D-04 |PRATT|= 0.183D-02 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.684 0.000 0.000 -47.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.684000000 partial forces ------- FeTe.scf0 -------- --------- :ITE749:749. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.26442 *10**21 V / m**2 V20 TOT/SRF= -0.22899 0.00997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13221 0.00000 0.00000 0.13221 0.00000 0.00000 0.00000 0.13221 0.00000 0.00000 0.13221 0.00000 0.00000 0.00000 -0.26442 0.00000 0.00000 -0.26442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.44788 *10**21 V / m**2 V20 TOT/SRF= -7.31608 0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22394 0.00000 0.00000 4.22394 0.00000 0.00000 0.00000 4.22394 0.00000 0.00000 4.22394 0.00000 0.00000 0.00000 -8.44788 0.00000 0.00000 -8.44788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.077 0.000 0.000 813.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389140E-03 :DEN : DENSITY INTEGRALS = -12809.040445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48949 -0.73363 v5,v5c,v5x 0.13002 0.64147 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289363 -3.5289363 -3.5217065 -3.5217065 -3.5205632 :EIG00006: -3.5189629 -2.2574882 -2.2574628 -2.2562489 -2.2561597 :EIG00011: -2.2560070 -2.2560070 -2.2557626 -2.2557626 -2.2546571 :EIG00016: -2.2546151 -0.4891006 -0.3860767 0.0059426 0.1520605 :EIG00021: 0.1873190 0.1873190 0.2046257 0.2762607 0.2762607 :EIG00026: 0.2853217 0.3167006 0.3709551 0.3892877 0.3892877 :EIG00031: 0.4146213 0.4577607 0.5912809 0.5912809 0.6901516 :EIG00036: 0.7932275 0.7966002 0.8608008 0.8608008 0.8678479 :EIG00041: 1.1333935 1.1475671 1.1559650 1.3369233 1.3369233 :EIG00046: 1.3716783 1.4053183 1.4336160 1.4336160 1.4612104 :EIG00051: 1.5464788 1.5464788 1.6408766 1.6982453 1.7050341 :EIG00056: 1.7050341 1.7075622 1.7299164 1.7628864 1.8655202 :EIG00061: 1.9272553 1.9272553 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155696 0.210361 2.00000000 :BAN00023: 23 0.181237 0.225066 2.00000000 :BAN00024: 24 0.209376 0.291156 2.00000000 :BAN00025: 25 0.238738 0.291156 2.00000000 :BAN00026: 26 0.239339 0.321999 2.00000000 :BAN00027: 27 0.264591 0.329204 2.00000000 :BAN00028: 28 0.272990 0.370964 1.96188935 :BAN00029: 29 0.314201 0.400311 1.89185305 :BAN00030: 30 0.315180 0.413568 1.81854848 :BAN00031: 31 0.345797 0.471234 0.21218015 :BAN00032: 32 0.346363 0.484636 0.11552898 :BAN00033: 33 0.420381 0.591281 0.00000000 :BAN00034: 34 0.420498 0.591281 0.00000000 :BAN00035: 35 0.678232 0.857382 0.00000000 :BAN00036: 36 0.679568 0.877187 0.00000000 :BAN00037: 37 0.699339 0.914540 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86512 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2588 0.0328 2.1657 4.3544 0.0000 1.3568 1.1849 1.3022 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1818 6.1990 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.539987 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6058 1.1510 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1499 1.7421 0.1773 0.0544 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512468 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089814569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421018889 Ry :2S 001: 2S -59.345685447 Ry :2PP001: 2P* -51.047777942 Ry :2P 001: 2P -50.130366651 Ry :3S 001: 3S -6.017326698 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.780 0.000 0.000 -860.780 :1S 002: 1S -2322.267974722 Ry :2S 002: 2S -355.324231393 Ry :2PP002: 2P* -332.849376138 Ry :2P 002: 2P -312.674436845 Ry :3S 002: 3S -70.068491622 Ry :3PP002: 3P* -60.830632197 Ry :3P 002: 3P -57.070324524 Ry :3DD002: 3D* -40.782190952 Ry :3D 002: 3D -39.995908607 Ry :4S 002: 4S -11.267912916 Ry :4PP002: 4P* -8.094152064 Ry :4P 002: 4P -7.380715118 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858356 0.000000 14883.098374 14888.956730 :RTO002: 2 114.711811 0.000000 226135.405381 226250.117192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002853 :DIS : CHARGE DISTANCE ( 0.0004512 for atom 1 spin 1) 0.0003683 :BIG check (qbig,qrms,qtot) 0.150D-03 0.267D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001010 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003032 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9922 Expected 0.0038 Next 0.2903 All 0.9928 :INFO : Bounds 0.100D+00 0.200D+00 0.344D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.352 RED 0.992 PRED 0.004 NEXT 0.290 :INFO : DMIXM and Projections 0.100D+00 0.290D+00 :DIRP : |BROYD|= 0.307D-02 |PRATT|= 0.338D-03 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.184D-02 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.703 0.000 0.000 -47.703 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.703 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.703000000 partial forces ------- FeTe.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40822E+00 :EFG001: EFG = -0.38183 *10**21 V / m**2 V20 TOT/SRF= -0.33068 0.00953 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19092 0.00000 0.00000 0.19092 0.00000 0.00000 0.00000 0.19092 0.00000 0.00000 0.19092 0.00000 0.00000 0.00000 -0.38183 0.00000 0.00000 -0.38183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.43569 *10**21 V / m**2 V20 TOT/SRF= -7.30552 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21784 0.00000 0.00000 4.21784 0.00000 0.00000 0.00000 4.21784 0.00000 0.00000 4.21784 0.00000 0.00000 0.00000 -8.43569 0.00000 0.00000 -8.43569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.497 0.000 0.000 816.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4426919E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4426919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382573E-03 :DEN : DENSITY INTEGRALS = -12809.047901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48977 -0.73365 v5,v5c,v5x 0.13010 0.64151 -0.51141 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70146 v5,v5c,v5x 0.01096 0.71241 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291338 -3.5291338 -3.5219040 -3.5219040 -3.5201822 :EIG00006: -3.5185813 -2.2573880 -2.2573627 -2.2561520 -2.2560627 :EIG00011: -2.2559069 -2.2559069 -2.2556625 -2.2556625 -2.2545529 :EIG00016: -2.2545109 -0.4890750 -0.3860352 0.0059258 0.1518746 :EIG00021: 0.1873847 0.1873847 0.2043825 0.2763140 0.2763140 :EIG00026: 0.2855041 0.3169053 0.3706851 0.3893485 0.3893485 :EIG00031: 0.4143644 0.4577823 0.5913584 0.5913584 0.6901410 :EIG00036: 0.7931484 0.7966897 0.8607336 0.8607336 0.8679273 :EIG00041: 1.1334196 1.1475431 1.1560144 1.3368920 1.3368920 :EIG00046: 1.3717258 1.4053339 1.4336419 1.4336419 1.4612207 :EIG00051: 1.5464920 1.5464920 1.6408788 1.6983220 1.7050445 :EIG00056: 1.7050445 1.7075479 1.7298923 1.7628573 1.8655078 :EIG00061: 1.9272441 1.9272441 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155649 0.210354 2.00000000 :BAN00023: 23 0.181285 0.225067 2.00000000 :BAN00024: 24 0.209421 0.291220 2.00000000 :BAN00025: 25 0.238638 0.291220 2.00000000 :BAN00026: 26 0.239338 0.322172 2.00000000 :BAN00027: 27 0.264476 0.329324 2.00000000 :BAN00028: 28 0.273017 0.370694 1.96168851 :BAN00029: 29 0.314200 0.400361 1.89438670 :BAN00030: 30 0.315090 0.413605 1.81817269 :BAN00031: 31 0.345901 0.471273 0.21044283 :BAN00032: 32 0.346467 0.484680 0.11530927 :BAN00033: 33 0.420421 0.591358 0.00000000 :BAN00034: 34 0.420540 0.591358 0.00000000 :BAN00035: 35 0.678254 0.857402 0.00000000 :BAN00036: 36 0.679593 0.877199 0.00000000 :BAN00037: 37 0.699300 0.914525 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2589 0.0328 2.1657 4.3544 0.0000 1.3558 1.1866 1.3032 2.4133 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4580 0.1818 6.1991 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.382682 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1498 1.7419 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.507832 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087935505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7855059162 = 26.1622630834 sum_i Sigma_oo(i)*n(i)/2= 81.8397045993 *n/2= 81.8421484701 :EORB -0.74331281054 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420942072 Ry :2S 001: 2S -59.345612780 Ry :2PP001: 2P* -51.047704335 Ry :2P 001: 2P -50.130293148 Ry :3S 001: 3S -6.017326436 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.391 0.000 0.000 -863.391 :1S 002: 1S -2322.267998104 Ry :2S 002: 2S -355.324222234 Ry :2PP002: 2P* -332.849374193 Ry :2P 002: 2P -312.674432787 Ry :3S 002: 3S -70.068420764 Ry :3PP002: 3P* -60.830563865 Ry :3P 002: 3P -57.070253967 Ry :3DD002: 3D* -40.782127460 Ry :3D 002: 3D -39.995844273 Ry :4S 002: 4S -11.267808632 Ry :4PP002: 4P* -8.094048165 Ry :4P 002: 4P -7.380611181 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859157 0.000000 14883.097047 14888.956204 :RTO002: 2 114.708976 0.000000 226135.419813 226250.128789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001079 :DIS : CHARGE DISTANCE ( 0.0002700 for atom 1 spin 1) 0.0001889 :BIG check (qbig,qrms,qtot) 0.900D-04 0.145D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0000585 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0000722 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.4429 Expected 0.2903 Next 0.9964 All 0.2546 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.971 RED 0.443 PRED 0.290 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.182D-03 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.517D-03 |PRATT|= 0.466D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.267115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.894 0.000 0.000 -46.894 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.894 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.894000000 partial forces ------- FeTe.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.38269 *10**21 V / m**2 V20 TOT/SRF= -0.33142 0.00952 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19135 0.00000 0.00000 0.19135 0.00000 0.00000 0.00000 0.19135 0.00000 0.00000 0.19135 0.00000 0.00000 0.00000 -0.38269 0.00000 0.00000 -0.38269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.43779 *10**21 V / m**2 V20 TOT/SRF= -7.30734 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21889 0.00000 0.00000 4.21889 0.00000 0.00000 0.00000 4.21889 0.00000 0.00000 4.21889 0.00000 0.00000 0.00000 -8.43779 0.00000 0.00000 -8.43779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.093 0.000 0.000 816.093 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382364E-03 :DEN : DENSITY INTEGRALS = -12809.048274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22343 -0.48979 -0.73365 v5,v5c,v5x 0.13010 0.64151 -0.51141 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01096 0.71242 -0.70146 v5,v5c,v5x 0.01096 0.71242 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291333 -3.5291333 -3.5219034 -3.5219034 -3.5201778 :EIG00006: -3.5185770 -2.2573895 -2.2573642 -2.2561535 -2.2560642 :EIG00011: -2.2559093 -2.2559093 -2.2556649 -2.2556649 -2.2545559 :EIG00016: -2.2545139 -0.4890751 -0.3860353 0.0059242 0.1518723 :EIG00021: 0.1873861 0.1873861 0.2043818 0.2763152 0.2763152 :EIG00026: 0.2855065 0.3169084 0.3706838 0.3893503 0.3893503 :EIG00031: 0.4143644 0.4577818 0.5913602 0.5913602 0.6901411 :EIG00036: 0.7931485 0.7966916 0.8607328 0.8607328 0.8679307 :EIG00041: 1.1334205 1.1475437 1.1560149 1.3368923 1.3368923 :EIG00046: 1.3717244 1.4053358 1.4336435 1.4336435 1.4612219 :EIG00051: 1.5464921 1.5464921 1.6408810 1.6983236 1.7050460 :EIG00056: 1.7050460 1.7075484 1.7298931 1.7628572 1.8655062 :EIG00061: 1.9272451 1.9272451 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155647 0.210353 2.00000000 :BAN00023: 23 0.181286 0.225068 2.00000000 :BAN00024: 24 0.209421 0.291221 2.00000000 :BAN00025: 25 0.238638 0.291221 2.00000000 :BAN00026: 26 0.239339 0.322175 2.00000000 :BAN00027: 27 0.264476 0.329326 2.00000000 :BAN00028: 28 0.273018 0.370693 1.96168804 :BAN00029: 29 0.314200 0.400363 1.89441049 :BAN00030: 30 0.315090 0.413606 1.81816638 :BAN00031: 31 0.345904 0.471274 0.21042543 :BAN00032: 32 0.346469 0.484681 0.11530967 :BAN00033: 33 0.420423 0.591360 0.00000000 :BAN00034: 34 0.420542 0.591360 0.00000000 :BAN00035: 35 0.678256 0.857402 0.00000000 :BAN00036: 36 0.679595 0.877198 0.00000000 :BAN00037: 37 0.699301 0.914526 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2579 0.0328 2.1658 4.3544 0.0000 1.3530 1.1937 1.3013 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1981 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.118537 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7567 9.9766 0.0152 0.6057 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7421 0.1773 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.503422 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087494038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420938110 Ry :2S 001: 2S -59.345608575 Ry :2PP001: 2P* -51.047700052 Ry :2P 001: 2P -50.130288873 Ry :3S 001: 3S -6.017324368 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.050 0.000 0.000 -863.050 :1S 002: 1S -2322.267983204 Ry :2S 002: 2S -355.324212059 Ry :2PP002: 2P* -332.849363028 Ry :2P 002: 2P -312.674421915 Ry :3S 002: 3S -70.068418638 Ry :3PP002: 3P* -60.830561408 Ry :3P 002: 3P -57.070251801 Ry :3DD002: 3D* -40.782124397 Ry :3D 002: 3D -39.995841320 Ry :4S 002: 4S -11.267810957 Ry :4PP002: 4P* -8.094050472 Ry :4P 002: 4P -7.380613515 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860857 0.000000 14883.097000 14888.957857 :RTO002: 2 114.714290 0.000000 226135.418264 226250.132554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002171 :DIS : CHARGE DISTANCE ( 0.0006449 for atom 1 spin 1) 0.0004310 :BIG check (qbig,qrms,qtot) 0.215D-03 0.340D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0003558 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 3.8122 Expected 0.9964 Next 0.1580 All 4.6216 :INFO : Bounds 0.502D-01 0.200D+00 0.633D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.951 RED 3.812 PRED 0.996 NEXT 0.158 :INFO : DMIXM and Projections 0.502D-01 0.158D+00 :DIRP : |BROYD|= 0.833D-03 |PRATT|= 0.197D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.342D-02 |PRATT|= 0.108D-02 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.957 0.000 0.000 -46.957 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.957 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.957000000 partial forces ------- FeTe.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40823E+00 :EFG001: EFG = -0.34665 *10**21 V / m**2 V20 TOT/SRF= -0.30021 0.00965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17332 0.00000 0.00000 0.17332 0.00000 0.00000 0.00000 0.17332 0.00000 0.00000 0.17332 0.00000 0.00000 0.00000 -0.34665 0.00000 0.00000 -0.34665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.44090 *10**21 V / m**2 V20 TOT/SRF= -7.31003 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22045 0.00000 0.00000 4.22045 0.00000 0.00000 0.00000 4.22045 0.00000 0.00000 4.22045 0.00000 0.00000 0.00000 -8.44090 0.00000 0.00000 -8.44090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.472 0.000 0.000 815.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432598E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432598E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384415E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384415E-03 :DEN : DENSITY INTEGRALS = -12809.045563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48971 -0.73364 v5,v5c,v5x 0.13009 0.64151 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71245 -0.70148 v5,v5c,v5x 0.01097 0.71245 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290927 -3.5290927 -3.5218630 -3.5218630 -3.5203145 :EIG00006: -3.5187138 -2.2574127 -2.2573874 -2.2561757 -2.2560865 :EIG00011: -2.2559324 -2.2559324 -2.2556880 -2.2556880 -2.2545800 :EIG00016: -2.2545380 -0.4890820 -0.3860463 0.0059277 0.1519179 :EIG00021: 0.1873542 0.1873542 0.2044390 0.2762912 0.2762912 :EIG00026: 0.2854376 0.3168299 0.3707481 0.3893215 0.3893215 :EIG00031: 0.4144237 0.4577771 0.5913333 0.5913333 0.6901425 :EIG00036: 0.7931674 0.7966606 0.8607507 0.8607507 0.8679043 :EIG00041: 1.1334103 1.1475502 1.1559999 1.3368980 1.3368980 :EIG00046: 1.3717145 1.4053320 1.4336376 1.4336376 1.4612176 :EIG00051: 1.5464879 1.5464879 1.6408809 1.6983012 1.7050428 :EIG00056: 1.7050428 1.7075488 1.7298981 1.7628647 1.8655089 :EIG00061: 1.9272460 1.9272460 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155658 0.210351 2.00000000 :BAN00023: 23 0.181266 0.225065 2.00000000 :BAN00024: 24 0.209404 0.291191 2.00000000 :BAN00025: 25 0.238681 0.291191 2.00000000 :BAN00026: 26 0.239324 0.322105 2.00000000 :BAN00027: 27 0.264496 0.329280 2.00000000 :BAN00028: 28 0.272994 0.370757 1.96173108 :BAN00029: 29 0.314183 0.400338 1.89368260 :BAN00030: 30 0.315100 0.413586 1.81829301 :BAN00031: 31 0.345854 0.471255 0.21093332 :BAN00032: 32 0.346419 0.484662 0.11535999 :BAN00033: 33 0.420396 0.591333 0.00000000 :BAN00034: 34 0.420515 0.591333 0.00000000 :BAN00035: 35 0.678245 0.857395 0.00000000 :BAN00036: 36 0.679584 0.877194 0.00000000 :BAN00037: 37 0.699309 0.914526 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2580 0.0328 2.1658 4.3544 0.0000 1.3533 1.1931 1.3010 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1982 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.166979 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7567 9.9766 0.0152 0.6057 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7421 0.1773 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.505449 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088399190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420986139 Ry :2S 001: 2S -59.345655176 Ry :2PP001: 2P* -51.047747047 Ry :2P 001: 2P -50.130335826 Ry :3S 001: 3S -6.017344869 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.569 0.000 0.000 -862.569 :1S 002: 1S -2322.267973539 Ry :2S 002: 2S -355.324210751 Ry :2PP002: 2P* -332.849359863 Ry :2P 002: 2P -312.674419293 Ry :3S 002: 3S -70.068433317 Ry :3PP002: 3P* -60.830575431 Ry :3P 002: 3P -57.070266406 Ry :3DD002: 3D* -40.782137162 Ry :3D 002: 3D -39.995854304 Ry :4S 002: 4S -11.267834818 Ry :4PP002: 4P* -8.094074287 Ry :4P 002: 4P -7.380637381 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860691 0.000000 14883.097497 14888.958187 :RTO002: 2 114.714914 0.000000 226135.414393 226250.129307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002422 :DIS : CHARGE DISTANCE ( 0.0005373 for atom 1 spin 1) 0.0003898 :BIG check (qbig,qrms,qtot) 0.179D-03 0.295D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37662 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0002687 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.7683 Expected 0.1580 Next 0.1872 All 0.7561 :INFO : Bounds 0.664D-01 0.200D+00 0.534D+00 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 4.925 RED 0.768 PRED 0.158 NEXT 0.187 :INFO : DMIXM and Projections 0.664D-01 0.187D+00 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.203D-03 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.108D-02 ANGLE= 15.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.097 0.000 0.000 -47.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.097000000 partial forces ------- FeTe.scf0 -------- --------- :ITE753:753. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40823E+00 :EFG001: EFG = -0.33541 *10**21 V / m**2 V20 TOT/SRF= -0.29048 0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16771 0.00000 0.00000 0.16771 0.00000 0.00000 0.00000 0.16771 0.00000 0.00000 0.16771 0.00000 0.00000 0.00000 -0.33541 0.00000 0.00000 -0.33541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.44167 *10**21 V / m**2 V20 TOT/SRF= -7.31070 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22084 0.00000 0.00000 4.22084 0.00000 0.00000 0.00000 4.22084 0.00000 0.00000 4.22084 0.00000 0.00000 0.00000 -8.44167 0.00000 0.00000 -8.44167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.647 0.000 0.000 815.647 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385092E-03 :DEN : DENSITY INTEGRALS = -12809.044703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48970 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48970 -0.73364 v5,v5c,v5x 0.13009 0.64152 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290961 -3.5290961 -3.5218665 -3.5218665 -3.5203730 :EIG00006: -3.5187724 -2.2574121 -2.2573868 -2.2561748 -2.2560855 :EIG00011: -2.2559317 -2.2559317 -2.2556873 -2.2556873 -2.2545796 :EIG00016: -2.2545376 -0.4890831 -0.3860480 0.0059271 0.1519218 :EIG00021: 0.1873341 0.1873341 0.2044414 0.2762774 0.2762774 :EIG00026: 0.2854054 0.3167922 0.3707529 0.3893043 0.3893043 :EIG00031: 0.4144259 0.4577782 0.5913233 0.5913233 0.6901411 :EIG00036: 0.7931691 0.7966482 0.8607534 0.8607534 0.8678946 :EIG00041: 1.1334058 1.1475520 1.1559959 1.3368959 1.3368959 :EIG00046: 1.3717163 1.4053328 1.4336384 1.4336384 1.4612150 :EIG00051: 1.5464870 1.5464870 1.6408820 1.6982959 1.7050422 :EIG00056: 1.7050422 1.7075451 1.7298981 1.7628658 1.8655087 :EIG00061: 1.9272445 1.9272445 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155658 0.210347 2.00000000 :BAN00023: 23 0.181255 0.225062 2.00000000 :BAN00024: 24 0.209395 0.291172 2.00000000 :BAN00025: 25 0.238680 0.291172 2.00000000 :BAN00026: 26 0.239306 0.322070 2.00000000 :BAN00027: 27 0.264489 0.329259 2.00000000 :BAN00028: 28 0.272974 0.370762 1.96173164 :BAN00029: 29 0.314163 0.400323 1.89350136 :BAN00030: 30 0.315088 0.413573 1.81834405 :BAN00031: 31 0.345823 0.471243 0.21106959 :BAN00032: 32 0.346389 0.484651 0.11536065 :BAN00033: 33 0.420376 0.591323 0.00000000 :BAN00034: 34 0.420495 0.591323 0.00000000 :BAN00035: 35 0.678239 0.857393 0.00000000 :BAN00036: 36 0.679578 0.877191 0.00000000 :BAN00037: 37 0.699308 0.914523 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2581 0.0328 2.1658 4.3544 0.0000 1.3534 1.1930 1.3009 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1983 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.182318 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7567 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7421 0.1773 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.506702 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088922369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013978 Ry :2S 001: 2S -59.345684092 Ry :2PP001: 2P* -51.047775886 Ry :2P 001: 2P -50.130364669 Ry :3S 001: 3S -6.017367411 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.686 0.000 0.000 -862.686 :1S 002: 1S -2322.267964883 Ry :2S 002: 2S -355.324203870 Ry :2PP002: 2P* -332.849352595 Ry :2P 002: 2P -312.674412140 Ry :3S 002: 3S -70.068429804 Ry :3PP002: 3P* -60.830571778 Ry :3P 002: 3P -57.070262883 Ry :3DD002: 3D* -40.782133244 Ry :3D 002: 3D -39.995850434 Ry :4S 002: 4S -11.267833873 Ry :4PP002: 4P* -8.094073403 Ry :4P 002: 4P -7.380636560 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860734 0.000000 14883.097617 14888.958351 :RTO002: 2 114.714894 0.000000 226135.413481 226250.128375 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001963 :DIS : CHARGE DISTANCE ( 0.0004310 for atom 1 spin 1) 0.0003137 :BIG check (qbig,qrms,qtot) 0.144D-03 0.237D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37661 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002348 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.8849 Expected 0.1872 Next 0.1794 All 0.8745 :INFO : Bounds 0.759D-01 0.200D+00 0.557D+00 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 4.892 RED 0.885 PRED 0.187 NEXT 0.179 :INFO : DMIXM and Projections 0.759D-01 0.179D+00 :DIRP : |BROYD|= 0.320D-03 |PRATT|= 0.206D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.108D-02 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.039 0.000 0.000 -47.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.039 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.039000000 partial forces ------- FeTe.scf0 -------- --------- :ITE754:754. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.32521 *10**21 V / m**2 V20 TOT/SRF= -0.28164 0.00968 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16261 0.00000 0.00000 0.16261 0.00000 0.00000 0.00000 0.16261 0.00000 0.00000 0.16261 0.00000 0.00000 0.00000 -0.32521 0.00000 0.00000 -0.32521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.44422 *10**21 V / m**2 V20 TOT/SRF= -7.31291 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22211 0.00000 0.00000 4.22211 0.00000 0.00000 0.00000 4.22211 0.00000 0.00000 4.22211 0.00000 0.00000 0.00000 -8.44422 0.00000 0.00000 -8.44422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.645 0.000 0.000 815.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385647E-03 :DEN : DENSITY INTEGRALS = -12809.045459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22335 -0.48971 -0.73363 v5,v5c,v5x 0.13011 0.64154 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71247 -0.70149 v5,v5c,v5x 0.01098 0.71247 -0.70149 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290871 -3.5290871 -3.5218574 -3.5218574 -3.5204154 :EIG00006: -3.5188148 -2.2574081 -2.2573828 -2.2561705 -2.2560812 :EIG00011: -2.2559282 -2.2559282 -2.2556838 -2.2556838 -2.2545765 :EIG00016: -2.2545345 -0.4890837 -0.3860485 0.0059257 0.1519275 :EIG00021: 0.1873196 0.1873196 0.2044480 0.2762682 0.2762682 :EIG00026: 0.2853824 0.3167648 0.3707662 0.3892937 0.3892937 :EIG00031: 0.4144371 0.4577819 0.5913202 0.5913202 0.6901395 :EIG00036: 0.7931743 0.7966400 0.8607545 0.8607545 0.8678873 :EIG00041: 1.1334045 1.1475557 1.1559944 1.3368922 1.3368922 :EIG00046: 1.3717197 1.4053374 1.4336427 1.4336427 1.4612119 :EIG00051: 1.5464885 1.5464885 1.6408860 1.6982941 1.7050434 :EIG00056: 1.7050434 1.7075417 1.7299014 1.7628664 1.8655082 :EIG00061: 1.9272447 1.9272447 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155658 0.210347 2.00000000 :BAN00023: 23 0.181248 0.225062 2.00000000 :BAN00024: 24 0.209392 0.291159 2.00000000 :BAN00025: 25 0.238683 0.291159 2.00000000 :BAN00026: 26 0.239295 0.322044 2.00000000 :BAN00027: 27 0.264487 0.329246 2.00000000 :BAN00028: 28 0.272961 0.370775 1.96173602 :BAN00029: 29 0.314151 0.400314 1.89330604 :BAN00030: 30 0.315084 0.413564 1.81839417 :BAN00031: 31 0.345803 0.471239 0.21119330 :BAN00032: 32 0.346369 0.484647 0.11537046 :BAN00033: 33 0.420366 0.591320 0.00000000 :BAN00034: 34 0.420485 0.591320 0.00000000 :BAN00035: 35 0.678239 0.857393 0.00000000 :BAN00036: 36 0.679577 0.877191 0.00000000 :BAN00037: 37 0.699310 0.914520 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2582 0.0328 2.1658 4.3544 0.0000 1.3536 1.1929 1.3009 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1984 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.196506 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7420 0.1772 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.507966 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089097639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420997362 Ry :2S 001: 2S -59.345674855 Ry :2PP001: 2P* -51.047765409 Ry :2P 001: 2P -50.130354307 Ry :3S 001: 3S -6.017374836 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.633 0.000 0.000 -862.633 :1S 002: 1S -2322.267945795 Ry :2S 002: 2S -355.324188673 Ry :2PP002: 2P* -332.849336591 Ry :2P 002: 2P -312.674396375 Ry :3S 002: 3S -70.068421265 Ry :3PP002: 3P* -60.830562962 Ry :3P 002: 3P -57.070254317 Ry :3DD002: 3D* -40.782123927 Ry :3D 002: 3D -39.995841210 Ry :4S 002: 4S -11.267829792 Ry :4PP002: 4P* -8.094069393 Ry :4P 002: 4P -7.380632637 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860862 0.000000 14883.097255 14888.958117 :RTO002: 2 114.714948 0.000000 226135.411904 226250.126853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001547 :DIS : CHARGE DISTANCE ( 0.0003550 for atom 1 spin 1) 0.0002549 :BIG check (qbig,qrms,qtot) 0.118D-03 0.194D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37660 DISTAN 0.0000766 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002032 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.8614 Expected 0.1794 Next 0.1187 All 0.8654 :INFO : Bounds 0.877D-01 0.200D+00 0.842D+00 0.877D-01 :DIRM : MEMORY 8/8 RESCALE 4.861 RED 0.861 PRED 0.179 NEXT 0.119 :INFO : DMIXM and Projections 0.877D-01 0.119D+00 :DIRP : |BROYD|= 0.981D-03 |PRATT|= 0.203D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.440D-02 |PRATT|= 0.108D-02 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.988 0.000 0.000 -46.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.988000000 partial forces ------- FeTe.scf0 -------- --------- :ITE755:755. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.29470 *10**21 V / m**2 V20 TOT/SRF= -0.25521 0.00971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14735 0.00000 0.00000 0.14735 0.00000 0.00000 0.00000 0.14735 0.00000 0.00000 0.14735 0.00000 0.00000 0.00000 -0.29470 0.00000 0.00000 -0.29470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.45254 *10**21 V / m**2 V20 TOT/SRF= -7.32012 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22627 0.00000 0.00000 4.22627 0.00000 0.00000 0.00000 4.22627 0.00000 0.00000 4.22627 0.00000 0.00000 0.00000 -8.45254 0.00000 0.00000 -8.45254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.185 0.000 0.000 815.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387336E-03 :DEN : DENSITY INTEGRALS = -12809.047566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48973 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48973 -0.73361 v5,v5c,v5x 0.13014 0.64160 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70151 v5,v5c,v5x 0.01099 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290529 -3.5290529 -3.5218230 -3.5218230 -3.5205365 :EIG00006: -3.5189360 -2.2574001 -2.2573747 -2.2561614 -2.2560721 :EIG00011: -2.2559211 -2.2559211 -2.2556767 -2.2556767 -2.2545707 :EIG00016: -2.2545287 -0.4890853 -0.3860503 0.0059222 0.1519503 :EIG00021: 0.1872809 0.1872809 0.2044748 0.2762438 0.2762438 :EIG00026: 0.2853175 0.3166878 0.3708137 0.3892654 0.3892654 :EIG00031: 0.4144776 0.4577912 0.5913109 0.5913109 0.6901364 :EIG00036: 0.7931927 0.7966157 0.8607592 0.8607592 0.8678659 :EIG00041: 1.1334011 1.1475665 1.1559887 1.3368839 1.3368839 :EIG00046: 1.3717270 1.4053496 1.4336534 1.4336534 1.4612040 :EIG00051: 1.5464926 1.5464926 1.6408975 1.6982873 1.7050469 :EIG00056: 1.7050469 1.7075343 1.7299113 1.7628701 1.8655080 :EIG00061: 1.9272457 1.9272457 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155661 0.210348 2.00000000 :BAN00023: 23 0.181230 0.225062 2.00000000 :BAN00024: 24 0.209382 0.291125 2.00000000 :BAN00025: 25 0.238662 0.291125 2.00000000 :BAN00026: 26 0.239268 0.321974 2.00000000 :BAN00027: 27 0.264485 0.329207 2.00000000 :BAN00028: 28 0.272925 0.370823 1.96175859 :BAN00029: 29 0.314122 0.400288 1.89270127 :BAN00030: 30 0.315079 0.413540 1.81854594 :BAN00031: 31 0.345750 0.471226 0.21158523 :BAN00032: 32 0.346317 0.484636 0.11540897 :BAN00033: 33 0.420341 0.591311 0.00000000 :BAN00034: 34 0.420459 0.591311 0.00000000 :BAN00035: 35 0.678237 0.857393 0.00000000 :BAN00036: 36 0.679575 0.877190 0.00000000 :BAN00037: 37 0.699317 0.914515 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2584 0.0328 2.1658 4.3544 0.0000 1.3539 1.1924 1.3006 2.4114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1985 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.239272 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1495 1.7419 0.1772 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.511451 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089519195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420944074 Ry :2S 001: 2S -59.345642613 Ry :2PP001: 2P* -51.047729627 Ry :2P 001: 2P -50.130318852 Ry :3S 001: 3S -6.017390471 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.144 0.000 0.000 -862.144 :1S 002: 1S -2322.267894671 Ry :2S 002: 2S -355.324148828 Ry :2PP002: 2P* -332.849294403 Ry :2P 002: 2P -312.674354883 Ry :3S 002: 3S -70.068400691 Ry :3PP002: 3P* -60.830541590 Ry :3P 002: 3P -57.070233663 Ry :3DD002: 3D* -40.782101102 Ry :3D 002: 3D -39.995818652 Ry :4S 002: 4S -11.267821594 Ry :4PP002: 4P* -8.094061344 Ry :4P 002: 4P -7.380624795 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861191 0.000000 14883.096220 14888.957411 :RTO002: 2 114.715146 0.000000 226135.407268 226250.122414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000552 :DIS : CHARGE DISTANCE ( 0.0002009 for atom 1 spin 1) 0.0001281 :BIG check (qbig,qrms,qtot) 0.670D-04 0.104D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37655 DISTAN 0.0000394 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001095 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.5269 Expected 0.1187 Next 0.1926 All 0.5378 :INFO : Bounds 0.163D+00 0.200D+00 0.519D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 4.843 RED 0.527 PRED 0.119 NEXT 0.193 :INFO : DMIXM and Projections 0.163D+00 0.193D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.194D-03 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.108D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.959 0.000 0.000 -46.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.959000000 partial forces ------- FeTe.scf0 -------- --------- :ITE756:756. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.28969 *10**21 V / m**2 V20 TOT/SRF= -0.25088 0.00972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14485 0.00000 0.00000 0.14485 0.00000 0.00000 0.00000 0.14485 0.00000 0.00000 0.14485 0.00000 0.00000 0.00000 -0.28969 0.00000 0.00000 -0.28969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.45519 *10**21 V / m**2 V20 TOT/SRF= -7.32241 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22760 0.00000 0.00000 4.22760 0.00000 0.00000 0.00000 4.22760 0.00000 0.00000 4.22760 0.00000 0.00000 0.00000 -8.45519 0.00000 0.00000 -8.45519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.454 0.000 0.000 814.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387658E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387658E-03 :DEN : DENSITY INTEGRALS = -12809.047250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64159 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290456 -3.5290456 -3.5218157 -3.5218157 -3.5205569 :EIG00006: -3.5189565 -2.2574032 -2.2573779 -2.2561643 -2.2560750 :EIG00011: -2.2559240 -2.2559240 -2.2556796 -2.2556796 -2.2545736 :EIG00016: -2.2545316 -0.4890852 -0.3860504 0.0059220 0.1519582 :EIG00021: 0.1872769 0.1872769 0.2044833 0.2762411 0.2762411 :EIG00026: 0.2853069 0.3166762 0.3708251 0.3892615 0.3892615 :EIG00031: 0.4144865 0.4577897 0.5913076 0.5913076 0.6901383 :EIG00036: 0.7931981 0.7966109 0.8607611 0.8607611 0.8678626 :EIG00041: 1.1334002 1.1475674 1.1559854 1.3368856 1.3368856 :EIG00046: 1.3717245 1.4053492 1.4336524 1.4336524 1.4612045 :EIG00051: 1.5464918 1.5464918 1.6408989 1.6982839 1.7050471 :EIG00056: 1.7050471 1.7075361 1.7299117 1.7628735 1.8655094 :EIG00061: 1.9272454 1.9272454 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155662 0.210348 2.00000000 :BAN00023: 23 0.181227 0.225063 2.00000000 :BAN00024: 24 0.209379 0.291121 2.00000000 :BAN00025: 25 0.238660 0.291121 2.00000000 :BAN00026: 26 0.239265 0.321964 2.00000000 :BAN00027: 27 0.264489 0.329200 2.00000000 :BAN00028: 28 0.272923 0.370834 1.96176682 :BAN00029: 29 0.314120 0.400285 1.89257960 :BAN00030: 30 0.315081 0.413538 1.81857039 :BAN00031: 31 0.345744 0.471224 0.21166584 :BAN00032: 32 0.346310 0.484634 0.11541736 :BAN00033: 33 0.420337 0.591308 0.00000000 :BAN00034: 34 0.420455 0.591308 0.00000000 :BAN00035: 35 0.678236 0.857392 0.00000000 :BAN00036: 36 0.679574 0.877190 0.00000000 :BAN00037: 37 0.699318 0.914515 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2584 0.0328 2.1658 4.3544 0.0000 1.3539 1.1924 1.3006 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1821 6.1986 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.246863 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1495 1.7419 0.1772 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.511909 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089619009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420946324 Ry :2S 001: 2S -59.345645313 Ry :2PP001: 2P* -51.047732268 Ry :2P 001: 2P -50.130321498 Ry :3S 001: 3S -6.017392593 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.584 0.000 0.000 -861.584 :1S 002: 1S -2322.267894240 Ry :2S 002: 2S -355.324149631 Ry :2PP002: 2P* -332.849294952 Ry :2P 002: 2P -312.674355507 Ry :3S 002: 3S -70.068403513 Ry :3PP002: 3P* -60.830544331 Ry :3P 002: 3P -57.070236470 Ry :3DD002: 3D* -40.782103693 Ry :3D 002: 3D -39.995821268 Ry :4S 002: 4S -11.267824936 Ry :4PP002: 4P* -8.094064618 Ry :4P 002: 4P -7.380628027 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861178 0.000000 14883.096235 14888.957414 :RTO002: 2 114.715162 0.000000 226135.406664 226250.121826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000555 :DIS : CHARGE DISTANCE ( 0.0001827 for atom 1 spin 1) 0.0001191 :BIG check (qbig,qrms,qtot) 0.609D-04 0.955D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0000314 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000888 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.8043 Expected 0.1926 Next 0.0436 All 0.8110 :INFO : Bounds 0.200D+00 0.200D+00 0.229D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.829 RED 0.804 PRED 0.193 NEXT 0.044 :INFO : DMIXM and Projections 0.200D+00 0.436D-01 :DIRP : |BROYD|= 0.762D-03 |PRATT|= 0.189D-03 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.379D-02 |PRATT|= 0.107D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.130 0.000 0.000 -47.130 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.130 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.130000000 partial forces ------- FeTe.scf0 -------- --------- :ITE757:757. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.27083 *10**21 V / m**2 V20 TOT/SRF= -0.23455 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13542 0.00000 0.00000 0.13542 0.00000 0.00000 0.00000 0.13542 0.00000 0.00000 0.13542 0.00000 0.00000 0.00000 -0.27083 0.00000 0.00000 -0.27083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.46376 *10**21 V / m**2 V20 TOT/SRF= -7.32983 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23188 0.00000 0.00000 4.23188 0.00000 0.00000 0.00000 4.23188 0.00000 0.00000 4.23188 0.00000 0.00000 0.00000 -8.46376 0.00000 0.00000 -8.46376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.951 0.000 0.000 812.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388850E-03 :DEN : DENSITY INTEGRALS = -12809.045667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64160 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290423 -3.5290423 -3.5218125 -3.5218125 -3.5206542 :EIG00006: -3.5190539 -2.2574069 -2.2573816 -2.2561673 -2.2560780 :EIG00011: -2.2559266 -2.2559266 -2.2556822 -2.2556822 -2.2545763 :EIG00016: -2.2545343 -0.4890852 -0.3860508 0.0059196 0.1519726 :EIG00021: 0.1872476 0.1872476 0.2044935 0.2762215 0.2762215 :EIG00026: 0.2852533 0.3166152 0.3708445 0.3892352 0.3892352 :EIG00031: 0.4144967 0.4577877 0.5912916 0.5912916 0.6901412 :EIG00036: 0.7932100 0.7965892 0.8607650 0.8607650 0.8678475 :EIG00041: 1.1333943 1.1475704 1.1559750 1.3368857 1.3368857 :EIG00046: 1.3717225 1.4053495 1.4336517 1.4336517 1.4612032 :EIG00051: 1.5464892 1.5464892 1.6409049 1.6982732 1.7050476 :EIG00056: 1.7050476 1.7075362 1.7299108 1.7628829 1.8655125 :EIG00061: 1.9272421 1.9272421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155663 0.210341 2.00000000 :BAN00023: 23 0.181212 0.225061 2.00000000 :BAN00024: 24 0.209364 0.291094 2.00000000 :BAN00025: 25 0.238634 0.291094 2.00000000 :BAN00026: 26 0.239239 0.321908 2.00000000 :BAN00027: 27 0.264486 0.329164 2.00000000 :BAN00028: 28 0.272895 0.370854 1.96177750 :BAN00029: 29 0.314092 0.400262 1.89220010 :BAN00030: 30 0.315069 0.413519 1.81866932 :BAN00031: 31 0.345697 0.471207 0.21192705 :BAN00032: 32 0.346264 0.484617 0.11542603 :BAN00033: 33 0.420305 0.591292 0.00000000 :BAN00034: 34 0.420423 0.591292 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877186 0.00000000 :BAN00037: 37 0.699316 0.914513 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2585 0.0328 2.1658 4.3544 0.0000 1.3541 1.1921 1.3004 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1820 6.1987 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.274831 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1495 1.7419 0.1772 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.514074 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090404690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420982161 Ry :2S 001: 2S -59.345682535 Ry :2PP001: 2P* -51.047769391 Ry :2P 001: 2P -50.130358630 Ry :3S 001: 3S -6.017423811 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.410 0.000 0.000 -860.410 :1S 002: 1S -2322.267885902 Ry :2S 002: 2S -355.324144965 Ry :2PP002: 2P* -332.849289541 Ry :2P 002: 2P -312.674350319 Ry :3S 002: 3S -70.068404845 Ry :3PP002: 3P* -60.830545418 Ry :3P 002: 3P -57.070237766 Ry :3DD002: 3D* -40.782104334 Ry :3D 002: 3D -39.995821989 Ry :4S 002: 4S -11.267828546 Ry :4PP002: 4P* -8.094068102 Ry :4P 002: 4P -7.380631444 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861236 0.000000 14883.096383 14888.957619 :RTO002: 2 114.715080 0.000000 226135.404852 226250.119932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000093 :DIS : CHARGE DISTANCE ( 0.0000093 for atom 2 spin 1) 0.0000091 :BIG check (qbig,qrms,qtot) 0.309D-05 0.646D-05 0.914D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0000046 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000077 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.1209 Expected 0.0436 Next 0.3473 All 0.0894 :INFO : Bounds 0.400D+00 0.200D+00 0.288D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.664 RED 0.121 PRED 0.044 NEXT 0.347 :INFO : DMIXM and Projections 0.200D+00 0.347D+00 :DIRP : |BROYD|= 0.253D-04 |PRATT|= 0.268D-04 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.474D-04 |PRATT|= 0.956D-04 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.459 0.000 0.000 -47.459 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.459 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.459000000 partial forces ------- FeTe.scf0 -------- --------- :ITE758:758. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.27061 *10**21 V / m**2 V20 TOT/SRF= -0.23435 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13530 0.00000 0.00000 0.13530 0.00000 0.00000 0.00000 0.13530 0.00000 0.00000 0.13530 0.00000 0.00000 0.00000 -0.27061 0.00000 0.00000 -0.27061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.46420 *10**21 V / m**2 V20 TOT/SRF= -7.33021 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23210 0.00000 0.00000 4.23210 0.00000 0.00000 0.00000 4.23210 0.00000 0.00000 4.23210 0.00000 0.00000 0.00000 -8.46420 0.00000 0.00000 -8.46420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.133 0.000 0.000 813.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388827E-03 :DEN : DENSITY INTEGRALS = -12809.045637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290410 -3.5290410 -3.5218113 -3.5218113 -3.5206531 :EIG00006: -3.5190529 -2.2574082 -2.2573829 -2.2561686 -2.2560793 :EIG00011: -2.2559278 -2.2559278 -2.2556834 -2.2556834 -2.2545773 :EIG00016: -2.2545353 -0.4890858 -0.3860515 0.0059199 0.1519733 :EIG00021: 0.1872480 0.1872480 0.2044945 0.2762216 0.2762216 :EIG00026: 0.2852540 0.3166159 0.3708457 0.3892357 0.3892357 :EIG00031: 0.4144978 0.4577880 0.5912916 0.5912916 0.6901409 :EIG00036: 0.7932101 0.7965892 0.8607652 0.8607652 0.8678471 :EIG00041: 1.1333945 1.1475707 1.1559752 1.3368857 1.3368857 :EIG00046: 1.3717226 1.4053494 1.4336515 1.4336515 1.4612027 :EIG00051: 1.5464892 1.5464892 1.6409051 1.6982732 1.7050475 :EIG00056: 1.7050475 1.7075360 1.7299109 1.7628830 1.8655127 :EIG00061: 1.9272423 1.9272423 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155663 0.210342 2.00000000 :BAN00023: 23 0.181212 0.225061 2.00000000 :BAN00024: 24 0.209364 0.291095 2.00000000 :BAN00025: 25 0.238635 0.291095 2.00000000 :BAN00026: 26 0.239239 0.321908 2.00000000 :BAN00027: 27 0.264487 0.329165 2.00000000 :BAN00028: 28 0.272895 0.370855 1.96177832 :BAN00029: 29 0.314093 0.400263 1.89219598 :BAN00030: 30 0.315070 0.413519 1.81866944 :BAN00031: 31 0.345698 0.471207 0.21192906 :BAN00032: 32 0.346265 0.484618 0.11542720 :BAN00033: 33 0.420306 0.591292 0.00000000 :BAN00034: 34 0.420424 0.591292 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699316 0.914513 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5202 6.2585 0.0328 2.1658 4.3544 0.0000 1.3541 1.1921 1.3004 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1291 0.4580 0.1820 6.1987 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.274871 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1495 1.7419 0.1772 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.513883 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090405600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7595373612 = 26.1591173184 sum_i Sigma_oo(i)*n(i)/2= 81.8202161604 *n/2= 81.8612110159 :EORB -0.749932260848 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420981761 Ry :2S 001: 2S -59.345681644 Ry :2PP001: 2P* -51.047768574 Ry :2P 001: 2P -50.130357806 Ry :3S 001: 3S -6.017422597 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.547 0.000 0.000 -860.547 :1S 002: 1S -2322.267885693 Ry :2S 002: 2S -355.324145101 Ry :2PP002: 2P* -332.849289603 Ry :2P 002: 2P -312.674350403 Ry :3S 002: 3S -70.068405640 Ry :3PP002: 3P* -60.830546185 Ry :3P 002: 3P -57.070238558 Ry :3DD002: 3D* -40.782105049 Ry :3D 002: 3D -39.995822713 Ry :4S 002: 4S -11.267829768 Ry :4PP002: 4P* -8.094069322 Ry :4P 002: 4P -7.380632666 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861233 0.000000 14883.096398 14888.957631 :RTO002: 2 114.715149 0.000000 226135.404789 226250.119938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000078 for atom 1 spin 1) 0.0000058 :BIG check (qbig,qrms,qtot) 0.261D-05 0.433D-05 0.576D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0000038 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000073 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.8828 Expected 0.3473 Next 0.1326 All 0.9393 :INFO : Bounds 0.213D+00 0.200D+00 0.754D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.563 RED 0.883 PRED 0.347 NEXT 0.133 :INFO : DMIXM and Projections 0.200D+00 0.133D+00 :DIRP : |BROYD|= 0.518D-04 |PRATT|= 0.213D-04 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.893D-04 |PRATT|= 0.897D-04 ANGLE= 94.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.414 0.000 0.000 -47.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.414000000 partial forces ------- FeTe.scf0 -------- --------- :ITE759:759. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.27027 *10**21 V / m**2 V20 TOT/SRF= -0.23406 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13514 0.00000 0.00000 0.13514 0.00000 0.00000 0.00000 0.13514 0.00000 0.00000 0.13514 0.00000 0.00000 0.00000 -0.27027 0.00000 0.00000 -0.27027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46476 *10**21 V / m**2 V20 TOT/SRF= -7.33070 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23238 0.00000 0.00000 4.23238 0.00000 0.00000 0.00000 4.23238 0.00000 0.00000 4.23238 0.00000 0.00000 0.00000 -8.46476 0.00000 0.00000 -8.46476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.550 0.000 0.000 813.550 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388770E-03 :DEN : DENSITY INTEGRALS = -12809.045607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290399 -3.5290399 -3.5218102 -3.5218102 -3.5206512 :EIG00006: -3.5190509 -2.2574099 -2.2573846 -2.2561703 -2.2560810 :EIG00011: -2.2559291 -2.2559291 -2.2556847 -2.2556847 -2.2545785 :EIG00016: -2.2545365 -0.4890867 -0.3860527 0.0059204 0.1519738 :EIG00021: 0.1872484 0.1872484 0.2044953 0.2762216 0.2762216 :EIG00026: 0.2852553 0.3166170 0.3708466 0.3892362 0.3892362 :EIG00031: 0.4144988 0.4577887 0.5912914 0.5912914 0.6901403 :EIG00036: 0.7932099 0.7965894 0.8607655 0.8607655 0.8678464 :EIG00041: 1.1333949 1.1475712 1.1559759 1.3368855 1.3368855 :EIG00046: 1.3717230 1.4053491 1.4336512 1.4336512 1.4612018 :EIG00051: 1.5464894 1.5464894 1.6409055 1.6982732 1.7050474 :EIG00056: 1.7050474 1.7075355 1.7299109 1.7628830 1.8655131 :EIG00061: 1.9272425 1.9272425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181211 0.225060 2.00000000 :BAN00024: 24 0.209365 0.291095 2.00000000 :BAN00025: 25 0.238636 0.291095 2.00000000 :BAN00026: 26 0.239240 0.321910 2.00000000 :BAN00027: 27 0.264488 0.329166 2.00000000 :BAN00028: 28 0.272896 0.370856 1.96177882 :BAN00029: 29 0.314094 0.400263 1.89219572 :BAN00030: 30 0.315071 0.413519 1.81866876 :BAN00031: 31 0.345700 0.471207 0.21192857 :BAN00032: 32 0.346266 0.484618 0.11542814 :BAN00033: 33 0.420307 0.591291 0.00000000 :BAN00034: 34 0.420425 0.591291 0.00000000 :BAN00035: 35 0.678230 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914513 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.361749 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7413 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.368866 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092181440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420982617 Ry :2S 001: 2S -59.345681494 Ry :2PP001: 2P* -51.047768593 Ry :2P 001: 2P -50.130357810 Ry :3S 001: 3S -6.017421191 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.861 0.000 0.000 -860.861 :1S 002: 1S -2322.267884724 Ry :2S 002: 2S -355.324144619 Ry :2PP002: 2P* -332.849289015 Ry :2P 002: 2P -312.674349847 Ry :3S 002: 3S -70.068406157 Ry :3PP002: 3P* -60.830546661 Ry :3P 002: 3P -57.070239075 Ry :3DD002: 3D* -40.782105442 Ry :3D 002: 3D -39.995823121 Ry :4S 002: 4S -11.267831174 Ry :4PP002: 4P* -8.094070747 Ry :4P 002: 4P -7.380634111 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859821 0.000000 14883.096443 14888.956264 :RTO002: 2 114.703110 0.000000 226135.404744 226250.107854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006399 :DIS : CHARGE DISTANCE ( 0.0010558 for atom 1 spin 1) 0.0008479 :BIG check (qbig,qrms,qtot) 0.352D-03 0.617D-03 0.848D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001247 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002062 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 30.7679 Expected 0.1326 Next 0.0138 All 28.3986 :INFO : Bounds 0.100D+00 0.200D+00 0.726D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.681 RED 30.768 PRED 0.133 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.138D-01 :DIRP : |BROYD|= 0.880D-04 |PRATT|= 0.363D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.128D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.311 0.000 0.000 -47.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.311000000 partial forces ------- FeTe.scf0 -------- --------- :ITE760:760. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26845 *10**21 V / m**2 V20 TOT/SRF= -0.23249 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13423 0.00000 0.00000 0.13423 0.00000 0.00000 0.00000 0.13423 0.00000 0.00000 0.13423 0.00000 0.00000 0.00000 -0.26845 0.00000 0.00000 -0.26845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.46477 *10**21 V / m**2 V20 TOT/SRF= -7.33071 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23238 0.00000 0.00000 4.23238 0.00000 0.00000 0.00000 4.23238 0.00000 0.00000 4.23238 0.00000 0.00000 0.00000 -8.46477 0.00000 0.00000 -8.46477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.036 0.000 0.000 813.036 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388954E-03 :DEN : DENSITY INTEGRALS = -12809.045660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290382 -3.5290382 -3.5218085 -3.5218085 -3.5206614 :EIG00006: -3.5190611 -2.2574085 -2.2573831 -2.2561688 -2.2560795 :EIG00011: -2.2559280 -2.2559280 -2.2556836 -2.2556836 -2.2545776 :EIG00016: -2.2545356 -0.4890859 -0.3860517 0.0059198 0.1519757 :EIG00021: 0.1872458 0.1872458 0.2044973 0.2762202 0.2762202 :EIG00026: 0.2852497 0.3166109 0.3708498 0.3892339 0.3892339 :EIG00031: 0.4145013 0.4577882 0.5912906 0.5912906 0.6901410 :EIG00036: 0.7932117 0.7965874 0.8607658 0.8607658 0.8678455 :EIG00041: 1.1333942 1.1475713 1.1559745 1.3368856 1.3368856 :EIG00046: 1.3717225 1.4053497 1.4336517 1.4336517 1.4612024 :EIG00051: 1.5464893 1.5464893 1.6409057 1.6982723 1.7050476 :EIG00056: 1.7050476 1.7075360 1.7299114 1.7628836 1.8655129 :EIG00061: 1.9272423 1.9272423 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181210 0.225061 2.00000000 :BAN00024: 24 0.209364 0.291093 2.00000000 :BAN00025: 25 0.238634 0.291093 2.00000000 :BAN00026: 26 0.239238 0.321904 2.00000000 :BAN00027: 27 0.264488 0.329162 2.00000000 :BAN00028: 28 0.272894 0.370859 1.96178094 :BAN00029: 29 0.314092 0.400261 1.89215020 :BAN00030: 30 0.315070 0.413517 1.81867923 :BAN00031: 31 0.345695 0.471206 0.21195930 :BAN00032: 32 0.346262 0.484617 0.11543034 :BAN00033: 33 0.420304 0.591291 0.00000000 :BAN00034: 34 0.420422 0.591291 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877186 0.00000000 :BAN00037: 37 0.699317 0.914513 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.365099 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7413 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369413 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092207548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980140 Ry :2S 001: 2S -59.345680919 Ry :2PP001: 2P* -51.047767706 Ry :2P 001: 2P -50.130356951 Ry :3S 001: 3S -6.017423433 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.468 0.000 0.000 -860.468 :1S 002: 1S -2322.267883937 Ry :2S 002: 2S -355.324143890 Ry :2PP002: 2P* -332.849288277 Ry :2P 002: 2P -312.674349111 Ry :3S 002: 3S -70.068405371 Ry :3PP002: 3P* -60.830545878 Ry :3P 002: 3P -57.070238285 Ry :3DD002: 3D* -40.782104670 Ry :3D 002: 3D -39.995822347 Ry :4S 002: 4S -11.267830034 Ry :4PP002: 4P* -8.094069587 Ry :4P 002: 4P -7.380632935 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859834 0.000000 14883.096364 14888.956198 :RTO002: 2 114.703018 0.000000 226135.404535 226250.107554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006510 :DIS : CHARGE DISTANCE ( 0.0010734 for atom 1 spin 1) 0.0008622 :BIG check (qbig,qrms,qtot) 0.358D-03 0.628D-03 0.862D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37648 DISTAN 0.0001238 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002099 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.0055 Expected 0.0138 Next 0.0102 All 1.0162 :INFO : Bounds 0.984D-01 0.200D+00 0.980D+01 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 4.549 RED 1.006 PRED 0.014 NEXT 0.010 :INFO : DMIXM and Projections 0.984D-01 0.102D-01 :DIRP : |BROYD|= 0.557D-04 |PRATT|= 0.345D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.915D-04 |PRATT|= 0.127D-02 ANGLE= 80.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.432 0.000 0.000 -47.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.432000000 partial forces ------- FeTe.scf0 -------- --------- :ITE761:761. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26798 *10**21 V / m**2 V20 TOT/SRF= -0.23208 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 -0.26798 0.00000 0.00000 -0.26798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46545 *10**21 V / m**2 V20 TOT/SRF= -7.33129 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23272 0.00000 0.00000 4.23272 0.00000 0.00000 0.00000 4.23272 0.00000 0.00000 4.23272 0.00000 0.00000 0.00000 -8.46545 0.00000 0.00000 -8.46545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.457 0.000 0.000 813.457 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388901E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388901E-03 :DEN : DENSITY INTEGRALS = -12809.045689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290380 -3.5290380 -3.5218082 -3.5218082 -3.5206609 :EIG00006: -3.5190606 -2.2574094 -2.2573840 -2.2561697 -2.2560804 :EIG00011: -2.2559286 -2.2559286 -2.2556842 -2.2556842 -2.2545781 :EIG00016: -2.2545361 -0.4890866 -0.3860527 0.0059202 0.1519756 :EIG00021: 0.1872454 0.1872454 0.2044971 0.2762197 0.2762197 :EIG00026: 0.2852500 0.3166109 0.3708498 0.3892338 0.3892338 :EIG00031: 0.4145013 0.4577892 0.5912904 0.5912904 0.6901403 :EIG00036: 0.7932114 0.7965874 0.8607659 0.8607659 0.8678447 :EIG00041: 1.1333945 1.1475718 1.1559752 1.3368851 1.3368851 :EIG00046: 1.3717234 1.4053498 1.4336517 1.4336517 1.4612014 :EIG00051: 1.5464896 1.5464896 1.6409063 1.6982725 1.7050476 :EIG00056: 1.7050476 1.7075352 1.7299115 1.7628836 1.8655132 :EIG00061: 1.9272425 1.9272425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181210 0.225060 2.00000000 :BAN00024: 24 0.209364 0.291092 2.00000000 :BAN00025: 25 0.238634 0.291092 2.00000000 :BAN00026: 26 0.239238 0.321904 2.00000000 :BAN00027: 27 0.264487 0.329162 2.00000000 :BAN00028: 28 0.272893 0.370859 1.96178051 :BAN00029: 29 0.314092 0.400261 1.89215063 :BAN00030: 30 0.315070 0.413517 1.81868008 :BAN00031: 31 0.345695 0.471206 0.21195832 :BAN00032: 32 0.346262 0.484617 0.11543045 :BAN00033: 33 0.420305 0.591290 0.00000000 :BAN00034: 34 0.420423 0.591290 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914512 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.365034 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7412 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369111 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092223458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980795 Ry :2S 001: 2S -59.345680932 Ry :2PP001: 2P* -51.047767828 Ry :2P 001: 2P -50.130357064 Ry :3S 001: 3S -6.017423054 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.782 0.000 0.000 -860.782 :1S 002: 1S -2322.267881665 Ry :2S 002: 2S -355.324142219 Ry :2PP002: 2P* -332.849286480 Ry :2P 002: 2P -312.674347352 Ry :3S 002: 3S -70.068404868 Ry :3PP002: 3P* -60.830545325 Ry :3P 002: 3P -57.070237781 Ry :3DD002: 3D* -40.782104023 Ry :3D 002: 3D -39.995821717 Ry :4S 002: 4S -11.267830588 Ry :4PP002: 4P* -8.094070169 Ry :4P 002: 4P -7.380633544 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859840 0.000000 14883.096391 14888.956232 :RTO002: 2 114.703106 0.000000 226135.404454 226250.107560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006475 :DIS : CHARGE DISTANCE ( 0.0010709 for atom 1 spin 1) 0.0008592 :BIG check (qbig,qrms,qtot) 0.357D-03 0.626D-03 0.859D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001250 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002092 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 1.0029 Expected 0.0102 Next 0.0092 All 0.9973 :INFO : Bounds 0.987D-01 0.200D+00 0.108D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 4.429 RED 1.003 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.987D-01 0.924D-02 :DIRP : |BROYD|= 0.254D-04 |PRATT|= 0.340D-03 ANGLE= 126.8 DEGREES :DIRB : |BROYD|= 0.452D-04 |PRATT|= 0.127D-02 ANGLE= 101.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.325 0.000 0.000 -47.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.325000000 partial forces ------- FeTe.scf0 -------- --------- :ITE762:762. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26792 *10**21 V / m**2 V20 TOT/SRF= -0.23202 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13396 0.00000 0.00000 0.13396 0.00000 0.00000 0.00000 0.13396 0.00000 0.00000 0.13396 0.00000 0.00000 0.00000 -0.26792 0.00000 0.00000 -0.26792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46532 *10**21 V / m**2 V20 TOT/SRF= -7.33118 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23266 0.00000 0.00000 4.23266 0.00000 0.00000 0.00000 4.23266 0.00000 0.00000 4.23266 0.00000 0.00000 0.00000 -8.46532 0.00000 0.00000 -8.46532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.464 0.000 0.000 813.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388889E-03 :DEN : DENSITY INTEGRALS = -12809.045804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290386 -3.5290386 -3.5218088 -3.5218088 -3.5206607 :EIG00006: -3.5190604 -2.2574081 -2.2573828 -2.2561684 -2.2560791 :EIG00011: -2.2559273 -2.2559273 -2.2556829 -2.2556829 -2.2545767 :EIG00016: -2.2545347 -0.4890863 -0.3860522 0.0059203 0.1519752 :EIG00021: 0.1872453 0.1872453 0.2044964 0.2762198 0.2762198 :EIG00026: 0.2852501 0.3166109 0.3708491 0.3892338 0.3892338 :EIG00031: 0.4145006 0.4577894 0.5912907 0.5912907 0.6901405 :EIG00036: 0.7932113 0.7965875 0.8607658 0.8607658 0.8678447 :EIG00041: 1.1333946 1.1475717 1.1559754 1.3368849 1.3368849 :EIG00046: 1.3717239 1.4053499 1.4336519 1.4336519 1.4612015 :EIG00051: 1.5464897 1.5464897 1.6409064 1.6982728 1.7050476 :EIG00056: 1.7050476 1.7075351 1.7299114 1.7628837 1.8655134 :EIG00061: 1.9272423 1.9272423 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181210 0.225060 2.00000000 :BAN00024: 24 0.209364 0.291092 2.00000000 :BAN00025: 25 0.238633 0.291092 2.00000000 :BAN00026: 26 0.239238 0.321904 2.00000000 :BAN00027: 27 0.264487 0.329163 2.00000000 :BAN00028: 28 0.272893 0.370858 1.96177981 :BAN00029: 29 0.314092 0.400261 1.89215486 :BAN00030: 30 0.315070 0.413517 1.81868009 :BAN00031: 31 0.345695 0.471206 0.21195551 :BAN00032: 32 0.346261 0.484617 0.11542973 :BAN00033: 33 0.420304 0.591291 0.00000000 :BAN00034: 34 0.420423 0.591291 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914512 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.364829 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7412 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369096 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092203380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980099 Ry :2S 001: 2S -59.345680662 Ry :2PP001: 2P* -51.047767508 Ry :2P 001: 2P -50.130356749 Ry :3S 001: 3S -6.017423386 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.788 0.000 0.000 -860.788 :1S 002: 1S -2322.267881027 Ry :2S 002: 2S -355.324141318 Ry :2PP002: 2P* -332.849285638 Ry :2P 002: 2P -312.674346493 Ry :3S 002: 3S -70.068403497 Ry :3PP002: 3P* -60.830543973 Ry :3P 002: 3P -57.070236414 Ry :3DD002: 3D* -40.782102706 Ry :3D 002: 3D -39.995820395 Ry :4S 002: 4S -11.267829154 Ry :4PP002: 4P* -8.094068757 Ry :4P 002: 4P -7.380632146 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859847 0.000000 14883.096381 14888.956228 :RTO002: 2 114.703059 0.000000 226135.404562 226250.107621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006514 :DIS : CHARGE DISTANCE ( 0.0010740 for atom 1 spin 1) 0.0008627 :BIG check (qbig,qrms,qtot) 0.358D-03 0.628D-03 0.863D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001257 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002096 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0039 Expected 0.0092 Next 0.0094 All 1.0022 :INFO : Bounds 0.984D-01 0.200D+00 0.106D+02 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 4.322 RED 1.004 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.984D-01 0.941D-02 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.333D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.305D-04 |PRATT|= 0.127D-02 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.324 0.000 0.000 -47.324 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.324000000 partial forces ------- FeTe.scf0 -------- --------- :ITE763:763. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26799 *10**21 V / m**2 V20 TOT/SRF= -0.23208 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 0.13399 0.00000 0.00000 0.13399 0.00000 0.00000 0.00000 -0.26799 0.00000 0.00000 -0.26799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46545 *10**21 V / m**2 V20 TOT/SRF= -7.33130 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23273 0.00000 0.00000 4.23273 0.00000 0.00000 0.00000 4.23273 0.00000 0.00000 4.23273 0.00000 0.00000 0.00000 -8.46545 0.00000 0.00000 -8.46545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.492 0.000 0.000 813.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388890E-03 :DEN : DENSITY INTEGRALS = -12809.045734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290381 -3.5290381 -3.5218084 -3.5218084 -3.5206605 :EIG00006: -3.5190603 -2.2574090 -2.2573837 -2.2561694 -2.2560801 :EIG00011: -2.2559282 -2.2559282 -2.2556838 -2.2556838 -2.2545777 :EIG00016: -2.2545357 -0.4890866 -0.3860526 0.0059202 0.1519754 :EIG00021: 0.1872454 0.1872454 0.2044969 0.2762198 0.2762198 :EIG00026: 0.2852502 0.3166111 0.3708496 0.3892339 0.3892339 :EIG00031: 0.4145011 0.4577893 0.5912905 0.5912905 0.6901403 :EIG00036: 0.7932113 0.7965875 0.8607659 0.8607659 0.8678447 :EIG00041: 1.1333946 1.1475718 1.1559754 1.3368850 1.3368850 :EIG00046: 1.3717236 1.4053498 1.4336518 1.4336518 1.4612014 :EIG00051: 1.5464896 1.5464896 1.6409064 1.6982727 1.7050476 :EIG00056: 1.7050476 1.7075351 1.7299115 1.7628836 1.8655133 :EIG00061: 1.9272425 1.9272425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181210 0.225060 2.00000000 :BAN00024: 24 0.209364 0.291092 2.00000000 :BAN00025: 25 0.238634 0.291092 2.00000000 :BAN00026: 26 0.239238 0.321904 2.00000000 :BAN00027: 27 0.264487 0.329163 2.00000000 :BAN00028: 28 0.272893 0.370859 1.96178025 :BAN00029: 29 0.314092 0.400261 1.89215284 :BAN00030: 30 0.315070 0.413517 1.81867994 :BAN00031: 31 0.345695 0.471206 0.21195676 :BAN00032: 32 0.346262 0.484617 0.11543022 :BAN00033: 33 0.420305 0.591291 0.00000000 :BAN00034: 34 0.420423 0.591291 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914512 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.364897 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7412 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369079 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092216477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980563 Ry :2S 001: 2S -59.345680758 Ry :2PP001: 2P* -51.047767650 Ry :2P 001: 2P -50.130356886 Ry :3S 001: 3S -6.017423041 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.808 0.000 0.000 -860.808 :1S 002: 1S -2322.267881200 Ry :2S 002: 2S -355.324141739 Ry :2PP002: 2P* -332.849286004 Ry :2P 002: 2P -312.674346874 Ry :3S 002: 3S -70.068404370 Ry :3PP002: 3P* -60.830544828 Ry :3P 002: 3P -57.070237284 Ry :3DD002: 3D* -40.782103526 Ry :3D 002: 3D -39.995821221 Ry :4S 002: 4S -11.267830183 Ry :4PP002: 4P* -8.094069774 Ry :4P 002: 4P -7.380633156 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859843 0.000000 14883.096392 14888.956234 :RTO002: 2 114.703099 0.000000 226135.404482 226250.107581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006482 :DIS : CHARGE DISTANCE ( 0.0010712 for atom 1 spin 1) 0.0008597 :BIG check (qbig,qrms,qtot) 0.357D-03 0.626D-03 0.860D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001253 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002091 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9971 Expected 0.0094 Next 0.0040 All 0.9977 :INFO : Bounds 0.987D-01 0.200D+00 0.250D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 4.221 RED 0.997 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.987D-01 0.399D-02 :DIRP : |BROYD|= 0.629D-04 |PRATT|= 0.325D-03 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.127D-02 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074182 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.316 0.000 0.000 -47.316 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.316 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.316000000 partial forces ------- FeTe.scf0 -------- --------- :ITE764:764. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26619 *10**21 V / m**2 V20 TOT/SRF= -0.23053 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13309 0.00000 0.00000 0.13309 0.00000 0.00000 0.00000 0.13309 0.00000 0.00000 0.13309 0.00000 0.00000 0.00000 -0.26619 0.00000 0.00000 -0.26619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46576 *10**21 V / m**2 V20 TOT/SRF= -7.33156 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23288 0.00000 0.00000 4.23288 0.00000 0.00000 0.00000 4.23288 0.00000 0.00000 4.23288 0.00000 0.00000 0.00000 -8.46576 0.00000 0.00000 -8.46576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.730 0.000 0.000 813.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388913E-03 :DEN : DENSITY INTEGRALS = -12809.045601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290395 -3.5290395 -3.5218097 -3.5218097 -3.5206668 :EIG00006: -3.5190665 -2.2574083 -2.2573830 -2.2561686 -2.2560793 :EIG00011: -2.2559273 -2.2559273 -2.2556829 -2.2556829 -2.2545766 :EIG00016: -2.2545346 -0.4890868 -0.3860529 0.0059201 0.1519747 :EIG00021: 0.1872425 0.1872425 0.2044958 0.2762178 0.2762178 :EIG00026: 0.2852467 0.3166067 0.3708487 0.3892315 0.3892315 :EIG00031: 0.4145004 0.4577902 0.5912896 0.5912896 0.6901396 :EIG00036: 0.7932107 0.7965864 0.8607656 0.8607656 0.8678432 :EIG00041: 1.1333942 1.1475719 1.1559760 1.3368839 1.3368839 :EIG00046: 1.3717251 1.4053501 1.4336521 1.4336521 1.4612004 :EIG00051: 1.5464898 1.5464898 1.6409066 1.6982728 1.7050474 :EIG00056: 1.7050474 1.7075335 1.7299114 1.7628832 1.8655131 :EIG00061: 1.9272421 1.9272421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181208 0.225059 2.00000000 :BAN00024: 24 0.209364 0.291090 2.00000000 :BAN00025: 25 0.238631 0.291090 2.00000000 :BAN00026: 26 0.239235 0.321900 2.00000000 :BAN00027: 27 0.264485 0.329161 2.00000000 :BAN00028: 28 0.272890 0.370858 1.96177892 :BAN00029: 29 0.314089 0.400259 1.89214077 :BAN00030: 30 0.315068 0.413515 1.81868476 :BAN00031: 31 0.345691 0.471205 0.21196628 :BAN00032: 32 0.346258 0.484616 0.11542927 :BAN00033: 33 0.420302 0.591290 0.00000000 :BAN00034: 34 0.420421 0.591290 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679566 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914512 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.366325 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7412 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369049 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092278706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420981604 Ry :2S 001: 2S -59.345682919 Ry :2PP001: 2P* -51.047769690 Ry :2P 001: 2P -50.130358937 Ry :3S 001: 3S -6.017426053 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.992 0.000 0.000 -860.992 :1S 002: 1S -2322.267883509 Ry :2S 002: 2S -355.324143252 Ry :2PP002: 2P* -332.849287692 Ry :2P 002: 2P -312.674348512 Ry :3S 002: 3S -70.068404407 Ry :3PP002: 3P* -60.830544926 Ry :3P 002: 3P -57.070237328 Ry :3DD002: 3D* -40.782103739 Ry :3D 002: 3D -39.995821413 Ry :4S 002: 4S -11.267829301 Ry :4PP002: 4P* -8.094068885 Ry :4P 002: 4P -7.380632255 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859863 0.000000 14883.096312 14888.956176 :RTO002: 2 114.703095 0.000000 226135.404570 226250.107665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252434 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006583 :DIS : CHARGE DISTANCE ( 0.0010860 for atom 1 spin 1) 0.0008721 :BIG check (qbig,qrms,qtot) 0.362D-03 0.635D-03 0.872D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001273 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002130 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 1.0174 Expected 0.0040 Next 0.0050 All 1.0185 :INFO : Bounds 0.969D-01 0.200D+00 0.202D+02 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 1.017 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.969D-01 0.495D-02 :DIRP : |BROYD|= 0.466D-05 |PRATT|= 0.316D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.200D-04 |PRATT|= 0.126D-02 ANGLE= 122.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.262 0.000 0.000 -47.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.262000000 partial forces ------- FeTe.scf0 -------- --------- :ITE765:765. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40816E+00 :EFG001: EFG = -0.26607 *10**21 V / m**2 V20 TOT/SRF= -0.23042 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13303 0.00000 0.00000 0.13303 0.00000 0.00000 0.00000 0.13303 0.00000 0.00000 0.13303 0.00000 0.00000 0.00000 -0.26607 0.00000 0.00000 -0.26607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.46607 *10**21 V / m**2 V20 TOT/SRF= -7.33183 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23303 0.00000 0.00000 4.23303 0.00000 0.00000 0.00000 4.23303 0.00000 0.00000 4.23303 0.00000 0.00000 0.00000 -8.46607 0.00000 0.00000 -8.46607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.758 0.000 0.000 813.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388906E-03 :DEN : DENSITY INTEGRALS = -12809.045630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64162 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73361 v5,v5c,v5x 0.13015 0.64162 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290403 -3.5290403 -3.5218105 -3.5218105 -3.5206682 :EIG00006: -3.5190679 -2.2574078 -2.2573825 -2.2561682 -2.2560789 :EIG00011: -2.2559269 -2.2559269 -2.2556825 -2.2556825 -2.2545761 :EIG00016: -2.2545341 -0.4890869 -0.3860528 0.0059199 0.1519739 :EIG00021: 0.1872417 0.1872417 0.2044948 0.2762173 0.2762173 :EIG00026: 0.2852458 0.3166056 0.3708479 0.3892309 0.3892309 :EIG00031: 0.4144996 0.4577905 0.5912896 0.5912896 0.6901393 :EIG00036: 0.7932105 0.7965862 0.8607653 0.8607653 0.8678431 :EIG00041: 1.1333941 1.1475719 1.1559761 1.3368835 1.3368835 :EIG00046: 1.3717255 1.4053504 1.4336524 1.4336524 1.4612003 :EIG00051: 1.5464899 1.5464899 1.6409068 1.6982731 1.7050475 :EIG00056: 1.7050475 1.7075331 1.7299114 1.7628830 1.8655129 :EIG00061: 1.9272420 1.9272420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155664 0.210342 2.00000000 :BAN00023: 23 0.181208 0.225059 2.00000000 :BAN00024: 24 0.209363 0.291089 2.00000000 :BAN00025: 25 0.238630 0.291089 2.00000000 :BAN00026: 26 0.239235 0.321899 2.00000000 :BAN00027: 27 0.264484 0.329160 2.00000000 :BAN00028: 28 0.272889 0.370857 1.96177806 :BAN00029: 29 0.314088 0.400258 1.89214161 :BAN00030: 30 0.315067 0.413514 1.81868591 :BAN00031: 31 0.345690 0.471205 0.21196581 :BAN00032: 32 0.346257 0.484616 0.11542860 :BAN00033: 33 0.420302 0.591290 0.00000000 :BAN00034: 34 0.420420 0.591290 0.00000000 :BAN00035: 35 0.678228 0.857388 0.00000000 :BAN00036: 36 0.679566 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914511 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.366520 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7412 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.369106 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092296955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420981386 Ry :2S 001: 2S -59.345683050 Ry :2PP001: 2P* -51.047769763 Ry :2P 001: 2P -50.130359015 Ry :3S 001: 3S -6.017427003 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.011 0.000 0.000 -861.011 :1S 002: 1S -2322.267882505 Ry :2S 002: 2S -355.324142380 Ry :2PP002: 2P* -332.849286793 Ry :2P 002: 2P -312.674347621 Ry :3S 002: 3S -70.068403753 Ry :3PP002: 3P* -60.830544263 Ry :3P 002: 3P -57.070236673 Ry :3DD002: 3D* -40.782103060 Ry :3D 002: 3D -39.995820737 Ry :4S 002: 4S -11.267828812 Ry :4PP002: 4P* -8.094068401 Ry :4P 002: 4P -7.380631776 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859874 0.000000 14883.096293 14888.956167 :RTO002: 2 114.703096 0.000000 226135.404528 226250.107624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006622 :DIS : CHARGE DISTANCE ( 0.0010921 for atom 1 spin 1) 0.0008772 :BIG check (qbig,qrms,qtot) 0.364D-03 0.639D-03 0.877D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37650 DISTAN 0.0001278 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002140 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 1.0041 Expected 0.0050 Next 0.0024 All 1.0046 :INFO : Bounds 0.964D-01 0.200D+00 0.425D+02 0.964D-01 :DIRM : MEMORY 8/8 RESCALE 4.025 RED 1.004 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.964D-01 0.235D-02 :DIRP : |BROYD|= 0.562D-04 |PRATT|= 0.309D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.126D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.253 0.000 0.000 -47.253 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.253 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.253000000 partial forces ------- FeTe.scf0 -------- --------- :ITE766:766. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40817E+00 :EFG001: EFG = -0.26789 *10**21 V / m**2 V20 TOT/SRF= -0.23200 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13395 0.00000 0.00000 0.13395 0.00000 0.00000 0.00000 0.13395 0.00000 0.00000 0.13395 0.00000 0.00000 0.00000 -0.26789 0.00000 0.00000 -0.26789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46395 *10**21 V / m**2 V20 TOT/SRF= -7.33000 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23198 0.00000 0.00000 4.23198 0.00000 0.00000 0.00000 4.23198 0.00000 0.00000 4.23198 0.00000 0.00000 0.00000 -8.46395 0.00000 0.00000 -8.46395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.429 0.000 0.000 813.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440193E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440193E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388946E-03 :DEN : DENSITY INTEGRALS = -12809.045554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48971 -0.73361 v5,v5c,v5x 0.13014 0.64161 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290366 -3.5290366 -3.5218069 -3.5218069 -3.5206580 :EIG00006: -3.5190578 -2.2574101 -2.2573848 -2.2561704 -2.2560811 :EIG00011: -2.2559293 -2.2559293 -2.2556849 -2.2556849 -2.2545786 :EIG00016: -2.2545366 -0.4890864 -0.3860526 0.0059210 0.1519776 :EIG00021: 0.1872474 0.1872474 0.2044993 0.2762209 0.2762209 :EIG00026: 0.2852518 0.3166131 0.3708515 0.3892351 0.3892351 :EIG00031: 0.4145029 0.4577885 0.5912903 0.5912903 0.6901411 :EIG00036: 0.7932119 0.7965877 0.8607667 0.8607667 0.8678446 :EIG00041: 1.1333945 1.1475714 1.1559750 1.3368861 1.3368861 :EIG00046: 1.3717227 1.4053487 1.4336506 1.4336506 1.4612019 :EIG00051: 1.5464894 1.5464894 1.6409055 1.6982719 1.7050472 :EIG00056: 1.7050472 1.7075362 1.7299113 1.7628842 1.8655140 :EIG00061: 1.9272425 1.9272425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155665 0.210343 2.00000000 :BAN00023: 23 0.181211 0.225060 2.00000000 :BAN00024: 24 0.209364 0.291094 2.00000000 :BAN00025: 25 0.238636 0.291094 2.00000000 :BAN00026: 26 0.239240 0.321906 2.00000000 :BAN00027: 27 0.264490 0.329163 2.00000000 :BAN00028: 28 0.272896 0.370861 1.96178241 :BAN00029: 29 0.314095 0.400262 1.89214851 :BAN00030: 30 0.315073 0.413518 1.81867727 :BAN00031: 31 0.345698 0.471207 0.21196026 :BAN00032: 32 0.346264 0.484618 0.11543155 :BAN00033: 33 0.420306 0.591290 0.00000000 :BAN00034: 34 0.420424 0.591290 0.00000000 :BAN00035: 35 0.678229 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914513 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.364593 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7413 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.368906 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092179138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420982925 Ry :2S 001: 2S -59.345682210 Ry :2PP001: 2P* -51.047769278 Ry :2P 001: 2P -50.130358498 Ry :3S 001: 3S -6.017421369 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.769 0.000 0.000 -860.769 :1S 002: 1S -2322.267885941 Ry :2S 002: 2S -355.324145578 Ry :2PP002: 2P* -332.849290032 Ry :2P 002: 2P -312.674350847 Ry :3S 002: 3S -70.068406624 Ry :3PP002: 3P* -60.830547148 Ry :3P 002: 3P -57.070239544 Ry :3DD002: 3D* -40.782105967 Ry :3D 002: 3D -39.995823640 Ry :4S 002: 4S -11.267831325 Ry :4PP002: 4P* -8.094070893 Ry :4P 002: 4P -7.380634251 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859811 0.000000 14883.096441 14888.956252 :RTO002: 2 114.703070 0.000000 226135.404684 226250.107754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006395 :DIS : CHARGE DISTANCE ( 0.0010568 for atom 1 spin 1) 0.0008481 :BIG check (qbig,qrms,qtot) 0.352D-03 0.618D-03 0.848D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0001242 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002073 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9703 Expected 0.0024 Next 0.0037 All 0.9689 :INFO : Bounds 0.995D-01 0.200D+00 0.271D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 0.970 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.995D-01 0.369D-02 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.309D-03 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.920D-04 |PRATT|= 0.126D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.340 0.000 0.000 -47.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.340000000 partial forces ------- FeTe.scf0 -------- --------- :ITE767:767. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40818E+00 :EFG001: EFG = -0.26864 *10**21 V / m**2 V20 TOT/SRF= -0.23265 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13432 0.00000 0.00000 0.13432 0.00000 0.00000 0.00000 0.13432 0.00000 0.00000 0.13432 0.00000 0.00000 0.00000 -0.26864 0.00000 0.00000 -0.26864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.46279 *10**21 V / m**2 V20 TOT/SRF= -7.32899 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23139 0.00000 0.00000 4.23139 0.00000 0.00000 0.00000 4.23139 0.00000 0.00000 4.23139 0.00000 0.00000 0.00000 -8.46279 0.00000 0.00000 -8.46279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.379 0.000 0.000 813.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388975E-03 :DEN : DENSITY INTEGRALS = -12809.045495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48971 -0.73361 v5,v5c,v5x 0.13013 0.64160 -0.51147 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70152 v5,v5c,v5x 0.01099 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290352 -3.5290352 -3.5218055 -3.5218055 -3.5206536 :EIG00006: -3.5190534 -2.2574114 -2.2573861 -2.2561717 -2.2560824 :EIG00011: -2.2559306 -2.2559306 -2.2556862 -2.2556862 -2.2545801 :EIG00016: -2.2545381 -0.4890865 -0.3860528 0.0059216 0.1519790 :EIG00021: 0.1872496 0.1872496 0.2045010 0.2762223 0.2762223 :EIG00026: 0.2852543 0.3166162 0.3708529 0.3892368 0.3892368 :EIG00031: 0.4145041 0.4577878 0.5912905 0.5912905 0.6901416 :EIG00036: 0.7932122 0.7965883 0.8607673 0.8607673 0.8678451 :EIG00041: 1.1333947 1.1475713 1.1559746 1.3368871 1.3368871 :EIG00046: 1.3717216 1.4053480 1.4336498 1.4336498 1.4612023 :EIG00051: 1.5464892 1.5464892 1.6409049 1.6982714 1.7050470 :EIG00056: 1.7050470 1.7075373 1.7299112 1.7628846 1.8655145 :EIG00061: 1.9272427 1.9272427 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155666 0.210343 2.00000000 :BAN00023: 23 0.181212 0.225061 2.00000000 :BAN00024: 24 0.209365 0.291096 2.00000000 :BAN00025: 25 0.238638 0.291096 2.00000000 :BAN00026: 26 0.239243 0.321909 2.00000000 :BAN00027: 27 0.264492 0.329165 2.00000000 :BAN00028: 28 0.272898 0.370862 1.96178406 :BAN00029: 29 0.314097 0.400264 1.89215257 :BAN00030: 30 0.315075 0.413520 1.81867360 :BAN00031: 31 0.345701 0.471208 0.21195710 :BAN00032: 32 0.346267 0.484618 0.11543266 :BAN00033: 33 0.420308 0.591290 0.00000000 :BAN00034: 34 0.420426 0.591290 0.00000000 :BAN00035: 35 0.678230 0.857388 0.00000000 :BAN00036: 36 0.679567 0.877187 0.00000000 :BAN00037: 37 0.699317 0.914514 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2604 0.0328 2.1656 4.3544 0.0000 1.3542 1.1918 1.2994 2.4151 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1816 6.2006 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.363712 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6052 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7413 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.368792 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092140258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420984114 Ry :2S 001: 2S -59.345682176 Ry :2PP001: 2P* -51.047769426 Ry :2P 001: 2P -50.130358629 Ry :3S 001: 3S -6.017419048 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.732 0.000 0.000 -860.732 :1S 002: 1S -2322.267887116 Ry :2S 002: 2S -355.324146815 Ry :2PP002: 2P* -332.849291253 Ry :2P 002: 2P -312.674352072 Ry :3S 002: 3S -70.068408017 Ry :3PP002: 3P* -60.830548534 Ry :3P 002: 3P -57.070240936 Ry :3DD002: 3D* -40.782107341 Ry :3D 002: 3D -39.995825015 Ry :4S 002: 4S -11.267832742 Ry :4PP002: 4P* -8.094072300 Ry :4P 002: 4P -7.380635651 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859785 0.000000 14883.096507 14888.956292 :RTO002: 2 114.703082 0.000000 226135.404708 226250.107790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006291 :DIS : CHARGE DISTANCE ( 0.0010415 for atom 1 spin 1) 0.0008353 :BIG check (qbig,qrms,qtot) 0.347D-03 0.608D-03 0.835D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37648 DISTAN 0.0001226 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002043 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9863 Expected 0.0037 Next 0.1353 All 0.9855 :INFO : Bounds 0.101D+00 0.200D+00 0.739D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.990 RED 0.986 PRED 0.004 NEXT 0.135 :INFO : DMIXM and Projections 0.101D+00 0.135D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.307D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.590D-02 |PRATT|= 0.126D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.353 0.000 0.000 -47.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.353000000 partial forces ------- FeTe.scf0 -------- --------- :ITE768:768. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.31958 *10**21 V / m**2 V20 TOT/SRF= -0.27677 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15979 0.00000 0.00000 0.15979 0.00000 0.00000 0.00000 0.15979 0.00000 0.00000 0.15979 0.00000 0.00000 0.00000 -0.31958 0.00000 0.00000 -0.31958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.38387 *10**21 V / m**2 V20 TOT/SRF= -7.26065 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19194 0.00000 0.00000 4.19194 0.00000 0.00000 0.00000 4.19194 0.00000 0.00000 4.19194 0.00000 0.00000 0.00000 -8.38387 0.00000 0.00000 -8.38387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.547 0.000 0.000 807.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391024E-03 :DEN : DENSITY INTEGRALS = -12809.043388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22309 -0.48949 -0.73360 v5,v5c,v5x 0.12991 0.64132 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289300 -3.5289300 -3.5217003 -3.5217003 -3.5203523 :EIG00006: -3.5187518 -2.2574855 -2.2574602 -2.2562451 -2.2561559 :EIG00011: -2.2560104 -2.2560104 -2.2557660 -2.2557660 -2.2546641 :EIG00016: -2.2546221 -0.4890831 -0.3860570 0.0059567 0.1520789 :EIG00021: 0.1874089 0.1874089 0.2046245 0.2763234 0.2763234 :EIG00026: 0.2854297 0.3168317 0.3709553 0.3893582 0.3893582 :EIG00031: 0.4145959 0.4577364 0.5913111 0.5913111 0.6901818 :EIG00036: 0.7932446 0.7966326 0.8608072 0.8608072 0.8678841 :EIG00041: 1.1334078 1.1475612 1.1559477 1.3369554 1.3369554 :EIG00046: 1.3716456 1.4053009 1.4335993 1.4335993 1.4612391 :EIG00051: 1.5464778 1.5464778 1.6408662 1.6982391 1.7050376 :EIG00056: 1.7050376 1.7076168 1.7299100 1.7629099 1.8655450 :EIG00061: 1.9272600 1.9272600 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155711 0.210373 2.00000000 :BAN00023: 23 0.181284 0.225085 2.00000000 :BAN00024: 24 0.209399 0.291240 2.00000000 :BAN00025: 25 0.238805 0.291240 2.00000000 :BAN00026: 26 0.239407 0.322128 2.00000000 :BAN00027: 27 0.264647 0.329267 2.00000000 :BAN00028: 28 0.273079 0.370965 1.96190432 :BAN00029: 29 0.314287 0.400377 1.89238605 :BAN00030: 30 0.315240 0.413633 1.81842543 :BAN00031: 31 0.345919 0.471270 0.21176631 :BAN00032: 32 0.346484 0.484667 0.11551790 :BAN00033: 33 0.420435 0.591311 0.00000000 :BAN00034: 34 0.420553 0.591311 0.00000000 :BAN00035: 35 0.678255 0.857383 0.00000000 :BAN00036: 36 0.679591 0.877194 0.00000000 :BAN00037: 37 0.699327 0.914570 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2593 0.0328 2.1655 4.3543 0.0000 1.3537 1.1921 1.2997 2.4139 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4577 0.1817 6.1995 0.3014 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.305662 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6054 1.1511 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1772 0.0544 0.2602 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.362485 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088991087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8390607292 = 26.1689171631 sum_i Sigma_oo(i)*n(i)/2= 81.8820445172 *n/2= 81.9324623694 :EORB -0.748716297046 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421023402 Ry :2S 001: 2S -59.345649478 Ry :2PP001: 2P* -51.047747276 Ry :2P 001: 2P -50.130335519 Ry :3S 001: 3S -6.017252294 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.397 0.000 0.000 -856.397 :1S 002: 1S -2322.267964010 Ry :2S 002: 2S -355.324225138 Ry :2PP002: 2P* -332.849368997 Ry :2P 002: 2P -312.674429965 Ry :3S 002: 3S -70.068491660 Ry :3PP002: 3P* -60.830631966 Ry :3P 002: 3P -57.070324514 Ry :3DD002: 3D* -40.782190296 Ry :3D 002: 3D -39.995908035 Ry :4S 002: 4S -11.267915228 Ry :4PP002: 4P* -8.094154207 Ry :4P 002: 4P -7.380717168 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858055 0.000000 14883.100470 14888.958525 :RTO002: 2 114.703235 0.000000 226135.406774 226250.110009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0000576 for atom 1 spin 1) 0.0000551 :BIG check (qbig,qrms,qtot) 0.192D-04 0.390D-04 0.551D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0000307 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000194 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.1895 Expected 0.1353 Next 0.9951 All 0.1083 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 0.189 PRED 0.135 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.706D-04 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.135D-03 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.850 0.000 0.000 -48.850 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.850 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.850000000 partial forces ------- FeTe.scf0 -------- --------- :ITE769:769. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.31682 *10**21 V / m**2 V20 TOT/SRF= -0.27438 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15841 0.00000 0.00000 0.15841 0.00000 0.00000 0.00000 0.15841 0.00000 0.00000 0.15841 0.00000 0.00000 0.00000 -0.31682 0.00000 0.00000 -0.31682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.37697 *10**21 V / m**2 V20 TOT/SRF= -7.25467 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18848 0.00000 0.00000 4.18848 0.00000 0.00000 0.00000 4.18848 0.00000 0.00000 4.18848 0.00000 0.00000 0.00000 -8.37697 0.00000 0.00000 -8.37697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.929 0.000 0.000 807.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453419E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453419E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391391E-03 :DEN : DENSITY INTEGRALS = -12809.043901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64132 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22308 -0.48948 -0.73360 v5,v5c,v5x 0.12992 0.64132 -0.51140 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289266 -3.5289266 -3.5216969 -3.5216969 -3.5203538 :EIG00006: -3.5187533 -2.2574817 -2.2574564 -2.2562412 -2.2561521 :EIG00011: -2.2560075 -2.2560075 -2.2557631 -2.2557631 -2.2546615 :EIG00016: -2.2546195 -0.4890829 -0.3860567 0.0059577 0.1520807 :EIG00021: 0.1874084 0.1874084 0.2046271 0.2763232 0.2763232 :EIG00026: 0.2854290 0.3168302 0.3709586 0.3893584 0.3893584 :EIG00031: 0.4145995 0.4577380 0.5913120 0.5913120 0.6901811 :EIG00036: 0.7932446 0.7966326 0.8608081 0.8608081 0.8678824 :EIG00041: 1.1334077 1.1475615 1.1559490 1.3369544 1.3369544 :EIG00046: 1.3716477 1.4053017 1.4336002 1.4336002 1.4612383 :EIG00051: 1.5464790 1.5464790 1.6408650 1.6982394 1.7050373 :EIG00056: 1.7050373 1.7076156 1.7299113 1.7629087 1.8655453 :EIG00061: 1.9272604 1.9272604 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155713 0.210375 2.00000000 :BAN00023: 23 0.181283 0.225085 2.00000000 :BAN00024: 24 0.209400 0.291240 2.00000000 :BAN00025: 25 0.238806 0.291240 2.00000000 :BAN00026: 26 0.239408 0.322127 2.00000000 :BAN00027: 27 0.264647 0.329267 2.00000000 :BAN00028: 28 0.273079 0.370968 1.96190597 :BAN00029: 29 0.314288 0.400377 1.89236300 :BAN00030: 30 0.315241 0.413633 1.81842952 :BAN00031: 31 0.345919 0.471271 0.21178072 :BAN00032: 32 0.346484 0.484668 0.11552080 :BAN00033: 33 0.420437 0.591312 0.00000000 :BAN00034: 34 0.420554 0.591312 0.00000000 :BAN00035: 35 0.678255 0.857384 0.00000000 :BAN00036: 36 0.679591 0.877195 0.00000000 :BAN00037: 37 0.699329 0.914570 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2557 0.0328 2.1658 4.3545 0.0000 1.3570 1.1885 1.3025 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1959 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.330624 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7577 9.9766 0.0152 0.6061 1.1516 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.513474 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087200238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013401 Ry :2S 001: 2S -59.345642431 Ry :2PP001: 2P* -51.047739801 Ry :2P 001: 2P -50.130328083 Ry :3S 001: 3S -6.017250293 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.668 0.000 0.000 -856.668 :1S 002: 1S -2322.267961242 Ry :2S 002: 2S -355.324222058 Ry :2PP002: 2P* -332.849365991 Ry :2P 002: 2P -312.674426937 Ry :3S 002: 3S -70.068487933 Ry :3PP002: 3P* -60.830628264 Ry :3P 002: 3P -57.070320794 Ry :3DD002: 3D* -40.782186648 Ry :3D 002: 3D -39.995904379 Ry :4S 002: 4S -11.267911663 Ry :4PP002: 4P* -8.094150700 Ry :4P 002: 4P -7.380713702 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859341 0.000000 14883.100230 14888.959571 :RTO002: 2 114.715325 0.000000 226135.406573 226250.121898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4048233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2681661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012492 :DIS : CHARGE DISTANCE ( 0.0024299 for atom 1 spin 1) 0.0018395 :BIG check (qbig,qrms,qtot) 0.810D-03 0.137D-02 0.184D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0001991 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005175 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 19.4241 Expected 0.9951 Next 0.0425 All 22.9325 :INFO : Bounds 0.502D-01 0.200D+00 0.236D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 19.424 PRED 0.995 NEXT 0.042 :INFO : DMIXM and Projections 0.502D-01 0.425D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.232D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.156D-02 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.739 0.000 0.000 -48.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.739000000 partial forces ------- FeTe.scf0 -------- --------- :ITE770:770. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.31603 *10**21 V / m**2 V20 TOT/SRF= -0.27369 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15801 0.00000 0.00000 0.15801 0.00000 0.00000 0.00000 0.15801 0.00000 0.00000 0.15801 0.00000 0.00000 0.00000 -0.31603 0.00000 0.00000 -0.31603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.38410 *10**21 V / m**2 V20 TOT/SRF= -7.26085 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19205 0.00000 0.00000 4.19205 0.00000 0.00000 0.00000 4.19205 0.00000 0.00000 4.19205 0.00000 0.00000 0.00000 -8.38410 0.00000 0.00000 -8.38410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.992 0.000 0.000 807.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391105E-03 :DEN : DENSITY INTEGRALS = -12809.043716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48949 -0.73360 v5,v5c,v5x 0.12993 0.64134 -0.51141 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289337 -3.5289337 -3.5217040 -3.5217040 -3.5203668 :EIG00006: -3.5187663 -2.2574802 -2.2574549 -2.2562398 -2.2561506 :EIG00011: -2.2560053 -2.2560053 -2.2557609 -2.2557609 -2.2546590 :EIG00016: -2.2546170 -0.4890831 -0.3860566 0.0059556 0.1520750 :EIG00021: 0.1874013 0.1874013 0.2046197 0.2763186 0.2763186 :EIG00026: 0.2854213 0.3168211 0.3709517 0.3893527 0.3893527 :EIG00031: 0.4145929 0.4577394 0.5913105 0.5913105 0.6901797 :EIG00036: 0.7932430 0.7966306 0.8608058 0.8608058 0.8678816 :EIG00041: 1.1334071 1.1475617 1.1559495 1.3369519 1.3369519 :EIG00046: 1.3716500 1.4053034 1.4336020 1.4336020 1.4612371 :EIG00051: 1.5464788 1.5464788 1.6408674 1.6982407 1.7050379 :EIG00056: 1.7050379 1.7076126 1.7299106 1.7629082 1.8655438 :EIG00061: 1.9272594 1.9272594 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155710 0.210373 2.00000000 :BAN00023: 23 0.181280 0.225084 2.00000000 :BAN00024: 24 0.209397 0.291234 2.00000000 :BAN00025: 25 0.238797 0.291234 2.00000000 :BAN00026: 26 0.239400 0.322118 2.00000000 :BAN00027: 27 0.264640 0.329262 2.00000000 :BAN00028: 28 0.273071 0.370961 1.96189928 :BAN00029: 29 0.314279 0.400372 1.89236715 :BAN00030: 30 0.315233 0.413627 1.81843831 :BAN00031: 31 0.345909 0.471267 0.21178038 :BAN00032: 32 0.346474 0.484665 0.11551488 :BAN00033: 33 0.420430 0.591311 0.00000000 :BAN00034: 34 0.420547 0.591311 0.00000000 :BAN00035: 35 0.678254 0.857384 0.00000000 :BAN00036: 36 0.679590 0.877194 0.00000000 :BAN00037: 37 0.699327 0.914567 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2557 0.0328 2.1658 4.3545 0.0000 1.3570 1.1885 1.3025 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1821 6.1960 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.332438 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7577 9.9766 0.0152 0.6061 1.1516 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.513716 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087402818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421017390 Ry :2S 001: 2S -59.345648246 Ry :2PP001: 2P* -51.047745354 Ry :2P 001: 2P -50.130333659 Ry :3S 001: 3S -6.017259345 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.722 0.000 0.000 -856.722 :1S 002: 1S -2322.267959063 Ry :2S 002: 2S -355.324219984 Ry :2PP002: 2P* -332.849363903 Ry :2P 002: 2P -312.674424854 Ry :3S 002: 3S -70.068485970 Ry :3PP002: 3P* -60.830626296 Ry :3P 002: 3P -57.070318830 Ry :3DD002: 3D* -40.782184672 Ry :3D 002: 3D -39.995902405 Ry :4S 002: 4S -11.267909698 Ry :4PP002: 4P* -8.094148733 Ry :4P 002: 4P -7.380711733 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859408 0.000000 14883.100178 14888.959586 :RTO002: 2 114.715356 0.000000 226135.406579 226250.121935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4047564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2682293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012215 :DIS : CHARGE DISTANCE ( 0.0023820 for atom 1 spin 1) 0.0018018 :BIG check (qbig,qrms,qtot) 0.794D-03 0.134D-02 0.180D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37615 DISTAN 0.0001947 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005089 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9808 Expected 0.0425 Next 0.0242 All 0.9833 :INFO : Bounds 0.511D-01 0.200D+00 0.414D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 0.981 PRED 0.042 NEXT 0.024 :INFO : DMIXM and Projections 0.511D-01 0.242D-01 :DIRP : |BROYD|= 0.496D-03 |PRATT|= 0.235D-03 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.914D-03 |PRATT|= 0.156D-02 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.730 0.000 0.000 -48.730 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.730000000 partial forces ------- FeTe.scf0 -------- --------- :ITE771:771. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.30749 *10**21 V / m**2 V20 TOT/SRF= -0.26629 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15375 0.00000 0.00000 0.15375 0.00000 0.00000 0.00000 0.15375 0.00000 0.00000 0.15375 0.00000 0.00000 0.00000 -0.30749 0.00000 0.00000 -0.30749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.34106 *10**21 V / m**2 V20 TOT/SRF= -7.22357 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17053 0.00000 0.00000 4.17053 0.00000 0.00000 0.00000 4.17053 0.00000 0.00000 4.17053 0.00000 0.00000 0.00000 -8.34106 0.00000 0.00000 -8.34106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.163 0.000 0.000 809.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393209E-03 :DEN : DENSITY INTEGRALS = -12809.045988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48944 -0.73361 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289007 -3.5289007 -3.5216709 -3.5216709 -3.5203396 :EIG00006: -3.5187390 -2.2574709 -2.2574456 -2.2562303 -2.2561411 :EIG00011: -2.2560013 -2.2560013 -2.2557569 -2.2557569 -2.2546570 :EIG00016: -2.2546150 -0.4890820 -0.3860563 0.0059647 0.1520974 :EIG00021: 0.1874177 0.1874177 0.2046496 0.2763300 0.2763300 :EIG00026: 0.2854380 0.3168389 0.3709840 0.3893682 0.3893682 :EIG00031: 0.4146254 0.4577414 0.5913177 0.5913177 0.6901805 :EIG00036: 0.7932477 0.7966352 0.8608149 0.8608149 0.8678771 :EIG00041: 1.1334080 1.1475625 1.1559529 1.3369549 1.3369549 :EIG00046: 1.3716512 1.4053022 1.4336009 1.4336009 1.4612370 :EIG00051: 1.5464832 1.5464832 1.6408571 1.6982383 1.7050355 :EIG00056: 1.7050355 1.7076160 1.7299176 1.7629047 1.8655483 :EIG00061: 1.9272637 1.9272637 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155722 0.210384 2.00000000 :BAN00023: 23 0.181288 0.225087 2.00000000 :BAN00024: 24 0.209407 0.291249 2.00000000 :BAN00025: 25 0.238821 0.291249 2.00000000 :BAN00026: 26 0.239423 0.322138 2.00000000 :BAN00027: 27 0.264664 0.329275 2.00000000 :BAN00028: 28 0.273092 0.370993 1.96192427 :BAN00029: 29 0.314306 0.400386 1.89225624 :BAN00030: 30 0.315261 0.413641 1.81843347 :BAN00031: 31 0.345935 0.471279 0.21184291 :BAN00032: 32 0.346500 0.484676 0.11554311 :BAN00033: 33 0.420453 0.591318 0.00000000 :BAN00034: 34 0.420570 0.591318 0.00000000 :BAN00035: 35 0.678256 0.857388 0.00000000 :BAN00036: 36 0.679592 0.877199 0.00000000 :BAN00037: 37 0.699336 0.914573 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2556 0.0328 2.1658 4.3545 0.0000 1.3570 1.1885 1.3024 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1958 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.333325 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.513733 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086512583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420971431 Ry :2S 001: 2S -59.345606691 Ry :2PP001: 2P* -51.047703100 Ry :2P 001: 2P -50.130291468 Ry :3S 001: 3S -6.017227479 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.530 0.000 0.000 -857.530 :1S 002: 1S -2322.267955997 Ry :2S 002: 2S -355.324215517 Ry :2PP002: 2P* -332.849359738 Ry :2P 002: 2P -312.674420599 Ry :3S 002: 3S -70.068478821 Ry :3PP002: 3P* -60.830619254 Ry :3P 002: 3P -57.070311706 Ry :3DD002: 3D* -40.782177849 Ry :3D 002: 3D -39.995895549 Ry :4S 002: 4S -11.267902794 Ry :4PP002: 4P* -8.094142017 Ry :4P 002: 4P -7.380705148 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859316 0.000000 14883.099470 14888.958786 :RTO002: 2 114.715007 0.000000 226135.405877 226250.120884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4049594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012677 :DIS : CHARGE DISTANCE ( 0.0025371 for atom 1 spin 1) 0.0019024 :BIG check (qbig,qrms,qtot) 0.846D-03 0.142D-02 0.190D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37610 DISTAN 0.0002065 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005372 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 1.0579 Expected 0.0242 Next 0.0211 All 1.0558 :INFO : Bounds 0.484D-01 0.200D+00 0.474D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.058 PRED 0.024 NEXT 0.021 :INFO : DMIXM and Projections 0.484D-01 0.211D-01 :DIRP : |BROYD|= 0.185D-04 |PRATT|= 0.241D-03 ANGLE= 114.7 DEGREES :DIRB : |BROYD|= 0.463D-04 |PRATT|= 0.156D-02 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.367 0.000 0.000 -48.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.367000000 partial forces ------- FeTe.scf0 -------- --------- :ITE772:772. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.30673 *10**21 V / m**2 V20 TOT/SRF= -0.26564 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15337 0.00000 0.00000 0.15337 0.00000 0.00000 0.00000 0.15337 0.00000 0.00000 0.15337 0.00000 0.00000 0.00000 -0.30673 0.00000 0.00000 -0.30673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.33934 *10**21 V / m**2 V20 TOT/SRF= -7.22208 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16967 0.00000 0.00000 4.16967 0.00000 0.00000 0.00000 4.16967 0.00000 0.00000 4.16967 0.00000 0.00000 0.00000 -8.33934 0.00000 0.00000 -8.33934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.197 0.000 0.000 809.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393319E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393319E-03 :DEN : DENSITY INTEGRALS = -12809.045987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22305 -0.48944 -0.73361 v5,v5c,v5x 0.12992 0.64131 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289004 -3.5289004 -3.5216706 -3.5216706 -3.5203408 :EIG00006: -3.5187402 -2.2574704 -2.2574451 -2.2562298 -2.2561406 :EIG00011: -2.2560011 -2.2560011 -2.2557567 -2.2557567 -2.2546569 :EIG00016: -2.2546149 -0.4890820 -0.3860563 0.0059648 0.1520977 :EIG00021: 0.1874173 0.1874173 0.2046500 0.2763298 0.2763298 :EIG00026: 0.2854373 0.3168381 0.3709845 0.3893680 0.3893680 :EIG00031: 0.4146258 0.4577414 0.5913176 0.5913176 0.6901803 :EIG00036: 0.7932476 0.7966350 0.8608150 0.8608150 0.8678767 :EIG00041: 1.1334078 1.1475624 1.1559531 1.3369548 1.3369548 :EIG00046: 1.3716515 1.4053022 1.4336009 1.4336009 1.4612369 :EIG00051: 1.5464833 1.5464833 1.6408567 1.6982382 1.7050354 :EIG00056: 1.7050354 1.7076158 1.7299177 1.7629044 1.8655482 :EIG00061: 1.9272637 1.9272637 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155722 0.210384 2.00000000 :BAN00023: 23 0.181288 0.225087 2.00000000 :BAN00024: 24 0.209407 0.291249 2.00000000 :BAN00025: 25 0.238821 0.291249 2.00000000 :BAN00026: 26 0.239423 0.322137 2.00000000 :BAN00027: 27 0.264664 0.329274 2.00000000 :BAN00028: 28 0.273092 0.370994 1.96192458 :BAN00029: 29 0.314306 0.400386 1.89225013 :BAN00030: 30 0.315261 0.413640 1.81843476 :BAN00031: 31 0.345934 0.471279 0.21184704 :BAN00032: 32 0.346499 0.484675 0.11554350 :BAN00033: 33 0.420452 0.591318 0.00000000 :BAN00034: 34 0.420570 0.591318 0.00000000 :BAN00035: 35 0.678256 0.857388 0.00000000 :BAN00036: 36 0.679592 0.877199 0.00000000 :BAN00037: 37 0.699336 0.914573 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2556 0.0328 2.1658 4.3545 0.0000 1.3570 1.1885 1.3024 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1958 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.333740 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.513820 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086511638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420971903 Ry :2S 001: 2S -59.345607064 Ry :2PP001: 2P* -51.047703488 Ry :2P 001: 2P -50.130291853 Ry :3S 001: 3S -6.017227672 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.552 0.000 0.000 -857.552 :1S 002: 1S -2322.267956228 Ry :2S 002: 2S -355.324215634 Ry :2PP002: 2P* -332.849359881 Ry :2P 002: 2P -312.674420734 Ry :3S 002: 3S -70.068478687 Ry :3PP002: 3P* -60.830619131 Ry :3P 002: 3P -57.070311573 Ry :3DD002: 3D* -40.782177748 Ry :3D 002: 3D -39.995895443 Ry :4S 002: 4S -11.267902482 Ry :4PP002: 4P* -8.094141702 Ry :4P 002: 4P -7.380704830 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859318 0.000000 14883.099445 14888.958763 :RTO002: 2 114.714990 0.000000 226135.405845 226250.120836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4049583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012656 :DIS : CHARGE DISTANCE ( 0.0025361 for atom 1 spin 1) 0.0019009 :BIG check (qbig,qrms,qtot) 0.845D-03 0.142D-02 0.190D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37610 DISTAN 0.0002067 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005374 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 1.0007 Expected 0.0211 Next 0.0078 All 1.0003 :INFO : Bounds 0.484D-01 0.200D+00 0.128D+02 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 1.001 PRED 0.021 NEXT 0.008 :INFO : DMIXM and Projections 0.484D-01 0.781D-02 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.246D-03 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.778D-03 |PRATT|= 0.156D-02 ANGLE= 118.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.355 0.000 0.000 -48.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.355 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.355000000 partial forces ------- FeTe.scf0 -------- --------- :ITE773:773. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.30072 *10**21 V / m**2 V20 TOT/SRF= -0.26043 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15036 0.00000 0.00000 0.15036 0.00000 0.00000 0.00000 0.15036 0.00000 0.00000 0.15036 0.00000 0.00000 0.00000 -0.30072 0.00000 0.00000 -0.30072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.31422 *10**21 V / m**2 V20 TOT/SRF= -7.20033 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15711 0.00000 0.00000 4.15711 0.00000 0.00000 0.00000 4.15711 0.00000 0.00000 4.15711 0.00000 0.00000 0.00000 -8.31422 0.00000 0.00000 -8.31422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.270 0.000 0.000 809.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394756E-03 :DEN : DENSITY INTEGRALS = -12809.045912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48941 -0.73362 v5,v5c,v5x 0.12991 0.64130 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288893 -3.5288893 -3.5216594 -3.5216594 -3.5203362 :EIG00006: -3.5187357 -2.2574692 -2.2574439 -2.2562285 -2.2561394 :EIG00011: -2.2560032 -2.2560032 -2.2557588 -2.2557588 -2.2546603 :EIG00016: -2.2546183 -0.4890818 -0.3860565 0.0059679 0.1521077 :EIG00021: 0.1874229 0.1874229 0.2046626 0.2763333 0.2763333 :EIG00026: 0.2854401 0.3168414 0.3709974 0.3893725 0.3893725 :EIG00031: 0.4146377 0.4577395 0.5913182 0.5913182 0.6901809 :EIG00036: 0.7932489 0.7966352 0.8608191 0.8608191 0.8678744 :EIG00041: 1.1334059 1.1475612 1.1559532 1.3369569 1.3369569 :EIG00046: 1.3716498 1.4053001 1.4335988 1.4335988 1.4612378 :EIG00051: 1.5464833 1.5464833 1.6408500 1.6982353 1.7050335 :EIG00056: 1.7050335 1.7076175 1.7299191 1.7629022 1.8655495 :EIG00061: 1.9272645 1.9272645 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210387 2.00000000 :BAN00023: 23 0.181290 0.225088 2.00000000 :BAN00024: 24 0.209408 0.291254 2.00000000 :BAN00025: 25 0.238829 0.291254 2.00000000 :BAN00026: 26 0.239431 0.322142 2.00000000 :BAN00027: 27 0.264674 0.329276 2.00000000 :BAN00028: 28 0.273099 0.371007 1.96193600 :BAN00029: 29 0.314315 0.400390 1.89218913 :BAN00030: 30 0.315272 0.413645 1.81843530 :BAN00031: 31 0.345942 0.471282 0.21188536 :BAN00032: 32 0.346507 0.484677 0.11555421 :BAN00033: 33 0.420458 0.591318 0.00000000 :BAN00034: 34 0.420575 0.591318 0.00000000 :BAN00035: 35 0.678254 0.857388 0.00000000 :BAN00036: 36 0.679590 0.877199 0.00000000 :BAN00037: 37 0.699339 0.914575 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2555 0.0328 2.1658 4.3545 0.0000 1.3570 1.1884 1.3024 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1958 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.335240 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7433 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.514378 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086290559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420977467 Ry :2S 001: 2S -59.345607388 Ry :2PP001: 2P* -51.047704570 Ry :2P 001: 2P -50.130292866 Ry :3S 001: 3S -6.017218883 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.564 0.000 0.000 -857.564 :1S 002: 1S -2322.267963608 Ry :2S 002: 2S -355.324221744 Ry :2PP002: 2P* -332.849366265 Ry :2P 002: 2P -312.674427036 Ry :3S 002: 3S -70.068482135 Ry :3PP002: 3P* -60.830622691 Ry :3P 002: 3P -57.070315025 Ry :3DD002: 3D* -40.782181530 Ry :3D 002: 3D -39.995899187 Ry :4S 002: 4S -11.267903745 Ry :4PP002: 4P* -8.094142903 Ry :4P 002: 4P -7.380705972 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859240 0.000000 14883.099363 14888.958603 :RTO002: 2 114.714812 0.000000 226135.405578 226250.120390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4050304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2679997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012831 :DIS : CHARGE DISTANCE ( 0.0025862 for atom 1 spin 1) 0.0019347 :BIG check (qbig,qrms,qtot) 0.862D-03 0.144D-02 0.193D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0002160 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005499 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.0343 Expected 0.0078 Next 0.0073 All 1.0240 :INFO : Bounds 0.473D-01 0.200D+00 0.136D+02 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 1.034 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.473D-01 0.733D-02 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.256D-03 ANGLE= 135.2 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.156D-02 ANGLE= 126.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.294 0.000 0.000 -48.294 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.294 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.294000000 partial forces ------- FeTe.scf0 -------- --------- :ITE774:774. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.30019 *10**21 V / m**2 V20 TOT/SRF= -0.25997 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15010 0.00000 0.00000 0.15010 0.00000 0.00000 0.00000 0.15010 0.00000 0.00000 0.15010 0.00000 0.00000 0.00000 -0.30019 0.00000 0.00000 -0.30019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.31193 *10**21 V / m**2 V20 TOT/SRF= -7.19834 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15597 0.00000 0.00000 4.15597 0.00000 0.00000 0.00000 4.15597 0.00000 0.00000 4.15597 0.00000 0.00000 0.00000 -8.31193 0.00000 0.00000 -8.31193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.243 0.000 0.000 809.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394906E-03 :DEN : DENSITY INTEGRALS = -12809.045894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48941 -0.73362 v5,v5c,v5x 0.12991 0.64129 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288874 -3.5288874 -3.5216576 -3.5216576 -3.5203349 :EIG00006: -3.5187343 -2.2574695 -2.2574442 -2.2562289 -2.2561397 :EIG00011: -2.2560038 -2.2560038 -2.2557594 -2.2557594 -2.2546610 :EIG00016: -2.2546190 -0.4890819 -0.3860567 0.0059681 0.1521089 :EIG00021: 0.1874239 0.1874239 0.2046643 0.2763340 0.2763340 :EIG00026: 0.2854409 0.3168424 0.3709993 0.3893734 0.3893734 :EIG00031: 0.4146394 0.4577391 0.5913184 0.5913184 0.6901809 :EIG00036: 0.7932492 0.7966353 0.8608194 0.8608194 0.8678743 :EIG00041: 1.1334058 1.1475611 1.1559533 1.3369572 1.3369572 :EIG00046: 1.3716494 1.4052999 1.4335985 1.4335985 1.4612379 :EIG00051: 1.5464833 1.5464833 1.6408493 1.6982350 1.7050333 :EIG00056: 1.7050333 1.7076178 1.7299193 1.7629020 1.8655496 :EIG00061: 1.9272647 1.9272647 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155727 0.210388 2.00000000 :BAN00023: 23 0.181290 0.225088 2.00000000 :BAN00024: 24 0.209408 0.291255 2.00000000 :BAN00025: 25 0.238830 0.291255 2.00000000 :BAN00026: 26 0.239432 0.322143 2.00000000 :BAN00027: 27 0.264675 0.329277 2.00000000 :BAN00028: 28 0.273101 0.371009 1.96193770 :BAN00029: 29 0.314316 0.400391 1.89218166 :BAN00030: 30 0.315273 0.413646 1.81843526 :BAN00031: 31 0.345943 0.471282 0.21188933 :BAN00032: 32 0.346509 0.484678 0.11555605 :BAN00033: 33 0.420459 0.591318 0.00000000 :BAN00034: 34 0.420576 0.591318 0.00000000 :BAN00035: 35 0.678254 0.857388 0.00000000 :BAN00036: 36 0.679590 0.877199 0.00000000 :BAN00037: 37 0.699339 0.914575 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86519 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2555 0.0328 2.1658 4.3545 0.0000 1.3570 1.1884 1.3024 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1957 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.335331 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7433 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.514408 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086259787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420977338 Ry :2S 001: 2S -59.345606444 Ry :2PP001: 2P* -51.047703733 Ry :2P 001: 2P -50.130292019 Ry :3S 001: 3S -6.017217165 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.540 0.000 0.000 -857.540 :1S 002: 1S -2322.267964879 Ry :2S 002: 2S -355.324222901 Ry :2PP002: 2P* -332.849367446 Ry :2P 002: 2P -312.674428210 Ry :3S 002: 3S -70.068483049 Ry :3PP002: 3P* -60.830623615 Ry :3P 002: 3P -57.070315939 Ry :3DD002: 3D* -40.782182475 Ry :3D 002: 3D -39.995900128 Ry :4S 002: 4S -11.267904364 Ry :4PP002: 4P* -8.094143506 Ry :4P 002: 4P -7.380706561 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859231 0.000000 14883.099355 14888.958586 :RTO002: 2 114.714811 0.000000 226135.405564 226250.120374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4050422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2679888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012871 :DIS : CHARGE DISTANCE ( 0.0025963 for atom 1 spin 1) 0.0019417 :BIG check (qbig,qrms,qtot) 0.865D-03 0.145D-02 0.194D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37603 DISTAN 0.0002173 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005523 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0050 Expected 0.0073 Next 0.0081 All 1.0043 :INFO : Bounds 0.471D-01 0.200D+00 0.123D+02 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 1.005 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.471D-01 0.812D-02 :DIRP : |BROYD|= 0.714D-04 |PRATT|= 0.261D-03 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.156D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.297 0.000 0.000 -48.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.297000000 partial forces ------- FeTe.scf0 -------- --------- :ITE775:775. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.30066 *10**21 V / m**2 V20 TOT/SRF= -0.26038 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15033 0.00000 0.00000 0.15033 0.00000 0.00000 0.00000 0.15033 0.00000 0.00000 0.15033 0.00000 0.00000 0.00000 -0.30066 0.00000 0.00000 -0.30066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.31519 *10**21 V / m**2 V20 TOT/SRF= -7.20117 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15759 0.00000 0.00000 4.15759 0.00000 0.00000 0.00000 4.15759 0.00000 0.00000 4.15759 0.00000 0.00000 0.00000 -8.31519 0.00000 0.00000 -8.31519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.422 0.000 0.000 809.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394631E-03 :DEN : DENSITY INTEGRALS = -12809.045932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48941 -0.73362 v5,v5c,v5x 0.12992 0.64130 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288940 -3.5288940 -3.5216642 -3.5216642 -3.5203417 :EIG00006: -3.5187412 -2.2574671 -2.2574418 -2.2562265 -2.2561373 :EIG00011: -2.2560010 -2.2560010 -2.2557566 -2.2557566 -2.2546580 :EIG00016: -2.2546160 -0.4890815 -0.3860561 0.0059678 0.1521053 :EIG00021: 0.1874199 0.1874199 0.2046590 0.2763314 0.2763314 :EIG00026: 0.2854368 0.3168372 0.3709930 0.3893699 0.3893699 :EIG00031: 0.4146336 0.4577402 0.5913173 0.5913173 0.6901806 :EIG00036: 0.7932477 0.7966343 0.8608189 0.8608189 0.8678738 :EIG00041: 1.1334056 1.1475612 1.1559533 1.3369563 1.3369563 :EIG00046: 1.3716510 1.4053005 1.4335993 1.4335993 1.4612376 :EIG00051: 1.5464835 1.5464835 1.6408505 1.6982356 1.7050336 :EIG00056: 1.7050336 1.7076167 1.7299188 1.7629024 1.8655495 :EIG00061: 1.9272642 1.9272642 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155726 0.210386 2.00000000 :BAN00023: 23 0.181288 0.225087 2.00000000 :BAN00024: 24 0.209407 0.291251 2.00000000 :BAN00025: 25 0.238826 0.291251 2.00000000 :BAN00026: 26 0.239427 0.322138 2.00000000 :BAN00027: 27 0.264670 0.329274 2.00000000 :BAN00028: 28 0.273096 0.371002 1.96193100 :BAN00029: 29 0.314310 0.400388 1.89219394 :BAN00030: 30 0.315268 0.413643 1.81843336 :BAN00031: 31 0.345937 0.471280 0.21187811 :BAN00032: 32 0.346502 0.484676 0.11554775 :BAN00033: 33 0.420455 0.591317 0.00000000 :BAN00034: 34 0.420572 0.591317 0.00000000 :BAN00035: 35 0.678254 0.857388 0.00000000 :BAN00036: 36 0.679589 0.877199 0.00000000 :BAN00037: 37 0.699338 0.914574 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2555 0.0328 2.1658 4.3545 0.0000 1.3570 1.1884 1.3024 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1958 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.335544 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.514500 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086364011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980518 Ry :2S 001: 2S -59.345612179 Ry :2PP001: 2P* -51.047709155 Ry :2P 001: 2P -50.130297468 Ry :3S 001: 3S -6.017224015 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.680 0.000 0.000 -857.680 :1S 002: 1S -2322.267960810 Ry :2S 002: 2S -355.324218951 Ry :2PP002: 2P* -332.849363475 Ry :2P 002: 2P -312.674424246 Ry :3S 002: 3S -70.068479355 Ry :3PP002: 3P* -60.830619909 Ry :3P 002: 3P -57.070312249 Ry :3DD002: 3D* -40.782178747 Ry :3D 002: 3D -39.995896405 Ry :4S 002: 4S -11.267901357 Ry :4PP002: 4P* -8.094140556 Ry :4P 002: 4P -7.380703657 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859256 0.000000 14883.099358 14888.958614 :RTO002: 2 114.714753 0.000000 226135.405542 226250.120295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4049991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012688 :DIS : CHARGE DISTANCE ( 0.0025564 for atom 1 spin 1) 0.0019126 :BIG check (qbig,qrms,qtot) 0.852D-03 0.143D-02 0.191D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37606 DISTAN 0.0002138 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005436 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9842 Expected 0.0081 Next 0.0082 All 0.9842 :INFO : Bounds 0.478D-01 0.200D+00 0.122D+02 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 0.984 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.478D-01 0.817D-02 :DIRP : |BROYD|= 0.842D-05 |PRATT|= 0.266D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.441D-04 |PRATT|= 0.156D-02 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.258 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.258000000 partial forces ------- FeTe.scf0 -------- --------- :ITE776:776. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.30082 *10**21 V / m**2 V20 TOT/SRF= -0.26052 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15041 0.00000 0.00000 0.15041 0.00000 0.00000 0.00000 0.15041 0.00000 0.00000 0.15041 0.00000 0.00000 0.00000 -0.30082 0.00000 0.00000 -0.30082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.31538 *10**21 V / m**2 V20 TOT/SRF= -7.20133 0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.15769 0.00000 0.00000 4.15769 0.00000 0.00000 0.00000 4.15769 0.00000 0.00000 4.15769 0.00000 0.00000 0.00000 -8.31538 0.00000 0.00000 -8.31538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.451 0.000 0.000 809.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394600E-03 :DEN : DENSITY INTEGRALS = -12809.045929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22303 -0.48941 -0.73362 v5,v5c,v5x 0.12992 0.64130 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288952 -3.5288952 -3.5216654 -3.5216654 -3.5203424 :EIG00006: -3.5187418 -2.2574668 -2.2574415 -2.2562261 -2.2561369 :EIG00011: -2.2560006 -2.2560006 -2.2557562 -2.2557562 -2.2546576 :EIG00016: -2.2546156 -0.4890814 -0.3860560 0.0059678 0.1521045 :EIG00021: 0.1874194 0.1874194 0.2046580 0.2763311 0.2763311 :EIG00026: 0.2854363 0.3168367 0.3709918 0.3893695 0.3893695 :EIG00031: 0.4146324 0.4577403 0.5913172 0.5913172 0.6901806 :EIG00036: 0.7932474 0.7966343 0.8608188 0.8608188 0.8678738 :EIG00041: 1.1334056 1.1475612 1.1559533 1.3369561 1.3369561 :EIG00046: 1.3716513 1.4053006 1.4335995 1.4335995 1.4612376 :EIG00051: 1.5464835 1.5464835 1.6408506 1.6982357 1.7050336 :EIG00056: 1.7050336 1.7076165 1.7299187 1.7629024 1.8655494 :EIG00061: 1.9272641 1.9272641 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155726 0.210386 2.00000000 :BAN00023: 23 0.181288 0.225087 2.00000000 :BAN00024: 24 0.209407 0.291251 2.00000000 :BAN00025: 25 0.238825 0.291251 2.00000000 :BAN00026: 26 0.239427 0.322137 2.00000000 :BAN00027: 27 0.264670 0.329273 2.00000000 :BAN00028: 28 0.273095 0.371001 1.96193149 :BAN00029: 29 0.314310 0.400387 1.89220708 :BAN00030: 30 0.315267 0.413642 1.81843737 :BAN00031: 31 0.345936 0.471280 0.21188012 :BAN00032: 32 0.346501 0.484676 0.11554889 :BAN00033: 33 0.420454 0.591317 0.00000000 :BAN00034: 34 0.420571 0.591317 0.00000000 :BAN00035: 35 0.678253 0.857388 0.00000000 :BAN00036: 36 0.679589 0.877199 0.00000000 :BAN00037: 37 0.699338 0.914574 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86518 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2556 0.0328 2.1658 4.3545 0.0000 1.3570 1.1884 1.3024 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1290 0.4582 0.1821 6.1958 0.3015 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.335415 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7578 9.9766 0.0152 0.6061 1.1517 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7432 0.1774 0.0544 0.2602 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.514529 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.086380634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980976 Ry :2S 001: 2S -59.345613025 Ry :2PP001: 2P* -51.047709953 Ry :2P 001: 2P -50.130298271 Ry :3S 001: 3S -6.017225052 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.702 0.000 0.000 -857.702 :1S 002: 1S -2322.267960363 Ry :2S 002: 2S -355.324218503 Ry :2PP002: 2P* -332.849363028 Ry :2P 002: 2P -312.674423798 Ry :3S 002: 3S -70.068478905 Ry :3PP002: 3P* -60.830619459 Ry :3P 002: 3P -57.070311799 Ry :3DD002: 3D* -40.782178297 Ry :3D 002: 3D -39.995895955 Ry :4S 002: 4S -11.267900952 Ry :4PP002: 4P* -8.094140157 Ry :4P 002: 4P -7.380703262 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859260 0.000000 14883.099356 14888.958616 :RTO002: 2 114.714744 0.000000 226135.405552 226250.120296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4049926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012659 :DIS : CHARGE DISTANCE ( 0.0025505 for atom 1 spin 1) 0.0019082 :BIG check (qbig,qrms,qtot) 0.850D-03 0.142D-02 0.191D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37606 DISTAN 0.0002134 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005423 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.9978 Expected 0.0082 Next 0.0102 All 0.9976 :INFO : Bounds 0.479D-01 0.200D+00 0.980D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 0.998 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.479D-01 0.102D-01 :DIRP : |BROYD|= 0.417D-03 |PRATT|= 0.272D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.156D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.251 0.000 0.000 -48.251 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.251 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.251000000 partial forces ------- FeTe.scf0 -------- --------- :ITE777:777. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.30539 *10**21 V / m**2 V20 TOT/SRF= -0.26447 0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15269 0.00000 0.00000 0.15269 0.00000 0.00000 0.00000 0.15269 0.00000 0.00000 0.15269 0.00000 0.00000 0.00000 -0.30539 0.00000 0.00000 -0.30539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.33286 *10**21 V / m**2 V20 TOT/SRF= -7.21647 0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.16643 0.00000 0.00000 4.16643 0.00000 0.00000 0.00000 4.16643 0.00000 0.00000 4.16643 0.00000 0.00000 0.00000 -8.33286 0.00000 0.00000 -8.33286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.560 0.000 0.000 810.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393100E-03 :DEN : DENSITY INTEGRALS = -12809.045832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22308 -0.48945 -0.73363 v5,v5c,v5x 0.12994 0.64134 -0.51139 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289423 -3.5289423 -3.5217127 -3.5217127 -3.5203799 :EIG00006: -3.5187794 -2.2574527 -2.2574274 -2.2562122 -2.2561230 :EIG00011: -2.2559847 -2.2559847 -2.2557403 -2.2557403 -2.2546407 :EIG00016: -2.2545987 -0.4890796 -0.3860528 0.0059638 0.1520740 :EIG00021: 0.1873928 0.1873928 0.2046162 0.2763141 0.2763141 :EIG00026: 0.2854119 0.3168064 0.3709444 0.3893475 0.3893475 :EIG00031: 0.4145876 0.4577468 0.5913118 0.5913118 0.6901763 :EIG00036: 0.7932351 0.7966297 0.8608121 0.8608121 0.8678726 :EIG00041: 1.1334044 1.1475616 1.1559553 1.3369476 1.3369476 :EIG00046: 1.3716626 1.4053056 1.4336064 1.4336064 1.4612346 :EIG00051: 1.5464847 1.5464847 1.6408581 1.6982418 1.7050359 :EIG00056: 1.7050359 1.7076068 1.7299147 1.7629016 1.8655463 :EIG00061: 1.9272603 1.9272603 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155716 0.210377 2.00000000 :BAN00023: 23 0.181276 0.225081 2.00000000 :BAN00024: 24 0.209400 0.291226 2.00000000 :BAN00025: 25 0.238791 0.291226 2.00000000 :BAN00026: 26 0.239394 0.322104 2.00000000 :BAN00027: 27 0.264633 0.329257 2.00000000 :BAN00028: 28 0.273062 0.370954 1.96188990 :BAN00029: 29 0.314270 0.400367 1.89237758 :BAN00030: 30 0.315225 0.413623 1.81844139 :BAN00031: 31 0.345897 0.471265 0.21178877 :BAN00032: 32 0.346462 0.484664 0.11550236 :BAN00033: 33 0.420425 0.591312 0.00000000 :BAN00034: 34 0.420542 0.591312 0.00000000 :BAN00035: 35 0.678248 0.857387 0.00000000 :BAN00036: 36 0.679584 0.877197 0.00000000 :BAN00037: 37 0.699330 0.914565 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2558 0.0328 2.1658 4.3545 0.0000 1.3571 1.1885 1.3025 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1289 0.4582 0.1821 6.1960 0.3014 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.333646 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7577 9.9766 0.0152 0.6061 1.1516 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0145 -0.4419 9.9222 -2.2559 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1495 1.7431 0.1774 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.515555 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087152212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420995546 Ry :2S 001: 2S -59.345644406 Ry :2PP001: 2P* -51.047739159 Ry :2P 001: 2P -50.130327671 Ry :3S 001: 3S -6.017269662 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.544 0.000 0.000 -858.544 :1S 002: 1S -2322.267940821 Ry :2S 002: 2S -355.324199305 Ry :2PP002: 2P* -332.849343788 Ry :2P 002: 2P -312.674404573 Ry :3S 002: 3S -70.068460210 Ry :3PP002: 3P* -60.830600738 Ry :3P 002: 3P -57.070293118 Ry :3DD002: 3D* -40.782159537 Ry :3D 002: 3D -39.995877207 Ry :4S 002: 4S -11.267884363 Ry :4PP002: 4P* -8.094123774 Ry :4P 002: 4P -7.380687034 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859474 0.000000 14883.099198 14888.958673 :RTO002: 2 114.714502 0.000000 226135.405822 226250.120324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4046998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2683160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011366 :DIS : CHARGE DISTANCE ( 0.0022980 for atom 1 spin 1) 0.0017173 :BIG check (qbig,qrms,qtot) 0.766D-03 0.128D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37619 DISTAN 0.0001919 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004887 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.9002 Expected 0.0102 Next 0.0631 All 0.9010 :INFO : Bounds 0.532D-01 0.200D+00 0.158D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.948 RED 0.900 PRED 0.010 NEXT 0.063 :INFO : DMIXM and Projections 0.532D-01 0.631D-01 :DIRP : |BROYD|= 0.448D-02 |PRATT|= 0.314D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.157D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4076454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.984 0.000 0.000 -47.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.984000000 partial forces ------- FeTe.scf0 -------- --------- :ITE778:778. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40819E+00 :EFG001: EFG = -0.34017 *10**21 V / m**2 V20 TOT/SRF= -0.29460 0.00981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17009 0.00000 0.00000 0.17009 0.00000 0.00000 0.00000 0.17009 0.00000 0.00000 0.17009 0.00000 0.00000 0.00000 -0.34017 0.00000 0.00000 -0.34017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.50102 *10**21 V / m**2 V20 TOT/SRF= -7.36210 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25051 0.00000 0.00000 4.25051 0.00000 0.00000 0.00000 4.25051 0.00000 0.00000 4.25051 0.00000 0.00000 0.00000 -8.50102 0.00000 0.00000 -8.50102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.959 0.000 0.000 819.959 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379518E-03 :DEN : DENSITY INTEGRALS = -12809.044352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48982 0.64168 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22352 -0.48982 -0.73371 v5,v5c,v5x 0.13019 0.64168 -0.51149 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293621 -3.5293621 -3.5221253 -3.5221253 -3.5207382 :EIG00006: -3.5191362 -2.2573299 -2.2573046 -2.2560903 -2.2560010 :EIG00011: -2.2558442 -2.2558442 -2.2555998 -2.2555998 -2.2544905 :EIG00016: -2.2544485 -0.4890643 -0.3860253 0.0059247 0.1518012 :EIG00021: 0.1871469 0.1871469 0.2042432 0.2761568 0.2761568 :EIG00026: 0.2851809 0.3165219 0.3705239 0.3891443 0.3891443 :EIG00031: 0.4141907 0.4578055 0.5912602 0.5912602 0.6901370 :EIG00036: 0.7931270 0.7965843 0.8607505 0.8607505 0.8678597 :EIG00041: 1.1333924 1.1475654 1.1559731 1.3368696 1.3368696 :EIG00046: 1.3717646 1.4053516 1.4336691 1.4336691 1.4612070 :EIG00051: 1.5464941 1.5464941 1.6409276 1.6982967 1.7050568 :EIG00056: 1.7050568 1.7075174 1.7298785 1.7628946 1.8655164 :EIG00061: 1.9272255 1.9272255 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155629 0.210288 2.00000000 :BAN00023: 23 0.181164 0.225028 2.00000000 :BAN00024: 24 0.209332 0.290999 2.00000000 :BAN00025: 25 0.238484 0.290999 2.00000000 :BAN00026: 26 0.239094 0.321794 2.00000000 :BAN00027: 27 0.264299 0.329103 2.00000000 :BAN00028: 28 0.272759 0.370533 1.96152862 :BAN00029: 29 0.313911 0.400182 1.89382982 :BAN00030: 30 0.314848 0.413447 1.81850457 :BAN00031: 31 0.345528 0.471131 0.21104130 :BAN00032: 32 0.346095 0.484557 0.11509568 :BAN00033: 33 0.420159 0.591260 0.00000000 :BAN00034: 34 0.420279 0.591260 0.00000000 :BAN00035: 35 0.678197 0.857385 0.00000000 :BAN00036: 36 0.679536 0.877181 0.00000000 :BAN00037: 37 0.699262 0.914483 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86480 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5203 6.2582 0.0328 2.1658 4.3545 0.0000 1.3573 1.1892 1.3028 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4879 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1288 0.4582 0.1819 6.1983 0.3011 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.325470 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1499 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1269 0.1494 1.7419 0.1773 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.524849 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094254758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7917853767 = 26.1637803682 sum_i Sigma_oo(i)*n(i)/2= 81.8489910203 *n/2= 81.8836783652 :EORB -0.74849452931 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421130282 Ry :2S 001: 2S -59.345929736 Ry :2PP001: 2P* -51.048004997 Ry :2P 001: 2P -50.130595249 Ry :3S 001: 3S -6.017675344 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.700 0.000 0.000 -865.700 :1S 002: 1S -2322.267770232 Ry :2S 002: 2S -355.324031710 Ry :2PP002: 2P* -332.849175850 Ry :2P 002: 2P -312.674236763 Ry :3S 002: 3S -70.068296814 Ry :3PP002: 3P* -60.830437127 Ry :3P 002: 3P -57.070129837 Ry :3DD002: 3D* -40.781995603 Ry :3D 002: 3D -39.995713366 Ry :4S 002: 4S -11.267738624 Ry :4PP002: 4P* -8.093979779 Ry :4P 002: 4P -7.380544353 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861443 0.000000 14883.097680 14888.959122 :RTO002: 2 114.712493 0.000000 226135.407836 226250.120329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4020460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4076454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000689 :DIS : CHARGE DISTANCE ( 0.0018626 for atom 1 spin 1) 0.0009658 :BIG check (qbig,qrms,qtot) 0.621D-03 0.932D-03 0.966D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37731 DISTAN 0.0000482 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003252 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.5030 Expected 0.0631 Next 0.1611 All 0.6533 :INFO : Bounds 0.814D-01 0.200D+00 0.621D+00 0.814D-01 :DIRM : MEMORY 8/8 RESCALE 5.124 RED 0.503 PRED 0.063 NEXT 0.161 :INFO : DMIXM and Projections 0.814D-01 0.161D+00 :DIRP : |BROYD|= 0.626D-03 |PRATT|= 0.125D-03 ANGLE= 85.9 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.157D-02 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4077335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.741 0.000 0.000 -45.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.741000000 partial forces ------- FeTe.scf0 -------- --------- :ITE779:779. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.34990 *10**21 V / m**2 V20 TOT/SRF= -0.30302 0.00973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17495 0.00000 0.00000 0.17495 0.00000 0.00000 0.00000 0.17495 0.00000 0.00000 0.17495 0.00000 0.00000 0.00000 -0.34990 0.00000 0.00000 -0.34990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10689E+00 :EFG002: EFG = -8.53790 *10**21 V / m**2 V20 TOT/SRF= -7.39404 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26895 0.00000 0.00000 4.26895 0.00000 0.00000 0.00000 4.26895 0.00000 0.00000 4.26895 0.00000 0.00000 0.00000 -8.53790 0.00000 0.00000 -8.53790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.994 0.000 0.000 816.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378207E-03 :DEN : DENSITY INTEGRALS = -12809.039472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64167 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22353 -0.48985 -0.73368 v5,v5c,v5x 0.13017 0.64167 -0.51150 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5293851 -3.5293851 -3.5221485 -3.5221485 -3.5207496 :EIG00006: -3.5191477 -2.2573580 -2.2573327 -2.2561185 -2.2560292 :EIG00011: -2.2558675 -2.2558675 -2.2556231 -2.2556231 -2.2545123 :EIG00016: -2.2544703 -0.4890673 -0.3860286 0.0059150 0.1517897 :EIG00021: 0.1871440 0.1871440 0.2042273 0.2761529 0.2761529 :EIG00026: 0.2851743 0.3165187 0.3705046 0.3891372 0.3891372 :EIG00031: 0.4141679 0.4577930 0.5912503 0.5912503 0.6901400 :EIG00036: 0.7931259 0.7965805 0.8607435 0.8607435 0.8678684 :EIG00041: 1.1333891 1.1475614 1.1559646 1.3368743 1.3368743 :EIG00046: 1.3717503 1.4053457 1.4336623 1.4336623 1.4612115 :EIG00051: 1.5464843 1.5464843 1.6409323 1.6982931 1.7050570 :EIG00056: 1.7050570 1.7075219 1.7298682 1.7628996 1.8655123 :EIG00061: 1.9272210 1.9272210 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155618 0.210274 2.00000000 :BAN00023: 23 0.181162 0.225027 2.00000000 :BAN00024: 24 0.209321 0.290994 2.00000000 :BAN00025: 25 0.238470 0.290994 2.00000000 :BAN00026: 26 0.239083 0.321788 2.00000000 :BAN00027: 27 0.264291 0.329094 2.00000000 :BAN00028: 28 0.272753 0.370514 1.96152074 :BAN00029: 29 0.313900 0.400176 1.89390941 :BAN00030: 30 0.314835 0.413443 1.81849571 :BAN00031: 31 0.345519 0.471121 0.21099423 :BAN00032: 32 0.346086 0.484547 0.11507991 :BAN00033: 33 0.420143 0.591250 0.00000000 :BAN00034: 34 0.420263 0.591250 0.00000000 :BAN00035: 35 0.678194 0.857377 0.00000000 :BAN00036: 36 0.679533 0.877174 0.00000000 :BAN00037: 37 0.699252 0.914482 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86479 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2601 0.0329 2.1656 4.3542 0.0000 1.3556 1.1916 1.3005 2.4124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4879 0.0598 -0.4568 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1293 0.4577 0.1817 6.2003 0.3011 0.0265 0.2238 :VZZ001: EFG INSIDE SPHERE 1 = -0.330741 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7560 9.9766 0.0152 0.6053 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1495 1.7415 0.1770 0.0544 0.2599 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.412918 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.096051515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421241483 Ry :2S 001: 2S -59.346004868 Ry :2PP001: 2P* -51.048085246 Ry :2P 001: 2P -50.130675037 Ry :3S 001: 3S -6.017696312 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.550 0.000 0.000 -863.550 :1S 002: 1S -2322.267798466 Ry :2S 002: 2S -355.324061242 Ry :2PP002: 2P* -332.849205067 Ry :2P 002: 2P -312.674266071 Ry :3S 002: 3S -70.068328831 Ry :3PP002: 3P* -60.830469053 Ry :3P 002: 3P -57.070161801 Ry :3DD002: 3D* -40.782027329 Ry :3D 002: 3D -39.995745116 Ry :4S 002: 4S -11.267766875 Ry :4PP002: 4P* -8.094007472 Ry :4P 002: 4P -7.380571634 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.861003 0.000000 14883.099457 14888.960460 :RTO002: 2 114.706085 0.000000 226135.408685 226250.114771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4077335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004667 :DIS : CHARGE DISTANCE ( 0.0021560 for atom 1 spin 1) 0.0013114 :BIG check (qbig,qrms,qtot) 0.719D-03 0.110D-02 0.131D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37723 DISTAN 0.0001560 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003518 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 2.4138 Expected 0.1611 Next 0.2103 All 1.1080 :INFO : Bounds 0.735D-01 0.200D+00 0.476D+00 0.735D-01 :DIRM : MEMORY 8/8 RESCALE 5.077 RED 2.414 PRED 0.161 NEXT 0.210 :INFO : DMIXM and Projections 0.735D-01 0.210D+00 :DIRP : |BROYD|= 0.303D-02 |PRATT|= 0.362D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.157D-02 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.556 0.000 0.000 -46.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.556000000 partial forces ------- FeTe.scf0 -------- --------- :ITE780:780. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40828E+00 :EFG001: EFG = -0.32793 *10**21 V / m**2 V20 TOT/SRF= -0.28400 0.00991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 -0.32793 0.00000 0.00000 -0.32793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10685E+00 :EFG002: EFG = -8.42122 *10**21 V / m**2 V20 TOT/SRF= -7.29299 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21061 0.00000 0.00000 4.21061 0.00000 0.00000 0.00000 4.21061 0.00000 0.00000 4.21061 0.00000 0.00000 0.00000 -8.42122 0.00000 0.00000 -8.42122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.097 0.000 0.000 812.097 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387355E-03 :DEN : DENSITY INTEGRALS = -12809.040023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22328 -0.48965 -0.73363 v5,v5c,v5x 0.13003 0.64147 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71253 -0.70153 v5,v5c,v5x 0.01100 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291570 -3.5291570 -3.5219286 -3.5219286 -3.5205540 :EIG00006: -3.5189538 -2.2574192 -2.2573939 -2.2561791 -2.2560899 :EIG00011: -2.2559417 -2.2559417 -2.2556973 -2.2556973 -2.2545933 :EIG00016: -2.2545513 -0.4890750 -0.3860428 0.0059365 0.1519382 :EIG00021: 0.1872790 0.1872790 0.2044294 0.2762394 0.2762394 :EIG00026: 0.2853000 0.3166736 0.3707337 0.3892489 0.3892489 :EIG00031: 0.4143815 0.4577603 0.5912795 0.5912795 0.6901603 :EIG00036: 0.7931824 0.7966052 0.8607775 0.8607775 0.8678757 :EIG00041: 1.1333934 1.1475576 1.1559553 1.3369155 1.3369155 :EIG00046: 1.3716951 1.4053205 1.4336284 1.4336284 1.4612271 :EIG00051: 1.5464787 1.5464787 1.6408893 1.6982621 1.7050446 :EIG00056: 1.7050446 1.7075705 1.7298878 1.7628993 1.8655275 :EIG00061: 1.9272390 1.9272390 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155666 0.210323 2.00000000 :BAN00023: 23 0.181224 0.225056 2.00000000 :BAN00024: 24 0.209358 0.291119 2.00000000 :BAN00025: 25 0.238641 0.291119 2.00000000 :BAN00026: 26 0.239246 0.321958 2.00000000 :BAN00027: 27 0.264473 0.329178 2.00000000 :BAN00028: 28 0.272918 0.370743 1.96171617 :BAN00029: 29 0.314095 0.400278 1.89312170 :BAN00030: 30 0.315040 0.413540 1.81846657 :BAN00031: 31 0.345721 0.471194 0.21139455 :BAN00032: 32 0.346287 0.484606 0.11530101 :BAN00033: 33 0.420287 0.591280 0.00000000 :BAN00034: 34 0.420405 0.591280 0.00000000 :BAN00035: 35 0.678220 0.857377 0.00000000 :BAN00036: 36 0.679558 0.877182 0.00000000 :BAN00037: 37 0.699289 0.914526 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5198 6.2588 0.0329 2.1657 4.3542 0.0000 1.3555 1.1912 1.3003 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1990 0.3013 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.334839 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7567 9.9766 0.0152 0.6055 1.1512 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7421 0.1771 0.0544 0.2601 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.408988 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092127020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421209711 Ry :2S 001: 2S -59.345871175 Ry :2PP001: 2P* -51.047964808 Ry :2P 001: 2P -50.130553414 Ry :3S 001: 3S -6.017475665 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.796 0.000 0.000 -859.796 :1S 002: 1S -2322.267888706 Ry :2S 002: 2S -355.324149845 Ry :2PP002: 2P* -332.849293866 Ry :2P 002: 2P -312.674354797 Ry :3S 002: 3S -70.068414717 Ry :3PP002: 3P* -60.830555073 Ry :3P 002: 3P -57.070247622 Ry :3DD002: 3D* -40.782113576 Ry :3D 002: 3D -39.995831305 Ry :4S 002: 4S -11.267842815 Ry :4PP002: 4P* -8.094082453 Ry :4P 002: 4P -7.380645893 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859923 0.000000 14883.100569 14888.960492 :RTO002: 2 114.706929 0.000000 226135.407094 226250.114023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001593 :DIS : CHARGE DISTANCE ( 0.0003790 for atom 1 spin 1) 0.0002691 :BIG check (qbig,qrms,qtot) 0.126D-03 0.206D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37654 DISTAN 0.0000573 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000712 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.2965 Expected 0.2103 Next 0.4471 All 0.2130 :INFO : Bounds 0.147D+00 0.200D+00 0.224D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.784 RED 0.296 PRED 0.210 NEXT 0.447 :INFO : DMIXM and Projections 0.147D+00 0.447D+00 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.251D-03 ANGLE= 122.3 DEGREES :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.669D-03 ANGLE= 69.6 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.699 0.000 0.000 -47.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.699000000 partial forces ------- FeTe.scf0 -------- --------- :ITE781:781. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.33309 *10**21 V / m**2 V20 TOT/SRF= -0.28847 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16655 0.00000 0.00000 0.16655 0.00000 0.00000 0.00000 0.16655 0.00000 0.00000 0.16655 0.00000 0.00000 0.00000 -0.33309 0.00000 0.00000 -0.33309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.45289 *10**21 V / m**2 V20 TOT/SRF= -7.32042 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22644 0.00000 0.00000 4.22644 0.00000 0.00000 0.00000 4.22644 0.00000 0.00000 4.22644 0.00000 0.00000 0.00000 -8.45289 0.00000 0.00000 -8.45289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.435 0.000 0.000 816.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384154E-03 :DEN : DENSITY INTEGRALS = -12809.041597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48977 -0.73367 v5,v5c,v5x 0.13014 0.64160 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71253 -0.70153 v5,v5c,v5x 0.01101 0.71253 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292866 -3.5292866 -3.5220495 -3.5220495 -3.5206634 :EIG00006: -3.5190613 -2.2573649 -2.2573396 -2.2561252 -2.2560359 :EIG00011: -2.2558852 -2.2558852 -2.2556408 -2.2556408 -2.2545347 :EIG00016: -2.2544927 -0.4890693 -0.3860324 0.0059253 0.1518481 :EIG00021: 0.1871974 0.1871974 0.2043089 0.2761882 0.2761882 :EIG00026: 0.2852279 0.3165821 0.3706006 0.3891847 0.3891847 :EIG00031: 0.4142585 0.4577861 0.5912692 0.5912692 0.6901431 :EIG00036: 0.7931449 0.7965937 0.8607571 0.8607571 0.8678690 :EIG00041: 1.1333907 1.1475599 1.1559677 1.3368842 1.3368842 :EIG00046: 1.3717373 1.4053407 1.4336548 1.4336548 1.4612145 :EIG00051: 1.5464862 1.5464862 1.6409090 1.6982852 1.7050517 :EIG00056: 1.7050517 1.7075359 1.7298808 1.7628903 1.8655164 :EIG00061: 1.9272292 1.9272292 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155639 0.210299 2.00000000 :BAN00023: 23 0.181188 0.225039 2.00000000 :BAN00024: 24 0.209341 0.291045 2.00000000 :BAN00025: 25 0.238543 0.291045 2.00000000 :BAN00026: 26 0.239150 0.321858 2.00000000 :BAN00027: 27 0.264362 0.329132 2.00000000 :BAN00028: 28 0.272819 0.370610 1.96159819 :BAN00029: 29 0.313980 0.400219 1.89358495 :BAN00030: 30 0.314919 0.413482 1.81849283 :BAN00031: 31 0.345603 0.471155 0.21114992 :BAN00032: 32 0.346169 0.484576 0.11517411 :BAN00033: 33 0.420207 0.591269 0.00000000 :BAN00034: 34 0.420326 0.591269 0.00000000 :BAN00035: 35 0.678204 0.857380 0.00000000 :BAN00036: 36 0.679543 0.877179 0.00000000 :BAN00037: 37 0.699271 0.914497 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2596 0.0329 2.1657 4.3542 0.0000 1.3555 1.1914 1.3004 2.4122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1817 6.1997 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.332461 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7417 0.1770 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412564 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094061712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421199960 Ry :2S 001: 2S -59.345924413 Ry :2PP001: 2P* -51.048009522 Ry :2P 001: 2P -50.130598893 Ry :3S 001: 3S -6.017599170 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.050 0.000 0.000 -863.050 :1S 002: 1S -2322.267825161 Ry :2S 002: 2S -355.324086155 Ry :2PP002: 2P* -332.849230340 Ry :2P 002: 2P -312.674291232 Ry :3S 002: 3S -70.068349687 Ry :3PP002: 3P* -60.830490084 Ry :3P 002: 3P -57.070182647 Ry :3DD002: 3D* -40.782048717 Ry :3D 002: 3D -39.995766440 Ry :4S 002: 4S -11.267782699 Ry :4PP002: 4P* -8.094022995 Ry :4P 002: 4P -7.380586917 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860708 0.000000 14883.098952 14888.959660 :RTO002: 2 114.706067 0.000000 226135.407145 226250.113212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002684 :DIS : CHARGE DISTANCE ( 0.0018843 for atom 1 spin 1) 0.0010763 :BIG check (qbig,qrms,qtot) 0.628D-03 0.952D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001022 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003021 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 3.2563 Expected 0.4471 Next 0.1165 All 3.9898 :INFO : Bounds 0.735D-01 0.200D+00 0.859D+00 0.735D-01 :DIRM : MEMORY 8/8 RESCALE 4.814 RED 3.256 PRED 0.447 NEXT 0.116 :INFO : DMIXM and Projections 0.735D-01 0.116D+00 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.225D-03 ANGLE= 153.0 DEGREES :DIRB : |BROYD|= 0.373D-03 |PRATT|= 0.134D-02 ANGLE= 133.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.615 0.000 0.000 -46.615 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.615000000 partial forces ------- FeTe.scf0 -------- --------- :ITE782:782. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.33391 *10**21 V / m**2 V20 TOT/SRF= -0.28918 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16696 0.00000 0.00000 0.16696 0.00000 0.00000 0.00000 0.16696 0.00000 0.00000 0.16696 0.00000 0.00000 0.00000 -0.33391 0.00000 0.00000 -0.33391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.45499 *10**21 V / m**2 V20 TOT/SRF= -7.32224 0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22750 0.00000 0.00000 4.22750 0.00000 0.00000 0.00000 4.22750 0.00000 0.00000 4.22750 0.00000 0.00000 0.00000 -8.45499 0.00000 0.00000 -8.45499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.063 0.000 0.000 817.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383669E-03 :DEN : DENSITY INTEGRALS = -12809.041875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64160 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48977 -0.73367 v5,v5c,v5x 0.13014 0.64160 -0.51146 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01101 0.71254 -0.70153 v5,v5c,v5x 0.01101 0.71254 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292987 -3.5292987 -3.5220616 -3.5220616 -3.5206761 :EIG00006: -3.5190740 -2.2573588 -2.2573335 -2.2561190 -2.2560297 :EIG00011: -2.2558787 -2.2558787 -2.2556342 -2.2556342 -2.2545279 :EIG00016: -2.2544860 -0.4890680 -0.3860310 0.0059267 0.1518436 :EIG00021: 0.1871907 0.1871907 0.2043008 0.2761840 0.2761840 :EIG00026: 0.2852198 0.3165720 0.3705900 0.3891788 0.3891788 :EIG00031: 0.4142482 0.4577881 0.5912667 0.5912667 0.6901433 :EIG00036: 0.7931423 0.7965913 0.8607580 0.8607580 0.8678668 :EIG00041: 1.1333901 1.1475604 1.1559673 1.3368836 1.3368836 :EIG00046: 1.3717404 1.4053408 1.4336555 1.4336555 1.4612143 :EIG00051: 1.5464872 1.5464872 1.6409103 1.6982851 1.7050519 :EIG00056: 1.7050519 1.7075347 1.7298801 1.7628918 1.8655177 :EIG00061: 1.9272287 1.9272287 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155639 0.210297 2.00000000 :BAN00023: 23 0.181184 0.225037 2.00000000 :BAN00024: 24 0.209339 0.291038 2.00000000 :BAN00025: 25 0.238535 0.291038 2.00000000 :BAN00026: 26 0.239142 0.321848 2.00000000 :BAN00027: 27 0.264354 0.329126 2.00000000 :BAN00028: 28 0.272811 0.370599 1.96158896 :BAN00029: 29 0.313970 0.400214 1.89361436 :BAN00030: 30 0.314909 0.413478 1.81849412 :BAN00031: 31 0.345592 0.471151 0.21114122 :BAN00032: 32 0.346158 0.484572 0.11516133 :BAN00033: 33 0.420198 0.591267 0.00000000 :BAN00034: 34 0.420318 0.591267 0.00000000 :BAN00035: 35 0.678202 0.857381 0.00000000 :BAN00036: 36 0.679541 0.877180 0.00000000 :BAN00037: 37 0.699269 0.914496 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86486 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2596 0.0329 2.1657 4.3542 0.0000 1.3556 1.1915 1.3004 2.4122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1293 0.4577 0.1817 6.1998 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.332798 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7417 0.1770 0.0544 0.2600 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.412724 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094204529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421205271 Ry :2S 001: 2S -59.345936842 Ry :2PP001: 2P* -51.048021130 Ry :2P 001: 2P -50.130610573 Ry :3S 001: 3S -6.017612042 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.511 0.000 0.000 -863.511 :1S 002: 1S -2322.267814926 Ry :2S 002: 2S -355.324076065 Ry :2PP002: 2P* -332.849220222 Ry :2P 002: 2P -312.674281123 Ry :3S 002: 3S -70.068340099 Ry :3PP002: 3P* -60.830480471 Ry :3P 002: 3P -57.070173072 Ry :3DD002: 3D* -40.782039056 Ry :3D 002: 3D -39.995756790 Ry :4S 002: 4S -11.267775210 Ry :4PP002: 4P* -8.094015698 Ry :4P 002: 4P -7.380579768 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860724 0.000000 14883.098998 14888.959722 :RTO002: 2 114.705859 0.000000 226135.407234 226250.113093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718054 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002999 :DIS : CHARGE DISTANCE ( 0.0019128 for atom 1 spin 1) 0.0011064 :BIG check (qbig,qrms,qtot) 0.638D-03 0.968D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37696 DISTAN 0.0001079 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003053 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 1.0336 Expected 0.1165 Next 0.0533 All 1.0119 :INFO : Bounds 0.726D-01 0.200D+00 0.188D+01 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 4.840 RED 1.034 PRED 0.116 NEXT 0.053 :INFO : DMIXM and Projections 0.726D-01 0.533D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.236D-03 ANGLE= 22.5 DEGREES :DIRB : |BROYD|= 0.271D-02 |PRATT|= 0.134D-02 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.448 0.000 0.000 -46.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.448000000 partial forces ------- FeTe.scf0 -------- --------- :ITE783:783. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40819E+00 :EFG001: EFG = -0.32831 *10**21 V / m**2 V20 TOT/SRF= -0.28433 0.00974 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16416 0.00000 0.00000 0.16416 0.00000 0.00000 0.00000 0.16416 0.00000 0.00000 0.16416 0.00000 0.00000 0.00000 -0.32831 0.00000 0.00000 -0.32831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.42918 *10**21 V / m**2 V20 TOT/SRF= -7.29989 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21459 0.00000 0.00000 4.21459 0.00000 0.00000 0.00000 4.21459 0.00000 0.00000 4.21459 0.00000 0.00000 0.00000 -8.42918 0.00000 0.00000 -8.42918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.661 0.000 0.000 813.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387530E-03 :DEN : DENSITY INTEGRALS = -12809.040066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48979 -0.73363 v5,v5c,v5x 0.13013 0.64158 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292395 -3.5292395 -3.5220112 -3.5220112 -3.5206115 :EIG00006: -3.5190113 -2.2573871 -2.2573617 -2.2561474 -2.2560582 :EIG00011: -2.2559112 -2.2559112 -2.2556667 -2.2556667 -2.2545627 :EIG00016: -2.2545207 -0.4890741 -0.3860370 0.0059173 0.1518626 :EIG00021: 0.1872244 0.1872244 0.2043370 0.2762055 0.2762055 :EIG00026: 0.2852614 0.3166244 0.3706406 0.3892088 0.3892088 :EIG00031: 0.4142956 0.4577769 0.5912807 0.5912807 0.6901409 :EIG00036: 0.7931531 0.7966044 0.8607511 0.8607511 0.8678805 :EIG00041: 1.1333916 1.1475559 1.1559704 1.3368841 1.3368841 :EIG00046: 1.3717252 1.4053408 1.4336526 1.4336526 1.4612155 :EIG00051: 1.5464808 1.5464808 1.6409006 1.6982856 1.7050505 :EIG00056: 1.7050505 1.7075398 1.7298828 1.7628798 1.8655088 :EIG00061: 1.9272295 1.9272295 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155636 0.210303 2.00000000 :BAN00023: 23 0.181202 0.225046 2.00000000 :BAN00024: 24 0.209347 0.291070 2.00000000 :BAN00025: 25 0.238573 0.291070 2.00000000 :BAN00026: 26 0.239180 0.321900 2.00000000 :BAN00027: 27 0.264388 0.329155 2.00000000 :BAN00028: 28 0.272849 0.370650 1.96163343 :BAN00029: 29 0.314018 0.400240 1.89348701 :BAN00030: 30 0.314956 0.413500 1.81849043 :BAN00031: 31 0.345647 0.471172 0.21116461 :BAN00032: 32 0.346214 0.484590 0.11522452 :BAN00033: 33 0.420240 0.591281 0.00000000 :BAN00034: 34 0.420359 0.591281 0.00000000 :BAN00035: 35 0.678211 0.857378 0.00000000 :BAN00036: 36 0.679549 0.877176 0.00000000 :BAN00037: 37 0.699276 0.914500 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2593 0.0329 2.1657 4.3542 0.0000 1.3555 1.1914 1.3004 2.4120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.329566 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7418 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412610 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093536431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421212505 Ry :2S 001: 2S -59.345890056 Ry :2PP001: 2P* -51.047980820 Ry :2P 001: 2P -50.130569694 Ry :3S 001: 3S -6.017547788 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.024 0.000 0.000 -861.024 :1S 002: 1S -2322.267866197 Ry :2S 002: 2S -355.324126868 Ry :2PP002: 2P* -332.849271118 Ry :2P 002: 2P -312.674331988 Ry :3S 002: 3S -70.068388428 Ry :3PP002: 3P* -60.830528924 Ry :3P 002: 3P -57.070221325 Ry :3DD002: 3D* -40.782087764 Ry :3D 002: 3D -39.995805439 Ry :4S 002: 4S -11.267812188 Ry :4PP002: 4P* -8.094051620 Ry :4P 002: 4P -7.380614883 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860675 0.000000 14883.098947 14888.959622 :RTO002: 2 114.706804 0.000000 226135.406291 226250.113094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001602 :DIS : CHARGE DISTANCE ( 0.0004833 for atom 1 spin 1) 0.0003217 :BIG check (qbig,qrms,qtot) 0.161D-03 0.255D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37661 DISTAN 0.0000639 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001074 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.4870 Expected 0.0533 Next 0.1281 All 0.3611 :INFO : Bounds 0.145D+00 0.200D+00 0.781D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 4.712 RED 0.487 PRED 0.053 NEXT 0.128 :INFO : DMIXM and Projections 0.145D+00 0.128D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.272D-03 ANGLE= 126.7 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.964D-03 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.363 0.000 0.000 -47.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.363000000 partial forces ------- FeTe.scf0 -------- --------- :ITE784:784. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40819E+00 :EFG001: EFG = -0.32546 *10**21 V / m**2 V20 TOT/SRF= -0.28186 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16273 0.00000 0.00000 0.16273 0.00000 0.00000 0.00000 0.16273 0.00000 0.00000 0.16273 0.00000 0.00000 0.00000 -0.32546 0.00000 0.00000 -0.32546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.42415 *10**21 V / m**2 V20 TOT/SRF= -7.29553 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21208 0.00000 0.00000 4.21208 0.00000 0.00000 0.00000 4.21208 0.00000 0.00000 4.21208 0.00000 0.00000 0.00000 -8.42415 0.00000 0.00000 -8.42415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.523 0.000 0.000 814.523 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387394E-03 :DEN : DENSITY INTEGRALS = -12809.041533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48977 -0.73365 v5,v5c,v5x 0.13013 0.64159 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292412 -3.5292412 -3.5220129 -3.5220129 -3.5206200 :EIG00006: -3.5190198 -2.2573773 -2.2573519 -2.2561376 -2.2560483 :EIG00011: -2.2559018 -2.2559018 -2.2556574 -2.2556574 -2.2545533 :EIG00016: -2.2545113 -0.4890724 -0.3860352 0.0059206 0.1518634 :EIG00021: 0.1872201 0.1872201 0.2043372 0.2762032 0.2762032 :EIG00026: 0.2852564 0.3166172 0.3706392 0.3892058 0.3892058 :EIG00031: 0.4142960 0.4577804 0.5912805 0.5912805 0.6901409 :EIG00036: 0.7931525 0.7966032 0.8607536 0.8607536 0.8678764 :EIG00041: 1.1333921 1.1475567 1.1559716 1.3368833 1.3368833 :EIG00046: 1.3717301 1.4053419 1.4336540 1.4336540 1.4612147 :EIG00051: 1.5464834 1.5464834 1.6409001 1.6982857 1.7050504 :EIG00056: 1.7050504 1.7075381 1.7298847 1.7628805 1.8655108 :EIG00061: 1.9272300 1.9272300 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155639 0.210305 2.00000000 :BAN00023: 23 0.181200 0.225046 2.00000000 :BAN00024: 24 0.209348 0.291066 2.00000000 :BAN00025: 25 0.238571 0.291066 2.00000000 :BAN00026: 26 0.239178 0.321893 2.00000000 :BAN00027: 27 0.264386 0.329152 2.00000000 :BAN00028: 28 0.272845 0.370648 1.96163049 :BAN00029: 29 0.314014 0.400237 1.89347403 :BAN00030: 30 0.314953 0.413498 1.81849269 :BAN00031: 31 0.345641 0.471171 0.21118215 :BAN00032: 32 0.346207 0.484589 0.11522064 :BAN00033: 33 0.420238 0.591280 0.00000000 :BAN00034: 34 0.420357 0.591280 0.00000000 :BAN00035: 35 0.678210 0.857379 0.00000000 :BAN00036: 36 0.679548 0.877178 0.00000000 :BAN00037: 37 0.699277 0.914500 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2593 0.0329 2.1657 4.3542 0.0000 1.3555 1.1914 1.3004 2.4120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.331527 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7418 0.1770 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412701 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093427891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421172492 Ry :2S 001: 2S -59.345872820 Ry :2PP001: 2P* -51.047960610 Ry :2P 001: 2P -50.130549749 Ry :3S 001: 3S -6.017551788 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.665 0.000 0.000 -861.665 :1S 002: 1S -2322.267853902 Ry :2S 002: 2S -355.324114170 Ry :2PP002: 2P* -332.849258513 Ry :2P 002: 2P -312.674319357 Ry :3S 002: 3S -70.068375241 Ry :3PP002: 3P* -60.830515753 Ry :3P 002: 3P -57.070208161 Ry :3DD002: 3D* -40.782074621 Ry :3D 002: 3D -39.995792296 Ry :4S 002: 4S -11.267801178 Ry :4PP002: 4P* -8.094040871 Ry :4P 002: 4P -7.380604329 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860711 0.000000 14883.098309 14888.959020 :RTO002: 2 114.706512 0.000000 226135.406078 226250.112590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001871 :DIS : CHARGE DISTANCE ( 0.0005185 for atom 1 spin 1) 0.0003528 :BIG check (qbig,qrms,qtot) 0.173D-03 0.276D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0000702 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001183 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.0998 Expected 0.1281 Next 0.1143 All 1.1015 :INFO : Bounds 0.132D+00 0.200D+00 0.875D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 4.595 RED 1.100 PRED 0.128 NEXT 0.114 :INFO : DMIXM and Projections 0.132D+00 0.114D+00 :DIRP : |BROYD|= 0.800D-04 |PRATT|= 0.264D-03 ANGLE= 156.4 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.962D-03 ANGLE= 124.4 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.142 0.000 0.000 -47.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.142 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.142000000 partial forces ------- FeTe.scf0 -------- --------- :ITE785:785. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40819E+00 :EFG001: EFG = -0.32546 *10**21 V / m**2 V20 TOT/SRF= -0.28186 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16273 0.00000 0.00000 0.16273 0.00000 0.00000 0.00000 0.16273 0.00000 0.00000 0.16273 0.00000 0.00000 0.00000 -0.32546 0.00000 0.00000 -0.32546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10688E+00 :EFG002: EFG = -8.42536 *10**21 V / m**2 V20 TOT/SRF= -7.29658 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21268 0.00000 0.00000 4.21268 0.00000 0.00000 0.00000 4.21268 0.00000 0.00000 4.21268 0.00000 0.00000 0.00000 -8.42536 0.00000 0.00000 -8.42536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.779 0.000 0.000 814.779 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387173E-03 :DEN : DENSITY INTEGRALS = -12809.041765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48977 -0.73365 v5,v5c,v5x 0.13014 0.64159 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292449 -3.5292449 -3.5220166 -3.5220166 -3.5206246 :EIG00006: -3.5190244 -2.2573748 -2.2573495 -2.2561352 -2.2560459 :EIG00011: -2.2558992 -2.2558992 -2.2556548 -2.2556548 -2.2545506 :EIG00016: -2.2545086 -0.4890720 -0.3860347 0.0059210 0.1518617 :EIG00021: 0.1872174 0.1872174 0.2043345 0.2762016 0.2762016 :EIG00026: 0.2852535 0.3166135 0.3706357 0.3892036 0.3892036 :EIG00031: 0.4142930 0.4577815 0.5912798 0.5912798 0.6901408 :EIG00036: 0.7931517 0.7966025 0.8607538 0.8607538 0.8678753 :EIG00041: 1.1333920 1.1475571 1.1559718 1.3368828 1.3368828 :EIG00046: 1.3717316 1.4053422 1.4336546 1.4336546 1.4612144 :EIG00051: 1.5464840 1.5464840 1.6409008 1.6982860 1.7050506 :EIG00056: 1.7050506 1.7075372 1.7298847 1.7628809 1.8655112 :EIG00061: 1.9272299 1.9272299 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155639 0.210305 2.00000000 :BAN00023: 23 0.181198 0.225045 2.00000000 :BAN00024: 24 0.209347 0.291064 2.00000000 :BAN00025: 25 0.238568 0.291064 2.00000000 :BAN00026: 26 0.239175 0.321889 2.00000000 :BAN00027: 27 0.264383 0.329150 2.00000000 :BAN00028: 28 0.272842 0.370645 1.96162724 :BAN00029: 29 0.314010 0.400236 1.89348238 :BAN00030: 30 0.314950 0.413496 1.81849344 :BAN00031: 31 0.345637 0.471170 0.21118035 :BAN00032: 32 0.346203 0.484588 0.11521658 :BAN00033: 33 0.420235 0.591280 0.00000000 :BAN00034: 34 0.420355 0.591280 0.00000000 :BAN00035: 35 0.678209 0.857380 0.00000000 :BAN00036: 36 0.679548 0.877179 0.00000000 :BAN00037: 37 0.699277 0.914499 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86490 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2593 0.0329 2.1657 4.3542 0.0000 1.3555 1.1914 1.3004 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.331838 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6054 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4418 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7418 0.1770 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412751 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093470165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421166182 Ry :2S 001: 2S -59.345872341 Ry :2PP001: 2P* -51.047959385 Ry :2P 001: 2P -50.130548590 Ry :3S 001: 3S -6.017555891 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.852 0.000 0.000 -861.852 :1S 002: 1S -2322.267850425 Ry :2S 002: 2S -355.324110653 Ry :2PP002: 2P* -332.849255008 Ry :2P 002: 2P -312.674315848 Ry :3S 002: 3S -70.068371717 Ry :3PP002: 3P* -60.830512227 Ry :3P 002: 3P -57.070204642 Ry :3DD002: 3D* -40.782071093 Ry :3D 002: 3D -39.995788769 Ry :4S 002: 4S -11.267798261 Ry :4PP002: 4P* -8.094038020 Ry :4P 002: 4P -7.380601527 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860728 0.000000 14883.098208 14888.958936 :RTO002: 2 114.706449 0.000000 226135.406101 226250.112550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001994 :DIS : CHARGE DISTANCE ( 0.0005454 for atom 1 spin 1) 0.0003724 :BIG check (qbig,qrms,qtot) 0.182D-03 0.290D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37670 DISTAN 0.0000731 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001240 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 1.0452 Expected 0.1143 Next 0.0785 All 1.0474 :INFO : Bounds 0.126D+00 0.200D+00 0.127D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.488 RED 1.045 PRED 0.114 NEXT 0.079 :INFO : DMIXM and Projections 0.126D+00 0.785D-01 :DIRP : |BROYD|= 0.453D-03 |PRATT|= 0.257D-03 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.960D-03 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.073 0.000 0.000 -47.073 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.073 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.073000000 partial forces ------- FeTe.scf0 -------- --------- :ITE786:786. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.32412 *10**21 V / m**2 V20 TOT/SRF= -0.28070 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16206 0.00000 0.00000 0.16206 0.00000 0.00000 0.00000 0.16206 0.00000 0.00000 0.16206 0.00000 0.00000 0.00000 -0.32412 0.00000 0.00000 -0.32412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.41281 *10**21 V / m**2 V20 TOT/SRF= -7.28571 0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20640 0.00000 0.00000 4.20640 0.00000 0.00000 0.00000 4.20640 0.00000 0.00000 4.20640 0.00000 0.00000 0.00000 -8.41281 0.00000 0.00000 -8.41281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.739 0.000 0.000 813.739 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388674E-03 :DEN : DENSITY INTEGRALS = -12809.040944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48976 0.64157 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22340 -0.48976 -0.73364 v5,v5c,v5x 0.13012 0.64157 -0.51145 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71252 -0.70152 v5,v5c,v5x 0.01100 0.71252 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292292 -3.5292292 -3.5220009 -3.5220009 -3.5206075 :EIG00006: -3.5190073 -2.2573817 -2.2573564 -2.2561420 -2.2560528 :EIG00011: -2.2559072 -2.2559072 -2.2556628 -2.2556628 -2.2545594 :EIG00016: -2.2545174 -0.4890725 -0.3860355 0.0059207 0.1518716 :EIG00021: 0.1872294 0.1872294 0.2043487 0.2762091 0.2762091 :EIG00026: 0.2852650 0.3166286 0.3706521 0.3892128 0.3892128 :EIG00031: 0.4143068 0.4577764 0.5912817 0.5912817 0.6901426 :EIG00036: 0.7931556 0.7966049 0.8607551 0.8607551 0.8678794 :EIG00041: 1.1333916 1.1475547 1.1559702 1.3368862 1.3368862 :EIG00046: 1.3717248 1.4053394 1.4336511 1.4336511 1.4612168 :EIG00051: 1.5464814 1.5464814 1.6408959 1.6982835 1.7050496 :EIG00056: 1.7050496 1.7075425 1.7298846 1.7628797 1.8655104 :EIG00061: 1.9272299 1.9272299 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155640 0.210307 2.00000000 :BAN00023: 23 0.181204 0.225048 2.00000000 :BAN00024: 24 0.209349 0.291074 2.00000000 :BAN00025: 25 0.238581 0.291074 2.00000000 :BAN00026: 26 0.239188 0.321905 2.00000000 :BAN00027: 27 0.264397 0.329157 2.00000000 :BAN00028: 28 0.272856 0.370661 1.96164252 :BAN00029: 29 0.314026 0.400244 1.89343327 :BAN00030: 30 0.314966 0.413505 1.81849052 :BAN00031: 31 0.345654 0.471175 0.21120032 :BAN00032: 32 0.346220 0.484592 0.11523337 :BAN00033: 33 0.420246 0.591282 0.00000000 :BAN00034: 34 0.420365 0.591282 0.00000000 :BAN00035: 35 0.678210 0.857378 0.00000000 :BAN00036: 36 0.679549 0.877178 0.00000000 :BAN00037: 37 0.699278 0.914503 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86491 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2592 0.0329 2.1657 4.3542 0.0000 1.3555 1.1914 1.3004 2.4120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1994 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.331180 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6055 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7418 0.1771 0.0544 0.2600 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412481 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093213105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421212960 Ry :2S 001: 2S -59.345887523 Ry :2PP001: 2P* -51.047978736 Ry :2P 001: 2P -50.130567569 Ry :3S 001: 3S -6.017539658 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.126 0.000 0.000 -861.126 :1S 002: 1S -2322.267858565 Ry :2S 002: 2S -355.324119226 Ry :2PP002: 2P* -332.849263472 Ry :2P 002: 2P -312.674324343 Ry :3S 002: 3S -70.068381056 Ry :3PP002: 3P* -60.830521538 Ry :3P 002: 3P -57.070213968 Ry :3DD002: 3D* -40.782080348 Ry :3D 002: 3D -39.995798031 Ry :4S 002: 4S -11.267806823 Ry :4PP002: 4P* -8.094046434 Ry :4P 002: 4P -7.380609837 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860615 0.000000 14883.098817 14888.959432 :RTO002: 2 114.706501 0.000000 226135.405735 226250.112236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001491 :DIS : CHARGE DISTANCE ( 0.0004518 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.151D-03 0.238D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37659 DISTAN 0.0000561 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001030 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.7993 Expected 0.0785 Next 0.0275 All 0.8264 :INFO : Bounds 0.152D+00 0.200D+00 0.364D+01 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 0.799 PRED 0.079 NEXT 0.027 :INFO : DMIXM and Projections 0.152D+00 0.275D-01 :DIRP : |BROYD|= 0.779D-03 |PRATT|= 0.234D-03 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.959D-03 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.387 0.000 0.000 -47.387 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.387 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.387000000 partial forces ------- FeTe.scf0 -------- --------- :ITE787:787. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.32051 *10**21 V / m**2 V20 TOT/SRF= -0.27757 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16026 0.00000 0.00000 0.16026 0.00000 0.00000 0.00000 0.16026 0.00000 0.00000 0.16026 0.00000 0.00000 0.00000 -0.32051 0.00000 0.00000 -0.32051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.38484 *10**21 V / m**2 V20 TOT/SRF= -7.26149 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19242 0.00000 0.00000 4.19242 0.00000 0.00000 0.00000 4.19242 0.00000 0.00000 4.19242 0.00000 0.00000 0.00000 -8.38484 0.00000 0.00000 -8.38484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.876 0.000 0.000 812.876 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391450E-03 :DEN : DENSITY INTEGRALS = -12809.040073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48974 0.64153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22336 -0.48974 -0.73362 v5,v5c,v5x 0.13010 0.64153 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70152 v5,v5c,v5x 0.01100 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292083 -3.5292083 -3.5219799 -3.5219799 -3.5205878 :EIG00006: -3.5189876 -2.2573857 -2.2573604 -2.2561459 -2.2560566 :EIG00011: -2.2559135 -2.2559135 -2.2556691 -2.2556691 -2.2545673 :EIG00016: -2.2545253 -0.4890723 -0.3860358 0.0059225 0.1518874 :EIG00021: 0.1872451 0.1872451 0.2043699 0.2762190 0.2762190 :EIG00026: 0.2852791 0.3166468 0.3706756 0.3892248 0.3892248 :EIG00031: 0.4143258 0.4577706 0.5912837 0.5912837 0.6901454 :EIG00036: 0.7931601 0.7966072 0.8607592 0.8607592 0.8678834 :EIG00041: 1.1333903 1.1475512 1.1559679 1.3368910 1.3368910 :EIG00046: 1.3717169 1.4053349 1.4336462 1.4336462 1.4612202 :EIG00051: 1.5464786 1.5464786 1.6408869 1.6982791 1.7050477 :EIG00056: 1.7050477 1.7075500 1.7298850 1.7628778 1.8655103 :EIG00061: 1.9272297 1.9272297 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155645 0.210311 2.00000000 :BAN00023: 23 0.181211 0.225052 2.00000000 :BAN00024: 24 0.209352 0.291089 2.00000000 :BAN00025: 25 0.238599 0.291089 2.00000000 :BAN00026: 26 0.239206 0.321924 2.00000000 :BAN00027: 27 0.264417 0.329166 2.00000000 :BAN00028: 28 0.272874 0.370685 1.96166351 :BAN00029: 29 0.314047 0.400255 1.89335242 :BAN00030: 30 0.314987 0.413516 1.81848949 :BAN00031: 31 0.345676 0.471183 0.21123959 :BAN00032: 32 0.346242 0.484598 0.11525499 :BAN00033: 33 0.420259 0.591284 0.00000000 :BAN00034: 34 0.420378 0.591284 0.00000000 :BAN00035: 35 0.678210 0.857377 0.00000000 :BAN00036: 36 0.679548 0.877177 0.00000000 :BAN00037: 37 0.699281 0.914507 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271783 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2591 0.0329 2.1657 4.3542 0.0000 1.3555 1.1913 1.3004 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4878 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1993 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.331141 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6055 1.1510 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2558 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.412072 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092775934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421300412 Ry :2S 001: 2S -59.345923046 Ry :2PP001: 2P* -51.048021175 Ry :2P 001: 2P -50.130609389 Ry :3S 001: 3S -6.017519346 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.576 0.000 0.000 -860.576 :1S 002: 1S -2322.267861886 Ry :2S 002: 2S -355.324123173 Ry :2PP002: 2P* -332.849267262 Ry :2P 002: 2P -312.674328178 Ry :3S 002: 3S -70.068386308 Ry :3PP002: 3P* -60.830526736 Ry :3P 002: 3P -57.070219213 Ry :3DD002: 3D* -40.782085443 Ry :3D 002: 3D -39.995803144 Ry :4S 002: 4S -11.267812780 Ry :4PP002: 4P* -8.094052350 Ry :4P 002: 4P -7.380615733 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860437 0.000000 14883.099828 14888.960264 :RTO002: 2 114.706346 0.000000 226135.404961 226250.111307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000904 :DIS : CHARGE DISTANCE ( 0.0004055 for atom 1 spin 1) 0.0002480 :BIG check (qbig,qrms,qtot) 0.135D-03 0.208D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0000277 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000851 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.6808 Expected 0.0275 Next 0.0683 All 0.8107 :INFO : Bounds 0.188D+00 0.200D+00 0.147D+01 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 4.323 RED 0.681 PRED 0.027 NEXT 0.068 :INFO : DMIXM and Projections 0.188D+00 0.683D-01 :DIRP : |BROYD|= 0.750D-03 |PRATT|= 0.140D-03 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.231D-02 |PRATT|= 0.958D-03 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.700 0.000 0.000 -47.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.700000000 partial forces ------- FeTe.scf0 -------- --------- :ITE788:788. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.31654 *10**21 V / m**2 V20 TOT/SRF= -0.27413 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15827 0.00000 0.00000 0.15827 0.00000 0.00000 0.00000 0.15827 0.00000 0.00000 0.15827 0.00000 0.00000 0.00000 -0.31654 0.00000 0.00000 -0.31654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.35385 *10**21 V / m**2 V20 TOT/SRF= -7.23465 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17692 0.00000 0.00000 4.17692 0.00000 0.00000 0.00000 4.17692 0.00000 0.00000 4.17692 0.00000 0.00000 0.00000 -8.35385 0.00000 0.00000 -8.35385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.224 0.000 0.000 812.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394204E-03 :DEN : DENSITY INTEGRALS = -12809.039806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48972 -0.73360 v5,v5c,v5x 0.13008 0.64150 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291720 -3.5291720 -3.5219434 -3.5219434 -3.5205518 :EIG00006: -3.5189515 -2.2573926 -2.2573673 -2.2561526 -2.2560634 :EIG00011: -2.2559237 -2.2559237 -2.2556793 -2.2556793 -2.2545794 :EIG00016: -2.2545374 -0.4890734 -0.3860377 0.0059252 0.1519094 :EIG00021: 0.1872680 0.1872680 0.2044008 0.2762338 0.2762338 :EIG00026: 0.2853023 0.3166753 0.3707120 0.3892442 0.3892442 :EIG00031: 0.4143581 0.4577658 0.5912901 0.5912901 0.6901474 :EIG00036: 0.7931676 0.7966124 0.8607639 0.8607639 0.8678870 :EIG00041: 1.1333906 1.1475493 1.1559675 1.3368958 1.3368958 :EIG00046: 1.3717087 1.4053314 1.4336418 1.4336418 1.4612224 :EIG00051: 1.5464773 1.5464773 1.6408777 1.6982754 1.7050457 :EIG00056: 1.7050457 1.7075578 1.7298880 1.7628746 1.8655108 :EIG00061: 1.9272319 1.9272319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155652 0.210319 2.00000000 :BAN00023: 23 0.181222 0.225058 2.00000000 :BAN00024: 24 0.209359 0.291110 2.00000000 :BAN00025: 25 0.238627 0.291110 2.00000000 :BAN00026: 26 0.239233 0.321955 2.00000000 :BAN00027: 27 0.264445 0.329182 2.00000000 :BAN00028: 28 0.272901 0.370721 1.96169419 :BAN00029: 29 0.314080 0.400273 1.89323863 :BAN00030: 30 0.315021 0.413532 1.81848721 :BAN00031: 31 0.345710 0.471196 0.21128907 :BAN00032: 32 0.346276 0.484609 0.11529090 :BAN00033: 33 0.420283 0.591290 0.00000000 :BAN00034: 34 0.420402 0.591290 0.00000000 :BAN00035: 35 0.678214 0.857376 0.00000000 :BAN00036: 36 0.679552 0.877178 0.00000000 :BAN00037: 37 0.699286 0.914513 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4507 6.5199 6.2589 0.0329 2.1657 4.3542 0.0000 1.3554 1.1913 1.3003 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3706 0.1294 0.4577 0.1818 6.1991 0.3013 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.330599 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6055 1.1511 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7420 0.1771 0.0544 0.2601 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.411513 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092068626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8256714703 = 26.1675075967 sum_i Sigma_oo(i)*n(i)/2= 81.8731302336 *n/2= 81.9024928674 :EORB -0.746279046038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421343603 Ry :2S 001: 2S -59.345923356 Ry :2PP001: 2P* -51.048027033 Ry :2P 001: 2P -50.130614752 Ry :3S 001: 3S -6.017482379 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.124 0.000 0.000 -860.124 :1S 002: 1S -2322.267874040 Ry :2S 002: 2S -355.324135260 Ry :2PP002: 2P* -332.849279346 Ry :2P 002: 2P -312.674340259 Ry :3S 002: 3S -70.068398087 Ry :3PP002: 3P* -60.830538531 Ry :3P 002: 3P -57.070230980 Ry :3DD002: 3D* -40.782097274 Ry :3D 002: 3D -39.995814967 Ry :4S 002: 4S -11.267822973 Ry :4PP002: 4P* -8.094062370 Ry :4P 002: 4P -7.380625626 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.860271 0.000000 14883.100424 14888.960695 :RTO002: 2 114.706394 0.000000 226135.404368 226250.110762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0003929 for atom 1 spin 1) 0.0001990 :BIG check (qbig,qrms,qtot) 0.131D-03 0.196D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37624 DISTAN 0.0000082 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000686 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.6072 Expected 0.0683 Next 0.0697 All 0.7985 :INFO : Bounds 0.235D+00 0.200D+00 0.144D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.485 RED 0.607 PRED 0.068 NEXT 0.070 :INFO : DMIXM and Projections 0.200D+00 0.697D-01 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.456D-04 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.795D-04 |PRATT|= 0.815D-03 ANGLE= 76.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.900 0.000 0.000 -47.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.900000000 partial forces ------- FeTe.scf0 -------- --------- :ITE789:789. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.31736 *10**21 V / m**2 V20 TOT/SRF= -0.27484 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15868 0.00000 0.00000 0.15868 0.00000 0.00000 0.00000 0.15868 0.00000 0.00000 0.15868 0.00000 0.00000 0.00000 -0.31736 0.00000 0.00000 -0.31736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.35406 *10**21 V / m**2 V20 TOT/SRF= -7.23483 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17703 0.00000 0.00000 4.17703 0.00000 0.00000 0.00000 4.17703 0.00000 0.00000 4.17703 0.00000 0.00000 0.00000 -8.35406 0.00000 0.00000 -8.35406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.719 0.000 0.000 812.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394049E-03 :DEN : DENSITY INTEGRALS = -12809.040152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48972 -0.73360 v5,v5c,v5x 0.13009 0.64151 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291694 -3.5291694 -3.5219408 -3.5219408 -3.5205492 :EIG00006: -3.5189489 -2.2573912 -2.2573659 -2.2561512 -2.2560620 :EIG00011: -2.2559222 -2.2559222 -2.2556778 -2.2556778 -2.2545779 :EIG00016: -2.2545358 -0.4890734 -0.3860378 0.0059267 0.1519111 :EIG00021: 0.1872689 0.1872689 0.2044027 0.2762345 0.2762345 :EIG00026: 0.2853040 0.3166766 0.3707143 0.3892454 0.3892454 :EIG00031: 0.4143605 0.4577675 0.5912910 0.5912910 0.6901473 :EIG00036: 0.7931681 0.7966127 0.8607651 0.8607651 0.8678861 :EIG00041: 1.1333916 1.1475504 1.1559680 1.3368958 1.3368958 :EIG00046: 1.3717098 1.4053317 1.4336423 1.4336423 1.4612217 :EIG00051: 1.5464785 1.5464785 1.6408785 1.6982756 1.7050459 :EIG00056: 1.7050459 1.7075578 1.7298890 1.7628752 1.8655117 :EIG00061: 1.9272327 1.9272327 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155653 0.210321 2.00000000 :BAN00023: 23 0.181223 0.225057 2.00000000 :BAN00024: 24 0.209360 0.291111 2.00000000 :BAN00025: 25 0.238628 0.291111 2.00000000 :BAN00026: 26 0.239235 0.321956 2.00000000 :BAN00027: 27 0.264447 0.329184 2.00000000 :BAN00028: 28 0.272903 0.370724 1.96169507 :BAN00029: 29 0.314082 0.400274 1.89323324 :BAN00030: 30 0.315023 0.413533 1.81848745 :BAN00031: 31 0.345712 0.471197 0.21129184 :BAN00032: 32 0.346278 0.484610 0.11529240 :BAN00033: 33 0.420285 0.591291 0.00000000 :BAN00034: 34 0.420404 0.591291 0.00000000 :BAN00035: 35 0.678215 0.857378 0.00000000 :BAN00036: 36 0.679553 0.877179 0.00000000 :BAN00037: 37 0.699288 0.914514 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2605 0.0328 2.1656 4.3544 0.0000 1.3587 1.1892 1.3014 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2007 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.433531 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7409 0.1772 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.490419 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095152031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421334932 Ry :2S 001: 2S -59.345917027 Ry :2PP001: 2P* -51.048020363 Ry :2P 001: 2P -50.130608114 Ry :3S 001: 3S -6.017479622 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.492 0.000 0.000 -860.492 :1S 002: 1S -2322.267873270 Ry :2S 002: 2S -355.324134152 Ry :2PP002: 2P* -332.849278313 Ry :2P 002: 2P -312.674339204 Ry :3S 002: 3S -70.068396367 Ry :3PP002: 3P* -60.830536835 Ry :3P 002: 3P -57.070229265 Ry :3DD002: 3D* -40.782095625 Ry :3D 002: 3D -39.995813311 Ry :4S 002: 4S -11.267821281 Ry :4PP002: 4P* -8.094060721 Ry :4P 002: 4P -7.380624006 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858881 0.000000 14883.100381 14888.959262 :RTO002: 2 114.703421 0.000000 226135.404529 226250.107950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010239 :DIS : CHARGE DISTANCE ( 0.0012527 for atom 1 spin 1) 0.0011383 :BIG check (qbig,qrms,qtot) 0.418D-03 0.809D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0001776 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002501 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 15.5752 Expected 0.0697 Next 0.0247 All 3.8414 :INFO : Bounds 0.100D+00 0.200D+00 0.405D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.536 RED 15.575 PRED 0.070 NEXT 0.025 :INFO : DMIXM and Projections 0.100D+00 0.247D-01 :DIRP : |BROYD|= 0.336D-04 |PRATT|= 0.501D-03 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.157D-02 ANGLE= 118.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.773 0.000 0.000 -47.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.773000000 partial forces ------- FeTe.scf0 -------- --------- :ITE790:790. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.31745 *10**21 V / m**2 V20 TOT/SRF= -0.27492 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15872 0.00000 0.00000 0.15872 0.00000 0.00000 0.00000 0.15872 0.00000 0.00000 0.15872 0.00000 0.00000 0.00000 -0.31745 0.00000 0.00000 -0.31745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.35471 *10**21 V / m**2 V20 TOT/SRF= -7.23539 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17735 0.00000 0.00000 4.17735 0.00000 0.00000 0.00000 4.17735 0.00000 0.00000 4.17735 0.00000 0.00000 0.00000 -8.35471 0.00000 0.00000 -8.35471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.566 0.000 0.000 812.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394044E-03 :DEN : DENSITY INTEGRALS = -12809.039787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48971 -0.73360 v5,v5c,v5x 0.13008 0.64150 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291744 -3.5291744 -3.5219459 -3.5219459 -3.5205552 :EIG00006: -3.5189549 -2.2573910 -2.2573657 -2.2561510 -2.2560618 :EIG00011: -2.2559217 -2.2559217 -2.2556773 -2.2556773 -2.2545773 :EIG00016: -2.2545353 -0.4890729 -0.3860374 0.0059267 0.1519103 :EIG00021: 0.1872671 0.1872671 0.2044006 0.2762332 0.2762332 :EIG00026: 0.2853006 0.3166730 0.3707108 0.3892432 0.3892432 :EIG00031: 0.4143564 0.4577664 0.5912889 0.5912889 0.6901481 :EIG00036: 0.7931674 0.7966113 0.8607655 0.8607655 0.8678861 :EIG00041: 1.1333906 1.1475497 1.1559667 1.3368967 1.3368967 :EIG00046: 1.3717090 1.4053307 1.4336414 1.4336414 1.4612225 :EIG00051: 1.5464777 1.5464777 1.6408781 1.6982746 1.7050457 :EIG00056: 1.7050457 1.7075586 1.7298878 1.7628761 1.8655120 :EIG00061: 1.9272320 1.9272320 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155653 0.210319 2.00000000 :BAN00023: 23 0.181222 0.225057 2.00000000 :BAN00024: 24 0.209359 0.291109 2.00000000 :BAN00025: 25 0.238626 0.291109 2.00000000 :BAN00026: 26 0.239232 0.321952 2.00000000 :BAN00027: 27 0.264445 0.329181 2.00000000 :BAN00028: 28 0.272900 0.370720 1.96169292 :BAN00029: 29 0.314079 0.400272 1.89323880 :BAN00030: 30 0.315020 0.413532 1.81848763 :BAN00031: 31 0.345708 0.471195 0.21129277 :BAN00032: 32 0.346274 0.484608 0.11528788 :BAN00033: 33 0.420281 0.591289 0.00000000 :BAN00034: 34 0.420400 0.591289 0.00000000 :BAN00035: 35 0.678213 0.857377 0.00000000 :BAN00036: 36 0.679551 0.877178 0.00000000 :BAN00037: 37 0.699286 0.914514 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2605 0.0328 2.1656 4.3544 0.0000 1.3587 1.1892 1.3014 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2007 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.433851 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7409 0.1772 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.490484 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095249404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421358591 Ry :2S 001: 2S -59.345934621 Ry :2PP001: 2P* -51.048038862 Ry :2P 001: 2P -50.130626531 Ry :3S 001: 3S -6.017485499 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.388 0.000 0.000 -860.388 :1S 002: 1S -2322.267870023 Ry :2S 002: 2S -355.324131329 Ry :2PP002: 2P* -332.849275394 Ry :2P 002: 2P -312.674336314 Ry :3S 002: 3S -70.068394519 Ry :3PP002: 3P* -60.830534947 Ry :3P 002: 3P -57.070227419 Ry :3DD002: 3D* -40.782093653 Ry :3D 002: 3D -39.995811354 Ry :4S 002: 4S -11.267820601 Ry :4PP002: 4P* -8.094060099 Ry :4P 002: 4P -7.380623433 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858851 0.000000 14883.100674 14888.959525 :RTO002: 2 114.703341 0.000000 226135.404484 226250.107825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010284 :DIS : CHARGE DISTANCE ( 0.0012582 for atom 1 spin 1) 0.0011433 :BIG check (qbig,qrms,qtot) 0.419D-03 0.813D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0001781 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002540 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 1.0094 Expected 0.0247 Next 0.0135 All 1.0144 :INFO : Bounds 0.986D-01 0.200D+00 0.742D+01 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 1.009 PRED 0.025 NEXT 0.013 :INFO : DMIXM and Projections 0.986D-01 0.135D-01 :DIRP : |BROYD|= 0.516D-04 |PRATT|= 0.475D-03 ANGLE= 50.6 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.156D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.822 0.000 0.000 -47.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.822000000 partial forces ------- FeTe.scf0 -------- --------- :ITE791:791. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.31792 *10**21 V / m**2 V20 TOT/SRF= -0.27533 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15896 0.00000 0.00000 0.15896 0.00000 0.00000 0.00000 0.15896 0.00000 0.00000 0.15896 0.00000 0.00000 0.00000 -0.31792 0.00000 0.00000 -0.31792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.35561 *10**21 V / m**2 V20 TOT/SRF= -7.23617 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17781 0.00000 0.00000 4.17781 0.00000 0.00000 0.00000 4.17781 0.00000 0.00000 4.17781 0.00000 0.00000 0.00000 -8.35561 0.00000 0.00000 -8.35561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.686 0.000 0.000 812.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393956E-03 :DEN : DENSITY INTEGRALS = -12809.040162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48972 -0.73360 v5,v5c,v5x 0.13009 0.64151 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291703 -3.5291703 -3.5219417 -3.5219417 -3.5205488 :EIG00006: -3.5189485 -2.2573915 -2.2573662 -2.2561515 -2.2560623 :EIG00011: -2.2559224 -2.2559224 -2.2556779 -2.2556779 -2.2545779 :EIG00016: -2.2545359 -0.4890734 -0.3860377 0.0059264 0.1519102 :EIG00021: 0.1872686 0.1872686 0.2044016 0.2762343 0.2762343 :EIG00026: 0.2853041 0.3166767 0.3707131 0.3892452 0.3892452 :EIG00031: 0.4143595 0.4577675 0.5912910 0.5912910 0.6901473 :EIG00036: 0.7931680 0.7966129 0.8607647 0.8607647 0.8678864 :EIG00041: 1.1333918 1.1475504 1.1559679 1.3368957 1.3368957 :EIG00046: 1.3717098 1.4053319 1.4336424 1.4336424 1.4612217 :EIG00051: 1.5464784 1.5464784 1.6408790 1.6982759 1.7050460 :EIG00056: 1.7050460 1.7075578 1.7298889 1.7628754 1.8655117 :EIG00061: 1.9272326 1.9272326 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155653 0.210320 2.00000000 :BAN00023: 23 0.181223 0.225057 2.00000000 :BAN00024: 24 0.209360 0.291111 2.00000000 :BAN00025: 25 0.238628 0.291111 2.00000000 :BAN00026: 26 0.239234 0.321956 2.00000000 :BAN00027: 27 0.264446 0.329184 2.00000000 :BAN00028: 28 0.272902 0.370722 1.96169421 :BAN00029: 29 0.314081 0.400274 1.89324064 :BAN00030: 30 0.315022 0.413533 1.81848647 :BAN00031: 31 0.345712 0.471197 0.21128722 :BAN00032: 32 0.346278 0.484610 0.11529146 :BAN00033: 33 0.420285 0.591291 0.00000000 :BAN00034: 34 0.420404 0.591291 0.00000000 :BAN00035: 35 0.678215 0.857378 0.00000000 :BAN00036: 36 0.679553 0.877179 0.00000000 :BAN00037: 37 0.699287 0.914514 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2605 0.0328 2.1656 4.3544 0.0000 1.3587 1.1893 1.3014 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2007 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.433199 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7409 0.1772 0.0544 0.2595 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.490405 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095169599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421330155 Ry :2S 001: 2S -59.345914761 Ry :2PP001: 2P* -51.048017764 Ry :2P 001: 2P -50.130605545 Ry :3S 001: 3S -6.017480089 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.471 0.000 0.000 -860.471 :1S 002: 1S -2322.267873857 Ry :2S 002: 2S -355.324134686 Ry :2PP002: 2P* -332.849278859 Ry :2P 002: 2P -312.674339747 Ry :3S 002: 3S -70.068396791 Ry :3PP002: 3P* -60.830537265 Ry :3P 002: 3P -57.070229690 Ry :3DD002: 3D* -40.782096063 Ry :3D 002: 3D -39.995813747 Ry :4S 002: 4S -11.267821517 Ry :4PP002: 4P* -8.094060945 Ry :4P 002: 4P -7.380624220 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858886 0.000000 14883.100330 14888.959217 :RTO002: 2 114.703434 0.000000 226135.404562 226250.107996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010250 :DIS : CHARGE DISTANCE ( 0.0012540 for atom 1 spin 1) 0.0011395 :BIG check (qbig,qrms,qtot) 0.418D-03 0.810D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37626 DISTAN 0.0001771 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002492 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.9875 Expected 0.0135 Next 0.1218 All 0.9820 :INFO : Bounds 0.100D+00 0.200D+00 0.821D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 0.988 PRED 0.013 NEXT 0.122 :INFO : DMIXM and Projections 0.100D+00 0.122D+00 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.463D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.155D-02 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.785 0.000 0.000 -47.785 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.785 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.785000000 partial forces ------- FeTe.scf0 -------- --------- :ITE792:792. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40820E+00 :EFG001: EFG = -0.31919 *10**21 V / m**2 V20 TOT/SRF= -0.27643 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15960 0.00000 0.00000 0.15960 0.00000 0.00000 0.00000 0.15960 0.00000 0.00000 0.15960 0.00000 0.00000 0.00000 -0.31919 0.00000 0.00000 -0.31919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10687E+00 :EFG002: EFG = -8.36383 *10**21 V / m**2 V20 TOT/SRF= -7.24329 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18191 0.00000 0.00000 4.18191 0.00000 0.00000 0.00000 4.18191 0.00000 0.00000 4.18191 0.00000 0.00000 0.00000 -8.36383 0.00000 0.00000 -8.36383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.153 0.000 0.000 813.153 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392926E-03 :DEN : DENSITY INTEGRALS = -12809.042958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48973 0.64153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22334 -0.48973 -0.73361 v5,v5c,v5x 0.13010 0.64153 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291397 -3.5291397 -3.5219107 -3.5219107 -3.5205106 :EIG00006: -3.5189102 -2.2573961 -2.2573708 -2.2561563 -2.2560670 :EIG00011: -2.2559276 -2.2559276 -2.2556832 -2.2556832 -2.2545828 :EIG00016: -2.2545408 -0.4890760 -0.3860400 0.0059260 0.1519160 :EIG00021: 0.1872799 0.1872799 0.2044149 0.2762427 0.2762427 :EIG00026: 0.2853249 0.3166994 0.3707334 0.3892591 0.3892591 :EIG00031: 0.4143851 0.4577724 0.5913029 0.5913029 0.6901441 :EIG00036: 0.7931741 0.7966215 0.8607616 0.8607616 0.8678861 :EIG00041: 1.1333986 1.1475549 1.1559740 1.3368924 1.3368924 :EIG00046: 1.3717132 1.4053378 1.4336468 1.4336468 1.4612177 :EIG00051: 1.5464831 1.5464831 1.6408834 1.6982814 1.7050477 :EIG00056: 1.7050477 1.7075545 1.7298957 1.7628734 1.8655119 :EIG00061: 1.9272373 1.9272373 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155655 0.210329 2.00000000 :BAN00023: 23 0.181229 0.225060 2.00000000 :BAN00024: 24 0.209369 0.291122 2.00000000 :BAN00025: 25 0.238645 0.291122 2.00000000 :BAN00026: 26 0.239251 0.321979 2.00000000 :BAN00027: 27 0.264457 0.329201 2.00000000 :BAN00028: 28 0.272917 0.370743 1.96170800 :BAN00029: 29 0.314102 0.400285 1.89321520 :BAN00030: 30 0.315041 0.413541 1.81847792 :BAN00031: 31 0.345736 0.471210 0.21128062 :BAN00032: 32 0.346302 0.484622 0.11531827 :BAN00033: 33 0.420310 0.591303 0.00000000 :BAN00034: 34 0.420429 0.591303 0.00000000 :BAN00035: 35 0.678225 0.857383 0.00000000 :BAN00036: 36 0.679563 0.877183 0.00000000 :BAN00037: 37 0.699294 0.914515 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3545 0.0000 1.3587 1.1893 1.3014 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0622 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2006 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.430769 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1496 1.7409 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489887 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094612373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421125756 Ry :2S 001: 2S -59.345778518 Ry :2PP001: 2P* -51.047871976 Ry :2P 001: 2P -50.130460618 Ry :3S 001: 3S -6.017443855 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.736 0.000 0.000 -860.736 :1S 002: 1S -2322.267895017 Ry :2S 002: 2S -355.324153391 Ry :2PP002: 2P* -332.849298115 Ry :2P 002: 2P -312.674358841 Ry :3S 002: 3S -70.068410121 Ry :3PP002: 3P* -60.830550825 Ry :3P 002: 3P -57.070243012 Ry :3DD002: 3D* -40.782110071 Ry :3D 002: 3D -39.995827673 Ry :4S 002: 4S -11.267828146 Ry :4PP002: 4P* -8.094067236 Ry :4P 002: 4P -7.380630224 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859057 0.000000 14883.097981 14888.957038 :RTO002: 2 114.703987 0.000000 226135.405044 226250.109031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009825 :DIS : CHARGE DISTANCE ( 0.0012336 for atom 1 spin 1) 0.0011081 :BIG check (qbig,qrms,qtot) 0.411D-03 0.789D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37633 DISTAN 0.0001658 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002246 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9191 Expected 0.1218 Next 0.0989 All 0.9045 :INFO : Bounds 0.111D+00 0.200D+00 0.101D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.128 RED 0.919 PRED 0.122 NEXT 0.099 :INFO : DMIXM and Projections 0.111D+00 0.989D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.473D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.452D-03 |PRATT|= 0.155D-02 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275567 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.583 0.000 0.000 -47.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.583000000 partial forces ------- FeTe.scf0 -------- --------- :ITE793:793. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40821E+00 :EFG001: EFG = -0.31923 *10**21 V / m**2 V20 TOT/SRF= -0.27646 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15962 0.00000 0.00000 0.15962 0.00000 0.00000 0.00000 0.15962 0.00000 0.00000 0.15962 0.00000 0.00000 0.00000 -0.31923 0.00000 0.00000 -0.31923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.36820 *10**21 V / m**2 V20 TOT/SRF= -7.24708 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18410 0.00000 0.00000 4.18410 0.00000 0.00000 0.00000 4.18410 0.00000 0.00000 4.18410 0.00000 0.00000 0.00000 -8.36820 0.00000 0.00000 -8.36820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.256 0.000 0.000 812.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392721E-03 :DEN : DENSITY INTEGRALS = -12809.042917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48972 0.64151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48972 -0.73362 v5,v5c,v5x 0.13009 0.64151 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70152 v5,v5c,v5x 0.01100 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291395 -3.5291395 -3.5219106 -3.5219106 -3.5205108 :EIG00006: -3.5189104 -2.2574008 -2.2573755 -2.2561610 -2.2560718 :EIG00011: -2.2559315 -2.2559315 -2.2556870 -2.2556870 -2.2545863 :EIG00016: -2.2545443 -0.4890756 -0.3860398 0.0059258 0.1519197 :EIG00021: 0.1872826 0.1872826 0.2044187 0.2762441 0.2762441 :EIG00026: 0.2853247 0.3167005 0.3707352 0.3892596 0.3892596 :EIG00031: 0.4143866 0.4577677 0.5913003 0.5913003 0.6901470 :EIG00036: 0.7931763 0.7966204 0.8607624 0.8607624 0.8678865 :EIG00041: 1.1333978 1.1475533 1.1559704 1.3368964 1.3368964 :EIG00046: 1.3717083 1.4053347 1.4336429 1.4336429 1.4612207 :EIG00051: 1.5464809 1.5464809 1.6408820 1.6982778 1.7050470 :EIG00056: 1.7050470 1.7075579 1.7298940 1.7628765 1.8655132 :EIG00061: 1.9272367 1.9272367 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155655 0.210327 2.00000000 :BAN00023: 23 0.181230 0.225060 2.00000000 :BAN00024: 24 0.209367 0.291124 2.00000000 :BAN00025: 25 0.238647 0.291124 2.00000000 :BAN00026: 26 0.239253 0.321980 2.00000000 :BAN00027: 27 0.264461 0.329199 2.00000000 :BAN00028: 28 0.272920 0.370745 1.96171224 :BAN00029: 29 0.314104 0.400286 1.89320462 :BAN00030: 30 0.315044 0.413543 1.81847108 :BAN00031: 31 0.345738 0.471209 0.21129316 :BAN00032: 32 0.346304 0.484620 0.11531891 :BAN00033: 33 0.420310 0.591300 0.00000000 :BAN00034: 34 0.420428 0.591300 0.00000000 :BAN00035: 35 0.678224 0.857381 0.00000000 :BAN00036: 36 0.679562 0.877182 0.00000000 :BAN00037: 37 0.699292 0.914517 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3545 0.0000 1.3587 1.1892 1.3014 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2006 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.430851 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7409 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489826 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094659310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421109604 Ry :2S 001: 2S -59.345775720 Ry :2PP001: 2P* -51.047867647 Ry :2P 001: 2P -50.130456422 Ry :3S 001: 3S -6.017444499 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.075 0.000 0.000 -860.075 :1S 002: 1S -2322.267893728 Ry :2S 002: 2S -355.324152981 Ry :2PP002: 2P* -332.849297487 Ry :2P 002: 2P -312.674358277 Ry :3S 002: 3S -70.068411995 Ry :3PP002: 3P* -60.830552604 Ry :3P 002: 3P -57.070244884 Ry :3DD002: 3D* -40.782111650 Ry :3D 002: 3D -39.995829285 Ry :4S 002: 4S -11.267832097 Ry :4PP002: 4P* -8.094071254 Ry :4P 002: 4P -7.380634305 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858972 0.000000 14883.097904 14888.956876 :RTO002: 2 114.703947 0.000000 226135.404895 226250.108842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009555 :DIS : CHARGE DISTANCE ( 0.0011876 for atom 1 spin 1) 0.0010715 :BIG check (qbig,qrms,qtot) 0.396D-03 0.762D-03 0.107D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37633 DISTAN 0.0001607 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002211 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9770 Expected 0.0989 Next 0.0540 All 0.9831 :INFO : Bounds 0.113D+00 0.200D+00 0.185D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.075 RED 0.977 PRED 0.099 NEXT 0.054 :INFO : DMIXM and Projections 0.113D+00 0.540D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.460D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.755D-03 |PRATT|= 0.155D-02 ANGLE= 78.8 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275561 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.819 0.000 0.000 -47.819 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.819 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.819000000 partial forces ------- FeTe.scf0 -------- --------- :ITE794:794. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40824E+00 :EFG001: EFG = -0.31971 *10**21 V / m**2 V20 TOT/SRF= -0.27687 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15985 0.00000 0.00000 0.15985 0.00000 0.00000 0.00000 0.15985 0.00000 0.00000 0.15985 0.00000 0.00000 0.00000 -0.31971 0.00000 0.00000 -0.31971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.37316 *10**21 V / m**2 V20 TOT/SRF= -7.25137 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18658 0.00000 0.00000 4.18658 0.00000 0.00000 0.00000 4.18658 0.00000 0.00000 4.18658 0.00000 0.00000 0.00000 -8.37316 0.00000 0.00000 -8.37316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.606 0.000 0.000 810.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392936E-03 :DEN : DENSITY INTEGRALS = -12809.042449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48970 0.64148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22332 -0.48970 -0.73362 v5,v5c,v5x 0.13006 0.64148 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01100 0.71251 -0.70152 v5,v5c,v5x 0.01100 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291439 -3.5291439 -3.5219151 -3.5219151 -3.5205110 :EIG00006: -3.5189107 -2.2574105 -2.2573852 -2.2561708 -2.2560815 :EIG00011: -2.2559398 -2.2559398 -2.2556954 -2.2556954 -2.2545943 :EIG00016: -2.2545522 -0.4890755 -0.3860400 0.0059238 0.1519224 :EIG00021: 0.1872862 0.1872862 0.2044206 0.2762456 0.2762456 :EIG00026: 0.2853239 0.3167025 0.3707335 0.3892593 0.3892593 :EIG00031: 0.4143838 0.4577583 0.5912949 0.5912949 0.6901512 :EIG00036: 0.7931784 0.7966183 0.8607620 0.8607620 0.8678885 :EIG00041: 1.1333958 1.1475492 1.1559637 1.3369024 1.3369024 :EIG00046: 1.3716990 1.4053288 1.4336356 1.4336356 1.4612260 :EIG00051: 1.5464755 1.5464755 1.6408785 1.6982715 1.7050455 :EIG00056: 1.7050455 1.7075635 1.7298893 1.7628807 1.8655142 :EIG00061: 1.9272344 1.9272344 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155654 0.210321 2.00000000 :BAN00023: 23 0.181231 0.225061 2.00000000 :BAN00024: 24 0.209362 0.291127 2.00000000 :BAN00025: 25 0.238648 0.291127 2.00000000 :BAN00026: 26 0.239254 0.321982 2.00000000 :BAN00027: 27 0.264466 0.329195 2.00000000 :BAN00028: 28 0.272924 0.370743 1.96171658 :BAN00029: 29 0.314106 0.400286 1.89321160 :BAN00030: 30 0.315045 0.413545 1.81845790 :BAN00031: 31 0.345739 0.471205 0.21129764 :BAN00032: 32 0.346305 0.484616 0.11531627 :BAN00033: 33 0.420306 0.591295 0.00000000 :BAN00034: 34 0.420425 0.591295 0.00000000 :BAN00035: 35 0.678221 0.857376 0.00000000 :BAN00036: 36 0.679559 0.877179 0.00000000 :BAN00037: 37 0.699288 0.914520 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3544 0.0000 1.3587 1.1893 1.3014 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2006 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.429717 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7410 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489805 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094856342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421091626 Ry :2S 001: 2S -59.345778528 Ry :2PP001: 2P* -51.047868169 Ry :2P 001: 2P -50.130457140 Ry :3S 001: 3S -6.017448856 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.890 0.000 0.000 -858.890 :1S 002: 1S -2322.267892308 Ry :2S 002: 2S -355.324153319 Ry :2PP002: 2P* -332.849297385 Ry :2P 002: 2P -312.674358302 Ry :3S 002: 3S -70.068416868 Ry :3PP002: 3P* -60.830557290 Ry :3P 002: 3P -57.070249750 Ry :3DD002: 3D* -40.782115938 Ry :3D 002: 3D -39.995833639 Ry :4S 002: 4S -11.267840737 Ry :4PP002: 4P* -8.094079981 Ry :4P 002: 4P -7.380643123 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858828 0.000000 14883.097796 14888.956625 :RTO002: 2 114.703904 0.000000 226135.404406 226250.108310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009120 :DIS : CHARGE DISTANCE ( 0.0011171 for atom 1 spin 1) 0.0010146 :BIG check (qbig,qrms,qtot) 0.372D-03 0.721D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37632 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002162 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9672 Expected 0.0540 Next 0.0385 All 0.9759 :INFO : Bounds 0.116D+00 0.200D+00 0.260D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.967 PRED 0.054 NEXT 0.038 :INFO : DMIXM and Projections 0.116D+00 0.385D-01 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.446D-03 ANGLE= 101.9 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.155D-02 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.284 0.000 0.000 -48.284 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.284 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.284000000 partial forces ------- FeTe.scf0 -------- --------- :ITE795:795. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40824E+00 :EFG001: EFG = -0.32004 *10**21 V / m**2 V20 TOT/SRF= -0.27716 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16002 0.00000 0.00000 0.16002 0.00000 0.00000 0.00000 0.16002 0.00000 0.00000 0.16002 0.00000 0.00000 0.00000 -0.32004 0.00000 0.00000 -0.32004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.36857 *10**21 V / m**2 V20 TOT/SRF= -7.24739 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18428 0.00000 0.00000 4.18428 0.00000 0.00000 0.00000 4.18428 0.00000 0.00000 4.18428 0.00000 0.00000 0.00000 -8.36857 0.00000 0.00000 -8.36857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.588 0.000 0.000 810.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393900E-03 :DEN : DENSITY INTEGRALS = -12809.042143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48971 -0.73361 v5,v5c,v5x 0.13006 0.64148 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291469 -3.5291469 -3.5219180 -3.5219180 -3.5205058 :EIG00006: -3.5189055 -2.2574139 -2.2573886 -2.2561742 -2.2560850 :EIG00011: -2.2559436 -2.2559436 -2.2556992 -2.2556992 -2.2545983 :EIG00016: -2.2545563 -0.4890771 -0.3860414 0.0059212 0.1519180 :EIG00021: 0.1872862 0.1872862 0.2044157 0.2762451 0.2762451 :EIG00026: 0.2853262 0.3167057 0.3707293 0.3892594 0.3892594 :EIG00031: 0.4143790 0.4577566 0.5912948 0.5912948 0.6901493 :EIG00036: 0.7931763 0.7966192 0.8607590 0.8607590 0.8678903 :EIG00041: 1.1333954 1.1475476 1.1559636 1.3369006 1.3369006 :EIG00046: 1.3716980 1.4053285 1.4336351 1.4336351 1.4612256 :EIG00051: 1.5464734 1.5464734 1.6408768 1.6982715 1.7050451 :EIG00056: 1.7050451 1.7075625 1.7298876 1.7628780 1.8655120 :EIG00061: 1.9272330 1.9272330 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210319 2.00000000 :BAN00023: 23 0.181230 0.225060 2.00000000 :BAN00024: 24 0.209360 0.291127 2.00000000 :BAN00025: 25 0.238647 0.291127 2.00000000 :BAN00026: 26 0.239253 0.321985 2.00000000 :BAN00027: 27 0.264463 0.329196 2.00000000 :BAN00028: 28 0.272923 0.370739 1.96171437 :BAN00029: 29 0.314105 0.400286 1.89324368 :BAN00030: 30 0.315043 0.413545 1.81845516 :BAN00031: 31 0.345740 0.471205 0.21127226 :BAN00032: 32 0.346306 0.484616 0.11531452 :BAN00033: 33 0.420306 0.591295 0.00000000 :BAN00034: 34 0.420425 0.591295 0.00000000 :BAN00035: 35 0.678220 0.857375 0.00000000 :BAN00036: 36 0.679558 0.877177 0.00000000 :BAN00037: 37 0.699286 0.914518 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3544 0.0000 1.3587 1.1893 1.3015 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2005 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.427507 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7410 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489796 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094968821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421083788 Ry :2S 001: 2S -59.345774686 Ry :2PP001: 2P* -51.047863842 Ry :2P 001: 2P -50.130452855 Ry :3S 001: 3S -6.017448935 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.921 0.000 0.000 -858.921 :1S 002: 1S -2322.267895856 Ry :2S 002: 2S -355.324157038 Ry :2PP002: 2P* -332.849301046 Ry :2P 002: 2P -312.674361979 Ry :3S 002: 3S -70.068421164 Ry :3PP002: 3P* -60.830561565 Ry :3P 002: 3P -57.070254040 Ry :3DD002: 3D* -40.782120160 Ry :3D 002: 3D -39.995837868 Ry :4S 002: 4S -11.267844873 Ry :4PP002: 4P* -8.094084049 Ry :4P 002: 4P -7.380647144 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858846 0.000000 14883.097557 14888.956402 :RTO002: 2 114.704030 0.000000 226135.404015 226250.108045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009078 :DIS : CHARGE DISTANCE ( 0.0011177 for atom 1 spin 1) 0.0010127 :BIG check (qbig,qrms,qtot) 0.373D-03 0.720D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001552 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002146 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 1.0011 Expected 0.0385 Next 0.0359 All 0.9941 :INFO : Bounds 0.116D+00 0.200D+00 0.278D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 1.001 PRED 0.038 NEXT 0.036 :INFO : DMIXM and Projections 0.116D+00 0.359D-01 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.445D-03 ANGLE= 102.5 DEGREES :DIRB : |BROYD|= 0.804D-04 |PRATT|= 0.155D-02 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.333 0.000 0.000 -48.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.333000000 partial forces ------- FeTe.scf0 -------- --------- :ITE796:796. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40823E+00 :EFG001: EFG = -0.31965 *10**21 V / m**2 V20 TOT/SRF= -0.27682 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15982 0.00000 0.00000 0.15982 0.00000 0.00000 0.00000 0.15982 0.00000 0.00000 0.15982 0.00000 0.00000 0.00000 -0.31965 0.00000 0.00000 -0.31965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.36708 *10**21 V / m**2 V20 TOT/SRF= -7.24611 0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18354 0.00000 0.00000 4.18354 0.00000 0.00000 0.00000 4.18354 0.00000 0.00000 4.18354 0.00000 0.00000 0.00000 -8.36708 0.00000 0.00000 -8.36708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.843 0.000 0.000 810.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449877E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394139E-03 :DEN : DENSITY INTEGRALS = -12809.042143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48971 -0.73361 v5,v5c,v5x 0.13006 0.64148 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291471 -3.5291471 -3.5219182 -3.5219182 -3.5205056 :EIG00006: -3.5189052 -2.2574141 -2.2573888 -2.2561744 -2.2560852 :EIG00011: -2.2559439 -2.2559439 -2.2556995 -2.2556995 -2.2545987 :EIG00016: -2.2545567 -0.4890777 -0.3860421 0.0059209 0.1519170 :EIG00021: 0.1872855 0.1872855 0.2044147 0.2762445 0.2762445 :EIG00026: 0.2853262 0.3167055 0.3707288 0.3892592 0.3892592 :EIG00031: 0.4143784 0.4577571 0.5912949 0.5912949 0.6901482 :EIG00036: 0.7931755 0.7966192 0.8607585 0.8607585 0.8678899 :EIG00041: 1.1333953 1.1475477 1.1559641 1.3368996 1.3368996 :EIG00046: 1.3716987 1.4053287 1.4336354 1.4336354 1.4612248 :EIG00051: 1.5464734 1.5464734 1.6408764 1.6982717 1.7050450 :EIG00056: 1.7050450 1.7075615 1.7298876 1.7628768 1.8655115 :EIG00061: 1.9272330 1.9272330 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155650 0.210319 2.00000000 :BAN00023: 23 0.181230 0.225059 2.00000000 :BAN00024: 24 0.209361 0.291126 2.00000000 :BAN00025: 25 0.238647 0.291126 2.00000000 :BAN00026: 26 0.239253 0.321984 2.00000000 :BAN00027: 27 0.264462 0.329196 2.00000000 :BAN00028: 28 0.272923 0.370738 1.96171366 :BAN00029: 29 0.314105 0.400286 1.89324614 :BAN00030: 30 0.315042 0.413544 1.81845638 :BAN00031: 31 0.345739 0.471205 0.21126935 :BAN00032: 32 0.346305 0.484616 0.11531446 :BAN00033: 33 0.420306 0.591295 0.00000000 :BAN00034: 34 0.420424 0.591295 0.00000000 :BAN00035: 35 0.678220 0.857375 0.00000000 :BAN00036: 36 0.679558 0.877177 0.00000000 :BAN00037: 37 0.699286 0.914517 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3545 0.0000 1.3587 1.1893 1.3015 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2005 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.427379 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7556 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7410 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489728 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094989729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421082026 Ry :2S 001: 2S -59.345773364 Ry :2PP001: 2P* -51.047862454 Ry :2P 001: 2P -50.130451472 Ry :3S 001: 3S -6.017448890 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.117 0.000 0.000 -859.117 :1S 002: 1S -2322.267895912 Ry :2S 002: 2S -355.324157078 Ry :2PP002: 2P* -332.849301083 Ry :2P 002: 2P -312.674362017 Ry :3S 002: 3S -70.068421269 Ry :3PP002: 3P* -60.830561667 Ry :3P 002: 3P -57.070254145 Ry :3DD002: 3D* -40.782120254 Ry :3D 002: 3D -39.995837963 Ry :4S 002: 4S -11.267845115 Ry :4PP002: 4P* -8.094084297 Ry :4P 002: 4P -7.380647398 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858860 0.000000 14883.097492 14888.956351 :RTO002: 2 114.704079 0.000000 226135.403923 226250.108001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009084 :DIS : CHARGE DISTANCE ( 0.0011207 for atom 1 spin 1) 0.0010145 :BIG check (qbig,qrms,qtot) 0.374D-03 0.721D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001557 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002149 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0022 Expected 0.0359 Next 0.0314 All 1.0014 :INFO : Bounds 0.116D+00 0.200D+00 0.319D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 1.002 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.116D+00 0.314D-01 :DIRP : |BROYD|= 0.529D-04 |PRATT|= 0.431D-03 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.154D-02 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4074049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.274 0.000 0.000 -48.274 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.274 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.274000000 partial forces ------- FeTe.scf0 -------- --------- :ITE797:797. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40823E+00 :EFG001: EFG = -0.31789 *10**21 V / m**2 V20 TOT/SRF= -0.27530 0.00978 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15894 0.00000 0.00000 0.15894 0.00000 0.00000 0.00000 0.15894 0.00000 0.00000 0.15894 0.00000 0.00000 0.00000 -0.31789 0.00000 0.00000 -0.31789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10686E+00 :EFG002: EFG = -8.36523 *10**21 V / m**2 V20 TOT/SRF= -7.24450 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.18261 0.00000 0.00000 4.18261 0.00000 0.00000 0.00000 4.18261 0.00000 0.00000 4.18261 0.00000 0.00000 0.00000 -8.36523 0.00000 0.00000 -8.36523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.668 0.000 0.000 811.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394388E-03 :DEN : DENSITY INTEGRALS = -12809.042315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48971 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22333 -0.48971 -0.73361 v5,v5c,v5x 0.13007 0.64149 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70151 v5,v5c,v5x 0.01099 0.71251 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291463 -3.5291463 -3.5219174 -3.5219174 -3.5205089 :EIG00006: -3.5189085 -2.2574129 -2.2573876 -2.2561733 -2.2560840 :EIG00011: -2.2559426 -2.2559426 -2.2556982 -2.2556982 -2.2545974 :EIG00016: -2.2545554 -0.4890789 -0.3860437 0.0059217 0.1519170 :EIG00021: 0.1872832 0.1872832 0.2044147 0.2762427 0.2762427 :EIG00026: 0.2853243 0.3167024 0.3707297 0.3892580 0.3892580 :EIG00031: 0.4143792 0.4577595 0.5912945 0.5912945 0.6901462 :EIG00036: 0.7931741 0.7966183 0.8607589 0.8607589 0.8678874 :EIG00041: 1.1333950 1.1475487 1.1559655 1.3368977 1.3368977 :EIG00046: 1.3717013 1.4053293 1.4336362 1.4336362 1.4612227 :EIG00051: 1.5464742 1.5464742 1.6408758 1.6982717 1.7050445 :EIG00056: 1.7050445 1.7075593 1.7298883 1.7628748 1.8655115 :EIG00061: 1.9272334 1.9272334 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155651 0.210321 2.00000000 :BAN00023: 23 0.181228 0.225058 2.00000000 :BAN00024: 24 0.209361 0.291124 2.00000000 :BAN00025: 25 0.238645 0.291124 2.00000000 :BAN00026: 26 0.239251 0.321982 2.00000000 :BAN00027: 27 0.264461 0.329196 2.00000000 :BAN00028: 28 0.272921 0.370739 1.96171298 :BAN00029: 29 0.314103 0.400285 1.89323120 :BAN00030: 30 0.315042 0.413542 1.81846220 :BAN00031: 31 0.345737 0.471205 0.21127846 :BAN00032: 32 0.346303 0.484616 0.11531515 :BAN00033: 33 0.420305 0.591295 0.00000000 :BAN00034: 34 0.420424 0.591295 0.00000000 :BAN00035: 35 0.678220 0.857375 0.00000000 :BAN00036: 36 0.679558 0.877177 0.00000000 :BAN00037: 37 0.699287 0.914516 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2604 0.0328 2.1656 4.3545 0.0000 1.3587 1.1893 1.3014 2.4110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1817 6.2005 0.3010 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.428517 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7555 9.9766 0.0152 0.6053 1.1502 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1500 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7410 0.1772 0.0544 0.2596 0.0150 0.2918 :VZZ002: EFG INSIDE SPHERE 2 = -8.489467 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095000714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421082801 Ry :2S 001: 2S -59.345773381 Ry :2PP001: 2P* -51.047862557 Ry :2P 001: 2P -50.130451567 Ry :3S 001: 3S -6.017449335 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.727 0.000 0.000 -859.727 :1S 002: 1S -2322.267892939 Ry :2S 002: 2S -355.324154059 Ry :2PP002: 2P* -332.849298063 Ry :2P 002: 2P -312.674358997 Ry :3S 002: 3S -70.068418473 Ry :3PP002: 3P* -60.830558860 Ry :3P 002: 3P -57.070251356 Ry :3DD002: 3D* -40.782117421 Ry :3D 002: 3D -39.995835135 Ry :4S 002: 4S -11.267843389 Ry :4PP002: 4P* -8.094082665 Ry :4P 002: 4P -7.380645840 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858885 0.000000 14883.097454 14888.956339 :RTO002: 2 114.704150 0.000000 226135.403813 226250.107963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4074049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009101 :DIS : CHARGE DISTANCE ( 0.0011249 for atom 1 spin 1) 0.0010175 :BIG check (qbig,qrms,qtot) 0.375D-03 0.723D-03 0.102D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0001561 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002169 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0060 Expected 0.0314 Next 0.7156 All 1.0090 :INFO : Bounds 0.115D+00 0.200D+00 0.140D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 1.006 PRED 0.031 NEXT 0.716 :INFO : DMIXM and Projections 0.115D+00 0.716D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.407D-03 ANGLE= 66.0 DEGREES :DIRB : |BROYD|= 0.604D-02 |PRATT|= 0.154D-02 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4077663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.059 0.000 0.000 -48.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.059000000 partial forces ------- FeTe.scf0 -------- --------- :ITE798:798. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40846E+00 :EFG001: EFG = -0.37596 *10**21 V / m**2 V20 TOT/SRF= -0.32559 0.00963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18798 0.00000 0.00000 0.18798 0.00000 0.00000 0.00000 0.18798 0.00000 0.00000 0.18798 0.00000 0.00000 0.00000 -0.37596 0.00000 0.00000 -0.37596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.43645 *10**21 V / m**2 V20 TOT/SRF= -7.30618 0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21822 0.00000 0.00000 4.21822 0.00000 0.00000 0.00000 4.21822 0.00000 0.00000 4.21822 0.00000 0.00000 0.00000 -8.43645 0.00000 0.00000 -8.43645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.821 0.000 0.000 784.821 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387958E-03 :DEN : DENSITY INTEGRALS = -12809.037521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48964 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22325 -0.48964 -0.73361 v5,v5c,v5x 0.12976 0.64118 -0.51142 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290757 -3.5290757 -3.5218468 -3.5218468 -3.5202783 :EIG00006: -3.5186778 -2.2575238 -2.2574984 -2.2562847 -2.2561958 :EIG00011: -2.2560523 -2.2560523 -2.2558078 -2.2558078 -2.2547056 :EIG00016: -2.2546635 -0.4890578 -0.3860187 0.0059020 0.1519764 :EIG00021: 0.1874230 0.1874230 0.2045013 0.2763371 0.2763371 :EIG00026: 0.2854606 0.3168943 0.3707902 0.3893487 0.3893487 :EIG00031: 0.4144433 0.4576618 0.5913092 0.5913092 0.6902160 :EIG00036: 0.7932400 0.7966611 0.8607554 0.8607554 0.8679699 :EIG00041: 1.1334125 1.1475141 1.1559150 1.3369807 1.3369807 :EIG00046: 1.3715824 1.4052892 1.4335801 1.4335801 1.4612940 :EIG00051: 1.5464362 1.5464362 1.6408812 1.6982515 1.7050509 :EIG00056: 1.7050509 1.7076511 1.7298652 1.7629436 1.8655205 :EIG00061: 1.9272289 1.9272289 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155645 0.210298 2.00000000 :BAN00023: 23 0.181302 0.225109 2.00000000 :BAN00024: 24 0.209350 0.291253 2.00000000 :BAN00025: 25 0.238741 0.291253 2.00000000 :BAN00026: 26 0.239376 0.322167 2.00000000 :BAN00027: 27 0.264577 0.329259 2.00000000 :BAN00028: 28 0.273063 0.370799 1.96182107 :BAN00029: 29 0.314247 0.400374 1.89351005 :BAN00030: 30 0.315161 0.413640 1.81819944 :BAN00031: 31 0.345902 0.471240 0.21108335 :BAN00032: 32 0.346466 0.484639 0.11538608 :BAN00033: 33 0.420396 0.591309 0.00000000 :BAN00034: 34 0.420514 0.591309 0.00000000 :BAN00035: 35 0.678248 0.857349 0.00000000 :BAN00036: 36 0.679585 0.877168 0.00000000 :BAN00037: 37 0.699267 0.914575 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2595 0.0328 2.1656 4.3544 0.0000 1.3582 1.1896 1.3017 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1289 0.4579 0.1818 6.1998 0.3012 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.382711 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9766 0.0152 0.6055 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3968 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1496 1.7416 0.1772 0.0544 0.2598 0.0150 0.2919 :VZZ002: EFG INSIDE SPHERE 2 = -8.491354 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093597162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8235199489 = 26.1668860094 sum_i Sigma_oo(i)*n(i)/2= 81.8686396533 *n/2= 81.9117110509 :EORB -0.747950361982 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420777887 Ry :2S 001: 2S -59.345588592 Ry :2PP001: 2P* -51.047663103 Ry :2P 001: 2P -50.130253434 Ry :3S 001: 3S -6.017329008 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.993 0.000 0.000 -839.993 :1S 002: 1S -2322.268048262 Ry :2S 002: 2S -355.324311364 Ry :2PP002: 2P* -332.849454961 Ry :2P 002: 2P -312.674516013 Ry :3S 002: 3S -70.068575730 Ry :3PP002: 3P* -60.830716184 Ry :3P 002: 3P -57.070408374 Ry :3DD002: 3D* -40.782274857 Ry :3D 002: 3D -39.995992503 Ry :4S 002: 4S -11.267971064 Ry :4PP002: 4P* -8.094207219 Ry :4P 002: 4P -7.380768018 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857472 0.000000 14883.096396 14888.953868 :RTO002: 2 114.704101 0.000000 226135.406206 226250.110307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4077663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003999 :DIS : CHARGE DISTANCE ( 0.0006452 for atom 1 spin 1) 0.0005225 :BIG check (qbig,qrms,qtot) 0.215D-03 0.380D-03 0.523D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37602 DISTAN 0.0001469 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001194 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 0.7710 Expected 0.7156 Next 0.8501 All 0.5838 :INFO : Bounds 0.200D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.504 RED 0.771 PRED 0.716 NEXT 0.850 :INFO : DMIXM and Projections 0.118D+00 0.850D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.377D-03 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.914D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4077823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.172 0.000 0.000 -55.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -55.172 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -55.172000000 partial forces ------- FeTe.scf0 -------- --------- :ITE799:799. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40849E+00 :EFG001: EFG = -0.38898 *10**21 V / m**2 V20 TOT/SRF= -0.33687 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19449 0.00000 0.00000 0.19449 0.00000 0.00000 0.00000 0.19449 0.00000 0.00000 0.19449 0.00000 0.00000 0.00000 -0.38898 0.00000 0.00000 -0.38898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45125 *10**21 V / m**2 V20 TOT/SRF= -7.31900 0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22562 0.00000 0.00000 4.22562 0.00000 0.00000 0.00000 4.22562 0.00000 0.00000 4.22562 0.00000 0.00000 0.00000 -8.45125 0.00000 0.00000 -8.45125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 785.342 0.000 0.000 785.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387007E-03 :DEN : DENSITY INTEGRALS = -12809.031272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48961 0.64115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22322 -0.48961 -0.73361 v5,v5c,v5x 0.12972 0.64115 -0.51143 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70151 v5,v5c,v5x 0.01099 0.71250 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291209 -3.5291209 -3.5218926 -3.5218926 -3.5202914 :EIG00006: -3.5186910 -2.2575484 -2.2575230 -2.2563093 -2.2562204 :EIG00011: -2.2560740 -2.2560740 -2.2558296 -2.2558296 -2.2547264 :EIG00016: -2.2546843 -0.4890623 -0.3860263 0.0059035 0.1519653 :EIG00021: 0.1874189 0.1874189 0.2044818 0.2763304 0.2763304 :EIG00026: 0.2854546 0.3168901 0.3707544 0.3893384 0.3893384 :EIG00031: 0.4144047 0.4576512 0.5912908 0.5912908 0.6902190 :EIG00036: 0.7932281 0.7966572 0.8607597 0.8607597 0.8679753 :EIG00041: 1.1334072 1.1475104 1.1559078 1.3369902 1.3369902 :EIG00046: 1.3715690 1.4052751 1.4335678 1.4335678 1.4612964 :EIG00051: 1.5464270 1.5464270 1.6408825 1.6982459 1.7050478 :EIG00056: 1.7050478 1.7076569 1.7298511 1.7629509 1.8655215 :EIG00061: 1.9272254 1.9272254 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155642 0.210285 2.00000000 :BAN00023: 23 0.181297 0.225102 2.00000000 :BAN00024: 24 0.209339 0.291246 2.00000000 :BAN00025: 25 0.238724 0.291246 2.00000000 :BAN00026: 26 0.239366 0.322161 2.00000000 :BAN00027: 27 0.264568 0.329249 2.00000000 :BAN00028: 28 0.273058 0.370764 1.96180179 :BAN00029: 29 0.314233 0.400366 1.89369442 :BAN00030: 30 0.315141 0.413635 1.81816070 :BAN00031: 31 0.345888 0.471225 0.21099729 :BAN00032: 32 0.346452 0.484624 0.11534580 :BAN00033: 33 0.420373 0.591291 0.00000000 :BAN00034: 34 0.420492 0.591291 0.00000000 :BAN00035: 35 0.678239 0.857342 0.00000000 :BAN00036: 36 0.679576 0.877163 0.00000000 :BAN00037: 37 0.699258 0.914576 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5198 6.2597 0.0328 2.1656 4.3543 0.0000 1.3572 1.1922 1.3000 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1999 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.330017 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3968 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7420 0.1772 0.0543 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.516228 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092210685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421018105 Ry :2S 001: 2S -59.345755557 Ry :2PP001: 2P* -51.047840654 Ry :2P 001: 2P -50.130430030 Ry :3S 001: 3S -6.017368273 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.462 0.000 0.000 -840.462 :1S 002: 1S -2322.268058509 Ry :2S 002: 2S -355.324323634 Ry :2PP002: 2P* -332.849466695 Ry :2P 002: 2P -312.674527901 Ry :3S 002: 3S -70.068593818 Ry :3PP002: 3P* -60.830734031 Ry :3P 002: 3P -57.070426457 Ry :3DD002: 3D* -40.782292179 Ry :3D 002: 3D -39.996009910 Ry :4S 002: 4S -11.267993966 Ry :4PP002: 4P* -8.094230177 Ry :4P 002: 4P -7.380791054 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857227 0.000000 14883.099612 14888.956839 :RTO002: 2 114.705707 0.000000 226135.406472 226250.112179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4077823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001453 :DIS : CHARGE DISTANCE ( 0.0010310 for atom 1 spin 1) 0.0005881 :BIG check (qbig,qrms,qtot) 0.344D-03 0.521D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37602 DISTAN 0.0001147 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0002159 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.3931 Expected 0.8501 Next 0.4580 All 1.6761 :INFO : Bounds 0.702D-01 0.200D+00 0.218D+00 0.702D-01 :DIRM : MEMORY 8/8 RESCALE 3.547 RED 1.393 PRED 0.850 NEXT 0.458 :INFO : DMIXM and Projections 0.702D-01 0.458D+00 :DIRP : |BROYD|= 0.321D-03 |PRATT|= 0.178D-03 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.916D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4077178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.120 0.000 0.000 -55.120 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -55.120 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -55.120000000 partial forces ------- FeTe.scf0 -------- --------- :ITE800:800. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.38189 *10**21 V / m**2 V20 TOT/SRF= -0.33072 0.00961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19094 0.00000 0.00000 0.19094 0.00000 0.00000 0.00000 0.19094 0.00000 0.00000 0.19094 0.00000 0.00000 0.00000 -0.38189 0.00000 0.00000 -0.38189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43335 *10**21 V / m**2 V20 TOT/SRF= -7.30349 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21667 0.00000 0.00000 4.21667 0.00000 0.00000 0.00000 4.21667 0.00000 0.00000 4.21667 0.00000 0.00000 0.00000 -8.43335 0.00000 0.00000 -8.43335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 788.236 0.000 0.000 788.236 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389038E-03 :DEN : DENSITY INTEGRALS = -12809.034457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48963 0.64119 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22324 -0.48963 -0.73361 v5,v5c,v5x 0.12977 0.64119 -0.51142 :VZERY:v0,v0c,v0x -0.68540 0.00000 -0.68540 v5,v5c,v5x -0.68540 0.00000 -0.68540 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70151 v5,v5c,v5x 0.01099 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290821 -3.5290821 -3.5218533 -3.5218533 -3.5202605 :EIG00006: -3.5186599 -2.2575394 -2.2575141 -2.2563004 -2.2562115 :EIG00011: -2.2560671 -2.2560671 -2.2558227 -2.2558227 -2.2547205 :EIG00016: -2.2546784 -0.4890666 -0.3860304 0.0059048 0.1519717 :EIG00021: 0.1874250 0.1874250 0.2044967 0.2763354 0.2763354 :EIG00026: 0.2854732 0.3169072 0.3707836 0.3893514 0.3893514 :EIG00031: 0.4144356 0.4576657 0.5913059 0.5913059 0.6902083 :EIG00036: 0.7932299 0.7966645 0.8607571 0.8607571 0.8679707 :EIG00041: 1.1334127 1.1475165 1.1559200 1.3369777 1.3369777 :EIG00046: 1.3715832 1.4052852 1.4335781 1.4335781 1.4612855 :EIG00051: 1.5464348 1.5464348 1.6408811 1.6982536 1.7050485 :EIG00056: 1.7050485 1.7076471 1.7298619 1.7629375 1.8655188 :EIG00061: 1.9272300 1.9272300 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155646 0.210300 2.00000000 :BAN00023: 23 0.181301 0.225102 2.00000000 :BAN00024: 24 0.209353 0.291253 2.00000000 :BAN00025: 25 0.238738 0.291253 2.00000000 :BAN00026: 26 0.239381 0.322178 2.00000000 :BAN00027: 27 0.264577 0.329268 2.00000000 :BAN00028: 28 0.273069 0.370793 1.96181551 :BAN00029: 29 0.314252 0.400375 1.89359463 :BAN00030: 30 0.315162 0.413639 1.81818613 :BAN00031: 31 0.345910 0.471242 0.21102268 :BAN00032: 32 0.346474 0.484640 0.11538104 :BAN00033: 33 0.420400 0.591306 0.00000000 :BAN00034: 34 0.420518 0.591306 0.00000000 :BAN00035: 35 0.678247 0.857350 0.00000000 :BAN00036: 36 0.679584 0.877168 0.00000000 :BAN00037: 37 0.699269 0.914572 0.00000000 Energy to separate low and high energystates: -0.04410 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2595 0.0328 2.1656 4.3543 0.0000 1.3572 1.1922 1.2999 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1998 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.331870 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3968 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7420 0.1772 0.0543 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.514975 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091394970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420909475 Ry :2S 001: 2S -59.345658016 Ry :2PP001: 2P* -51.047740822 Ry :2P 001: 2P -50.130330412 Ry :3S 001: 3S -6.017327929 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.614 0.000 0.000 -842.614 :1S 002: 1S -2322.268061948 Ry :2S 002: 2S -355.324324748 Ry :2PP002: 2P* -332.849468337 Ry :2P 002: 2P -312.674529388 Ry :3S 002: 3S -70.068589896 Ry :3PP002: 3P* -60.830730318 Ry :3P 002: 3P -57.070422547 Ry :3DD002: 3D* -40.782288888 Ry :3D 002: 3D -39.996006547 Ry :4S 002: 4S -11.267986448 Ry :4PP002: 4P* -8.094222609 Ry :4P 002: 4P -7.380783424 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857520 0.000000 14883.097990 14888.955510 :RTO002: 2 114.706139 0.000000 226135.406053 226250.112192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4077178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001432 :DIS : CHARGE DISTANCE ( 0.0007270 for atom 1 spin 1) 0.0004351 :BIG check (qbig,qrms,qtot) 0.242D-03 0.370D-03 0.435D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0001025 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001705 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.8433 Expected 0.4580 Next 0.5647 All 0.7941 :INFO : Bounds 0.884D-01 0.200D+00 0.177D+00 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.843 PRED 0.458 NEXT 0.565 :INFO : DMIXM and Projections 0.884D-01 0.565D+00 :DIRP : |BROYD|= 0.685D-03 |PRATT|= 0.202D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.916D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4075341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269442 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.378 0.000 0.000 -54.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.378000000 partial forces ------- FeTe.scf0 -------- --------- :ITE801:801. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40836E+00 :EFG001: EFG = -0.35908 *10**21 V / m**2 V20 TOT/SRF= -0.31097 0.00964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17954 0.00000 0.00000 0.17954 0.00000 0.00000 0.00000 0.17954 0.00000 0.00000 0.17954 0.00000 0.00000 0.00000 -0.35908 0.00000 0.00000 -0.35908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.40127 *10**21 V / m**2 V20 TOT/SRF= -7.27571 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20063 0.00000 0.00000 4.20063 0.00000 0.00000 0.00000 4.20063 0.00000 0.00000 4.20063 0.00000 0.00000 0.00000 -8.40127 0.00000 0.00000 -8.40127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.226 0.000 0.000 798.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393338E-03 :DEN : DENSITY INTEGRALS = -12809.040102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48965 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22325 -0.48965 -0.73361 v5,v5c,v5x 0.12989 0.64130 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70150 v5,v5c,v5x 0.01098 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290289 -3.5290289 -3.5217993 -3.5217993 -3.5202508 :EIG00006: -3.5186501 -2.2575163 -2.2574910 -2.2562773 -2.2561882 :EIG00011: -2.2560447 -2.2560447 -2.2558003 -2.2558003 -2.2546989 :EIG00016: -2.2546568 -0.4890805 -0.3860465 0.0059140 0.1519807 :EIG00021: 0.1874140 0.1874140 0.2045150 0.2763274 0.2763274 :EIG00026: 0.2854802 0.3169027 0.3708267 0.3893574 0.3893574 :EIG00031: 0.4144799 0.4577028 0.5913211 0.5913211 0.6901799 :EIG00036: 0.7932218 0.7966664 0.8607577 0.8607577 0.8679445 :EIG00041: 1.1334172 1.1475327 1.1559457 1.3369477 1.3369477 :EIG00046: 1.3716227 1.4053020 1.4335977 1.4335977 1.4612551 :EIG00051: 1.5464519 1.5464519 1.6408746 1.6982633 1.7050455 :EIG00056: 1.7050455 1.7076181 1.7298808 1.7629063 1.8655168 :EIG00061: 1.9272389 1.9272389 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155657 0.210328 2.00000000 :BAN00023: 23 0.181293 0.225090 2.00000000 :BAN00024: 24 0.209377 0.291244 2.00000000 :BAN00025: 25 0.238753 0.291244 2.00000000 :BAN00026: 26 0.239388 0.322177 2.00000000 :BAN00027: 27 0.264579 0.329288 2.00000000 :BAN00028: 28 0.273067 0.370836 1.96182657 :BAN00029: 29 0.314263 0.400376 1.89334693 :BAN00030: 30 0.315181 0.413632 1.81826602 :BAN00031: 31 0.345920 0.471261 0.21115176 :BAN00032: 32 0.346485 0.484660 0.11540871 :BAN00033: 33 0.420429 0.591321 0.00000000 :BAN00034: 34 0.420547 0.591321 0.00000000 :BAN00035: 35 0.678253 0.857366 0.00000000 :BAN00036: 36 0.679590 0.877177 0.00000000 :BAN00037: 37 0.699290 0.914559 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2594 0.0328 2.1656 4.3543 0.0000 1.3573 1.1921 1.2998 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1818 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.343634 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1495 1.7419 0.1772 0.0543 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.510973 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090420190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420790315 Ry :2S 001: 2S -59.345544256 Ry :2PP001: 2P* -51.047625272 Ry :2P 001: 2P -50.130215026 Ry :3S 001: 3S -6.017283269 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 850.004 0.000 0.000 -850.004 :1S 002: 1S -2322.268034696 Ry :2S 002: 2S -355.324294834 Ry :2PP002: 2P* -332.849438947 Ry :2P 002: 2P -312.674499841 Ry :3S 002: 3S -70.068556710 Ry :3PP002: 3P* -60.830697253 Ry :3P 002: 3P -57.070389440 Ry :3DD002: 3D* -40.782256033 Ry :3D 002: 3D -39.995973665 Ry :4S 002: 4S -11.267959279 Ry :4PP002: 4P* -8.094196265 Ry :4P 002: 4P -7.380757697 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858079 0.000000 14883.095835 14888.953914 :RTO002: 2 114.707122 0.000000 226135.404575 226250.111697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4075341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001161 :DIS : CHARGE DISTANCE ( 0.0004172 for atom 1 spin 1) 0.0002667 :BIG check (qbig,qrms,qtot) 0.139D-03 0.217D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37602 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001118 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.6743 Expected 0.5647 Next 0.5791 All 0.6572 :INFO : Bounds 0.134D+00 0.200D+00 0.173D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 0.674 PRED 0.565 NEXT 0.579 :INFO : DMIXM and Projections 0.134D+00 0.579D+00 :DIRP : |BROYD|= 0.839D-03 |PRATT|= 0.214D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.916D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.778 0.000 0.000 -51.778 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.778 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.778000000 partial forces ------- FeTe.scf0 -------- --------- :ITE802:802. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40837E+00 :EFG001: EFG = -0.35043 *10**21 V / m**2 V20 TOT/SRF= -0.30348 0.00980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17522 0.00000 0.00000 0.17522 0.00000 0.00000 0.00000 0.17522 0.00000 0.00000 0.17522 0.00000 0.00000 0.00000 -0.35043 0.00000 0.00000 -0.35043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.42395 *10**21 V / m**2 V20 TOT/SRF= -7.29535 0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21197 0.00000 0.00000 4.21197 0.00000 0.00000 0.00000 4.21197 0.00000 0.00000 4.21197 0.00000 0.00000 0.00000 -8.42395 0.00000 0.00000 -8.42395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.972 0.000 0.000 806.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392176E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392176E-03 :DEN : DENSITY INTEGRALS = -12809.040518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22320 -0.48956 -0.73365 v5,v5c,v5x 0.12992 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290206 -3.5290206 -3.5217912 -3.5217912 -3.5202714 :EIG00006: -3.5186708 -2.2575180 -2.2574927 -2.2562790 -2.2561898 :EIG00011: -2.2560393 -2.2560393 -2.2557949 -2.2557949 -2.2546905 :EIG00016: -2.2546485 -0.4890931 -0.3860656 0.0059347 0.1519989 :EIG00021: 0.1874035 0.1874035 0.2045314 0.2763160 0.2763160 :EIG00026: 0.2854721 0.3168846 0.3708430 0.3893515 0.3893515 :EIG00031: 0.4144959 0.4577243 0.5913092 0.5913092 0.6901683 :EIG00036: 0.7932113 0.7966590 0.8607743 0.8607743 0.8679171 :EIG00041: 1.1334156 1.1475478 1.1559571 1.3369436 1.3369436 :EIG00046: 1.3716423 1.4052962 1.4335961 1.4335961 1.4612349 :EIG00051: 1.5464614 1.5464614 1.6408722 1.6982592 1.7050379 :EIG00056: 1.7050379 1.7076063 1.7298850 1.7629000 1.8655292 :EIG00061: 1.9272475 1.9272475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155677 0.210345 2.00000000 :BAN00023: 23 0.181281 0.225074 2.00000000 :BAN00024: 24 0.209388 0.291233 2.00000000 :BAN00025: 25 0.238766 0.291233 2.00000000 :BAN00026: 26 0.239391 0.322163 2.00000000 :BAN00027: 27 0.264588 0.329288 2.00000000 :BAN00028: 28 0.273066 0.370852 1.96182887 :BAN00029: 29 0.314265 0.400369 1.89320240 :BAN00030: 30 0.315188 0.413622 1.81829357 :BAN00031: 31 0.345914 0.471261 0.21124148 :BAN00032: 32 0.346479 0.484660 0.11543368 :BAN00033: 33 0.420430 0.591309 0.00000000 :BAN00034: 34 0.420548 0.591309 0.00000000 :BAN00035: 35 0.678249 0.857375 0.00000000 :BAN00036: 36 0.679586 0.877184 0.00000000 :BAN00037: 37 0.699304 0.914556 0.00000000 Energy to separate low and high energystates: -0.04407 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86509 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2594 0.0328 2.1656 4.3543 0.0000 1.3573 1.1919 1.2997 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4578 0.1818 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.351687 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7419 0.1772 0.0543 0.2601 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.505148 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090425163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420881925 Ry :2S 001: 2S -59.345604455 Ry :2PP001: 2P* -51.047690122 Ry :2P 001: 2P -50.130279441 Ry :3S 001: 3S -6.017286426 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.338 0.000 0.000 -856.338 :1S 002: 1S -2322.268001194 Ry :2S 002: 2S -355.324261614 Ry :2PP002: 2P* -332.849405503 Ry :2P 002: 2P -312.674466459 Ry :3S 002: 3S -70.068528946 Ry :3PP002: 3P* -60.830669239 Ry :3P 002: 3P -57.070361778 Ry :3DD002: 3D* -40.782227430 Ry :3D 002: 3D -39.995945173 Ry :4S 002: 4S -11.267948907 Ry :4PP002: 4P* -8.094187337 Ry :4P 002: 4P -7.380749894 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857944 0.000000 14883.097389 14888.955334 :RTO002: 2 114.708094 0.000000 226135.404531 226250.112625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DIS : CHARGE DISTANCE ( 0.0004224 for atom 1 spin 1) 0.0002516 :BIG check (qbig,qrms,qtot) 0.141D-03 0.215D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37634 DISTAN 0.0000381 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000957 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.7145 Expected 0.5791 Next 0.3682 All 0.8415 :INFO : Bounds 0.160D+00 0.200D+00 0.272D+00 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 0.714 PRED 0.579 NEXT 0.368 :INFO : DMIXM and Projections 0.160D+00 0.368D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.140D-03 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.918D-03 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.366 0.000 0.000 -49.366 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.366 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.366000000 partial forces ------- FeTe.scf0 -------- --------- :ITE803:803. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.35853 *10**21 V / m**2 V20 TOT/SRF= -0.31050 0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17927 0.00000 0.00000 0.17927 0.00000 0.00000 0.00000 0.17927 0.00000 0.00000 0.17927 0.00000 0.00000 0.00000 -0.35853 0.00000 0.00000 -0.35853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.46322 *10**21 V / m**2 V20 TOT/SRF= -7.32937 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23161 0.00000 0.00000 4.23161 0.00000 0.00000 0.00000 4.23161 0.00000 0.00000 4.23161 0.00000 0.00000 0.00000 -8.46322 0.00000 0.00000 -8.46322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.817 0.000 0.000 810.817 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389082E-03 :DEN : DENSITY INTEGRALS = -12809.038996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48948 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48948 -0.73369 v5,v5c,v5x 0.12992 0.64135 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290297 -3.5290297 -3.5218005 -3.5218005 -3.5202574 :EIG00006: -3.5186568 -2.2575278 -2.2575025 -2.2562889 -2.2561997 :EIG00011: -2.2560434 -2.2560434 -2.2557990 -2.2557990 -2.2546916 :EIG00016: -2.2546496 -0.4890984 -0.3860754 0.0059498 0.1520079 :EIG00021: 0.1874090 0.1874090 0.2045357 0.2763168 0.2763168 :EIG00026: 0.2854830 0.3168938 0.3708391 0.3893542 0.3893542 :EIG00031: 0.4144927 0.4577317 0.5913012 0.5913012 0.6901684 :EIG00036: 0.7932042 0.7966617 0.8607861 0.8607861 0.8679097 :EIG00041: 1.1334169 1.1475565 1.1559635 1.3369510 1.3369510 :EIG00046: 1.3716463 1.4052869 1.4335901 1.4335901 1.4612276 :EIG00051: 1.5464657 1.5464657 1.6408755 1.6982595 1.7050337 :EIG00056: 1.7050337 1.7076080 1.7298825 1.7629053 1.8655416 :EIG00061: 1.9272538 1.9272538 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210353 2.00000000 :BAN00023: 23 0.181280 0.225066 2.00000000 :BAN00024: 24 0.209395 0.291236 2.00000000 :BAN00025: 25 0.238771 0.291236 2.00000000 :BAN00026: 26 0.239400 0.322173 2.00000000 :BAN00027: 27 0.264597 0.329297 2.00000000 :BAN00028: 28 0.273077 0.370848 1.96182450 :BAN00029: 29 0.314275 0.400371 1.89327279 :BAN00030: 30 0.315194 0.413624 1.81826669 :BAN00031: 31 0.345922 0.471262 0.21121445 :BAN00032: 32 0.346487 0.484660 0.11542157 :BAN00033: 33 0.420435 0.591301 0.00000000 :BAN00034: 34 0.420553 0.591301 0.00000000 :BAN00035: 35 0.678249 0.857381 0.00000000 :BAN00036: 36 0.679586 0.877190 0.00000000 :BAN00037: 37 0.699310 0.914560 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86509 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3573 1.1920 1.2997 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1995 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.345424 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.501252 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090467911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420979613 Ry :2S 001: 2S -59.345673544 Ry :2PP001: 2P* -51.047763564 Ry :2P 001: 2P -50.130352480 Ry :3S 001: 3S -6.017290697 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.974 0.000 0.000 -858.974 :1S 002: 1S -2322.268000749 Ry :2S 002: 2S -355.324259385 Ry :2PP002: 2P* -332.849403588 Ry :2P 002: 2P -312.674464451 Ry :3S 002: 3S -70.068525757 Ry :3PP002: 3P* -60.830666079 Ry :3P 002: 3P -57.070358648 Ry :3DD002: 3D* -40.782224266 Ry :3D 002: 3D -39.995942011 Ry :4S 002: 4S -11.267951358 Ry :4PP002: 4P* -8.094190464 Ry :4P 002: 4P -7.380753522 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857652 0.000000 14883.099305 14888.956956 :RTO002: 2 114.708741 0.000000 226135.405810 226250.114551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001703 :DIS : CHARGE DISTANCE ( 0.0005453 for atom 1 spin 1) 0.0003578 :BIG check (qbig,qrms,qtot) 0.182D-03 0.286D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0000522 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001084 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 1.2573 Expected 0.3682 Next 0.2996 All 1.1392 :INFO : Bounds 0.140D+00 0.200D+00 0.334D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 1.257 PRED 0.368 NEXT 0.300 :INFO : DMIXM and Projections 0.140D+00 0.300D+00 :DIRP : |BROYD|= 0.715D-03 |PRATT|= 0.172D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.918D-03 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.157 0.000 0.000 -48.157 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.157 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.157000000 partial forces ------- FeTe.scf0 -------- --------- :ITE804:804. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.36198 *10**21 V / m**2 V20 TOT/SRF= -0.31348 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18099 0.00000 0.00000 0.18099 0.00000 0.00000 0.00000 0.18099 0.00000 0.00000 0.18099 0.00000 0.00000 0.00000 -0.36198 0.00000 0.00000 -0.36198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.47877 *10**21 V / m**2 V20 TOT/SRF= -7.34283 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23939 0.00000 0.00000 4.23939 0.00000 0.00000 0.00000 4.23939 0.00000 0.00000 4.23939 0.00000 0.00000 0.00000 -8.47877 0.00000 0.00000 -8.47877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.254 0.000 0.000 812.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387422E-03 :DEN : DENSITY INTEGRALS = -12809.039702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22317 -0.48946 -0.73371 v5,v5c,v5x 0.12994 0.64138 -0.51144 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290306 -3.5290306 -3.5218014 -3.5218014 -3.5202383 :EIG00006: -3.5186377 -2.2575162 -2.2574909 -2.2562776 -2.2561884 :EIG00011: -2.2560320 -2.2560320 -2.2557876 -2.2557876 -2.2546795 :EIG00016: -2.2546375 -0.4890966 -0.3860738 0.0059567 0.1520073 :EIG00021: 0.1874133 0.1874133 0.2045325 0.2763207 0.2763207 :EIG00026: 0.2854948 0.3169042 0.3708358 0.3893594 0.3893594 :EIG00031: 0.4144916 0.4577412 0.5913075 0.5913075 0.6901677 :EIG00036: 0.7932009 0.7966695 0.8607888 0.8607888 0.8679096 :EIG00041: 1.1334204 1.1475624 1.1559741 1.3369506 1.3369506 :EIG00046: 1.3716564 1.4052895 1.4335953 1.4335953 1.4612238 :EIG00051: 1.5464729 1.5464729 1.6408794 1.6982686 1.7050341 :EIG00056: 1.7050341 1.7076064 1.7298857 1.7629047 1.8655470 :EIG00061: 1.9272587 1.9272587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155695 0.210361 2.00000000 :BAN00023: 23 0.181284 0.225067 2.00000000 :BAN00024: 24 0.209404 0.291240 2.00000000 :BAN00025: 25 0.238769 0.291240 2.00000000 :BAN00026: 26 0.239405 0.322183 2.00000000 :BAN00027: 27 0.264597 0.329307 2.00000000 :BAN00028: 28 0.273082 0.370845 1.96181724 :BAN00029: 29 0.314280 0.400375 1.89334745 :BAN00030: 30 0.315197 0.413626 1.81825616 :BAN00031: 31 0.345930 0.471268 0.21116207 :BAN00032: 32 0.346495 0.484666 0.11541708 :BAN00033: 33 0.420445 0.591308 0.00000000 :BAN00034: 34 0.420563 0.591308 0.00000000 :BAN00035: 35 0.678252 0.857388 0.00000000 :BAN00036: 36 0.679589 0.877196 0.00000000 :BAN00037: 37 0.699316 0.914562 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86509 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3572 1.1920 1.2998 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1995 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.339936 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.500739 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090069308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420982122 Ry :2S 001: 2S -59.345670014 Ry :2PP001: 2P* -51.047760592 Ry :2P 001: 2P -50.130349457 Ry :3S 001: 3S -6.017284756 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.802 0.000 0.000 -859.802 :1S 002: 1S -2322.268010262 Ry :2S 002: 2S -355.324264130 Ry :2PP002: 2P* -332.849409441 Ry :2P 002: 2P -312.674469980 Ry :3S 002: 3S -70.068520229 Ry :3PP002: 3P* -60.830660976 Ry :3P 002: 3P -57.070353153 Ry :3DD002: 3D* -40.782220015 Ry :3D 002: 3D -39.995937615 Ry :4S 002: 4S -11.267939089 Ry :4PP002: 4P* -8.094178251 Ry :4P 002: 4P -7.380741288 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857686 0.000000 14883.099521 14888.957207 :RTO002: 2 114.708691 0.000000 226135.407340 226250.116031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001578 :DIS : CHARGE DISTANCE ( 0.0005346 for atom 1 spin 1) 0.0003462 :BIG check (qbig,qrms,qtot) 0.178D-03 0.279D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0000715 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001119 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 1.2131 Expected 0.2996 Next 0.1919 All 1.0455 :INFO : Bounds 0.134D+00 0.200D+00 0.521D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.794 RED 1.213 PRED 0.300 NEXT 0.192 :INFO : DMIXM and Projections 0.134D+00 0.192D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.227D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.911D-03 |PRATT|= 0.918D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.548 0.000 0.000 -47.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.548000000 partial forces ------- FeTe.scf0 -------- --------- :ITE805:805. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.36666 *10**21 V / m**2 V20 TOT/SRF= -0.31754 0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18333 0.00000 0.00000 0.18333 0.00000 0.00000 0.00000 0.18333 0.00000 0.00000 0.18333 0.00000 0.00000 0.00000 -0.36666 0.00000 0.00000 -0.36666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47377 *10**21 V / m**2 V20 TOT/SRF= -7.33850 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23688 0.00000 0.00000 4.23688 0.00000 0.00000 0.00000 4.23688 0.00000 0.00000 4.23688 0.00000 0.00000 0.00000 -8.47377 0.00000 0.00000 -8.47377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.170 0.000 0.000 813.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388728E-03 :DEN : DENSITY INTEGRALS = -12809.038192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48949 -0.73369 v5,v5c,v5x 0.12994 0.64138 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70152 v5,v5c,v5x 0.01098 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290409 -3.5290409 -3.5218117 -3.5218117 -3.5202387 :EIG00006: -3.5186381 -2.2575303 -2.2575050 -2.2562916 -2.2562023 :EIG00011: -2.2560447 -2.2560447 -2.2558003 -2.2558003 -2.2546922 :EIG00016: -2.2546502 -0.4891023 -0.3860804 0.0059519 0.1519981 :EIG00021: 0.1874091 0.1874091 0.2045226 0.2763159 0.2763159 :EIG00026: 0.2854939 0.3169041 0.3708251 0.3893558 0.3893558 :EIG00031: 0.4144789 0.4577379 0.5913024 0.5913024 0.6901633 :EIG00036: 0.7931963 0.7966668 0.8607849 0.8607849 0.8679112 :EIG00041: 1.1334193 1.1475599 1.1559697 1.3369472 1.3369472 :EIG00046: 1.3716517 1.4052868 1.4335921 1.4335921 1.4612213 :EIG00051: 1.5464675 1.5464675 1.6408792 1.6982653 1.7050333 :EIG00056: 1.7050333 1.7076042 1.7298809 1.7629022 1.8655420 :EIG00061: 1.9272552 1.9272552 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210356 2.00000000 :BAN00023: 23 0.181280 0.225062 2.00000000 :BAN00024: 24 0.209400 0.291235 2.00000000 :BAN00025: 25 0.238760 0.291235 2.00000000 :BAN00026: 26 0.239400 0.322181 2.00000000 :BAN00027: 27 0.264590 0.329305 2.00000000 :BAN00028: 28 0.273078 0.370834 1.96181140 :BAN00029: 29 0.314275 0.400371 1.89339956 :BAN00030: 30 0.315189 0.413622 1.81825336 :BAN00031: 31 0.345926 0.471264 0.21112613 :BAN00032: 32 0.346491 0.484663 0.11540955 :BAN00033: 33 0.420438 0.591302 0.00000000 :BAN00034: 34 0.420556 0.591302 0.00000000 :BAN00035: 35 0.678250 0.857384 0.00000000 :BAN00036: 36 0.679587 0.877191 0.00000000 :BAN00037: 37 0.699311 0.914558 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3572 1.1921 1.2998 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1995 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.337346 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.499692 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090567914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022245 Ry :2S 001: 2S -59.345696328 Ry :2PP001: 2P* -51.047788956 Ry :2P 001: 2P -50.130377640 Ry :3S 001: 3S -6.017291947 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.688 0.000 0.000 -860.688 :1S 002: 1S -2322.268004942 Ry :2S 002: 2S -355.324262384 Ry :2PP002: 2P* -332.849406830 Ry :2P 002: 2P -312.674467620 Ry :3S 002: 3S -70.068526985 Ry :3PP002: 3P* -60.830667379 Ry :3P 002: 3P -57.070359894 Ry :3DD002: 3D* -40.782225690 Ry :3D 002: 3D -39.995943413 Ry :4S 002: 4S -11.267952551 Ry :4PP002: 4P* -8.094191748 Ry :4P 002: 4P -7.380754869 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857666 0.000000 14883.099857 14888.957523 :RTO002: 2 114.709211 0.000000 226135.406027 226250.115237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001833 :DIS : CHARGE DISTANCE ( 0.0005211 for atom 1 spin 1) 0.0003522 :BIG check (qbig,qrms,qtot) 0.174D-03 0.276D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37675 DISTAN 0.0000576 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001109 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9035 Expected 0.1919 Next 0.1899 All 0.9809 :INFO : Bounds 0.137D+00 0.200D+00 0.527D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 0.903 PRED 0.192 NEXT 0.190 :INFO : DMIXM and Projections 0.137D+00 0.190D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.189D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.919D-03 ANGLE= 69.6 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.518 0.000 0.000 -47.518 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.518 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.518000000 partial forces ------- FeTe.scf0 -------- --------- :ITE806:806. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.36813 *10**21 V / m**2 V20 TOT/SRF= -0.31881 0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18407 0.00000 0.00000 0.18407 0.00000 0.00000 0.00000 0.18407 0.00000 0.00000 0.18407 0.00000 0.00000 0.00000 -0.36813 0.00000 0.00000 -0.36813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47380 *10**21 V / m**2 V20 TOT/SRF= -7.33853 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23690 0.00000 0.00000 4.23690 0.00000 0.00000 0.00000 4.23690 0.00000 0.00000 4.23690 0.00000 0.00000 0.00000 -8.47380 0.00000 0.00000 -8.47380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.667 0.000 0.000 813.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389229E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389229E-03 :DEN : DENSITY INTEGRALS = -12809.038298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48949 -0.73369 v5,v5c,v5x 0.12994 0.64138 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70152 v5,v5c,v5x 0.01098 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290399 -3.5290399 -3.5218107 -3.5218107 -3.5202331 :EIG00006: -3.5186324 -2.2575331 -2.2575078 -2.2562944 -2.2562052 :EIG00011: -2.2560467 -2.2560467 -2.2558023 -2.2558023 -2.2546941 :EIG00016: -2.2546521 -0.4891041 -0.3860825 0.0059514 0.1519972 :EIG00021: 0.1874100 0.1874100 0.2045220 0.2763159 0.2763159 :EIG00026: 0.2854972 0.3169079 0.3708252 0.3893569 0.3893569 :EIG00031: 0.4144785 0.4577382 0.5913023 0.5913023 0.6901618 :EIG00036: 0.7931956 0.7966671 0.8607841 0.8607841 0.8679115 :EIG00041: 1.1334199 1.1475598 1.1559692 1.3369460 1.3369460 :EIG00046: 1.3716513 1.4052861 1.4335913 1.4335913 1.4612199 :EIG00051: 1.5464667 1.5464667 1.6408790 1.6982648 1.7050330 :EIG00056: 1.7050330 1.7076038 1.7298802 1.7629013 1.8655412 :EIG00061: 1.9272547 1.9272547 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210356 2.00000000 :BAN00023: 23 0.181280 0.225061 2.00000000 :BAN00024: 24 0.209400 0.291236 2.00000000 :BAN00025: 25 0.238760 0.291236 2.00000000 :BAN00026: 26 0.239402 0.322184 2.00000000 :BAN00027: 27 0.264591 0.329308 2.00000000 :BAN00028: 28 0.273079 0.370834 1.96181278 :BAN00029: 29 0.314277 0.400372 1.89341605 :BAN00030: 30 0.315190 0.413622 1.81825529 :BAN00031: 31 0.345929 0.471265 0.21111959 :BAN00032: 32 0.346494 0.484663 0.11541237 :BAN00033: 33 0.420440 0.591302 0.00000000 :BAN00034: 34 0.420558 0.591302 0.00000000 :BAN00035: 35 0.678251 0.857383 0.00000000 :BAN00036: 36 0.679588 0.877191 0.00000000 :BAN00037: 37 0.699311 0.914557 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3572 1.1921 1.2998 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1995 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.336080 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7420 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.498952 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090578841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421019120 Ry :2S 001: 2S -59.345693567 Ry :2PP001: 2P* -51.047786198 Ry :2P 001: 2P -50.130374882 Ry :3S 001: 3S -6.017289225 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.119 0.000 0.000 -861.119 :1S 002: 1S -2322.268001641 Ry :2S 002: 2S -355.324259725 Ry :2PP002: 2P* -332.849403997 Ry :2P 002: 2P -312.674464838 Ry :3S 002: 3S -70.068526342 Ry :3PP002: 3P* -60.830666651 Ry :3P 002: 3P -57.070359257 Ry :3DD002: 3D* -40.782224777 Ry :3D 002: 3D -39.995942532 Ry :4S 002: 4S -11.267954470 Ry :4PP002: 4P* -8.094193769 Ry :4P 002: 4P -7.380756981 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857666 0.000000 14883.099793 14888.957459 :RTO002: 2 114.709364 0.000000 226135.405553 226250.114917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002002 :DIS : CHARGE DISTANCE ( 0.0005021 for atom 1 spin 1) 0.0003512 :BIG check (qbig,qrms,qtot) 0.167D-03 0.270D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000556 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001079 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9691 Expected 0.1899 Next 0.1951 All 0.9728 :INFO : Bounds 0.141D+00 0.200D+00 0.513D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 3.931 RED 0.969 PRED 0.190 NEXT 0.195 :INFO : DMIXM and Projections 0.141D+00 0.195D+00 :DIRP : |BROYD|= 0.434D-04 |PRATT|= 0.191D-03 ANGLE= 68.7 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.920D-03 ANGLE= 80.7 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.452 0.000 0.000 -47.452 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.452 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.452000000 partial forces ------- FeTe.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.36818 *10**21 V / m**2 V20 TOT/SRF= -0.31885 0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18409 0.00000 0.00000 0.18409 0.00000 0.00000 0.00000 0.18409 0.00000 0.00000 0.18409 0.00000 0.00000 0.00000 -0.36818 0.00000 0.00000 -0.36818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47448 *10**21 V / m**2 V20 TOT/SRF= -7.33911 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23724 0.00000 0.00000 4.23724 0.00000 0.00000 0.00000 4.23724 0.00000 0.00000 4.23724 0.00000 0.00000 0.00000 -8.47448 0.00000 0.00000 -8.47448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.589 0.000 0.000 813.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389402E-03 :DEN : DENSITY INTEGRALS = -12809.038546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48949 -0.73369 v5,v5c,v5x 0.12994 0.64138 -0.51144 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290398 -3.5290398 -3.5218106 -3.5218106 -3.5202330 :EIG00006: -3.5186323 -2.2575327 -2.2575074 -2.2562940 -2.2562047 :EIG00011: -2.2560458 -2.2560458 -2.2558014 -2.2558014 -2.2546932 :EIG00016: -2.2546512 -0.4891039 -0.3860823 0.0059513 0.1519975 :EIG00021: 0.1874102 0.1874102 0.2045222 0.2763160 0.2763160 :EIG00026: 0.2854973 0.3169082 0.3708254 0.3893568 0.3893568 :EIG00031: 0.4144785 0.4577378 0.5913020 0.5913020 0.6901621 :EIG00036: 0.7931960 0.7966668 0.8607839 0.8607839 0.8679115 :EIG00041: 1.1334200 1.1475594 1.1559684 1.3369461 1.3369461 :EIG00046: 1.3716509 1.4052857 1.4335908 1.4335908 1.4612202 :EIG00051: 1.5464664 1.5464664 1.6408787 1.6982642 1.7050329 :EIG00056: 1.7050329 1.7076043 1.7298800 1.7629017 1.8655413 :EIG00061: 1.9272543 1.9272543 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210356 2.00000000 :BAN00023: 23 0.181280 0.225061 2.00000000 :BAN00024: 24 0.209400 0.291236 2.00000000 :BAN00025: 25 0.238760 0.291236 2.00000000 :BAN00026: 26 0.239402 0.322185 2.00000000 :BAN00027: 27 0.264591 0.329308 2.00000000 :BAN00028: 28 0.273079 0.370835 1.96181296 :BAN00029: 29 0.314277 0.400372 1.89341293 :BAN00030: 30 0.315191 0.413623 1.81825491 :BAN00031: 31 0.345929 0.471265 0.21112067 :BAN00032: 32 0.346494 0.484663 0.11541210 :BAN00033: 33 0.420440 0.591302 0.00000000 :BAN00034: 34 0.420558 0.591302 0.00000000 :BAN00035: 35 0.678251 0.857383 0.00000000 :BAN00036: 36 0.679587 0.877191 0.00000000 :BAN00037: 37 0.699310 0.914557 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86508 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3572 1.1921 1.2998 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1818 6.1995 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.336104 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0146 -0.4420 9.9222 -2.2560 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7420 0.1772 0.0543 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.498770 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090560180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421012200 Ry :2S 001: 2S -59.345690869 Ry :2PP001: 2P* -51.047782992 Ry :2P 001: 2P -50.130371720 Ry :3S 001: 3S -6.017289137 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.082 0.000 0.000 -861.082 :1S 002: 1S -2322.267998782 Ry :2S 002: 2S -355.324256967 Ry :2PP002: 2P* -332.849401206 Ry :2P 002: 2P -312.674462056 Ry :3S 002: 3S -70.068524125 Ry :3PP002: 3P* -60.830664410 Ry :3P 002: 3P -57.070357045 Ry :3DD002: 3D* -40.782222482 Ry :3D 002: 3D -39.995940247 Ry :4S 002: 4S -11.267953396 Ry :4PP002: 4P* -8.094192771 Ry :4P 002: 4P -7.380756045 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857662 0.000000 14883.099703 14888.957365 :RTO002: 2 114.709321 0.000000 226135.405366 226250.114687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002031 :DIS : CHARGE DISTANCE ( 0.0005074 for atom 1 spin 1) 0.0003552 :BIG check (qbig,qrms,qtot) 0.169D-03 0.273D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001076 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.9936 Expected 0.1951 Next 0.5312 All 0.9967 :INFO : Bounds 0.141D+00 0.200D+00 0.188D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.994 PRED 0.195 NEXT 0.531 :INFO : DMIXM and Projections 0.141D+00 0.531D+00 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.204D-03 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.343D-02 |PRATT|= 0.923D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.493 0.000 0.000 -47.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.493000000 partial forces ------- FeTe.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.34249 *10**21 V / m**2 V20 TOT/SRF= -0.29661 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17125 0.00000 0.00000 0.17125 0.00000 0.00000 0.00000 0.17125 0.00000 0.00000 0.17125 0.00000 0.00000 0.00000 -0.34249 0.00000 0.00000 -0.34249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.42499 *10**21 V / m**2 V20 TOT/SRF= -7.29625 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21249 0.00000 0.00000 4.21249 0.00000 0.00000 0.00000 4.21249 0.00000 0.00000 4.21249 0.00000 0.00000 0.00000 -8.42499 0.00000 0.00000 -8.42499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.883 0.000 0.000 820.883 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395697E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395697E-03 :DEN : DENSITY INTEGRALS = -12809.045922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48952 -0.73366 v5,v5c,v5x 0.13004 0.64146 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71247 -0.70151 v5,v5c,v5x 0.01097 0.71247 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289608 -3.5289608 -3.5217306 -3.5217306 -3.5202100 :EIG00006: -3.5186091 -2.2575023 -2.2574770 -2.2562634 -2.2561741 :EIG00011: -2.2560172 -2.2560172 -2.2557728 -2.2557728 -2.2546664 :EIG00016: -2.2546244 -0.4891126 -0.3860910 0.0059578 0.1520189 :EIG00021: 0.1874113 0.1874113 0.2045591 0.2763179 0.2763179 :EIG00026: 0.2855139 0.3169174 0.3708933 0.3893730 0.3893730 :EIG00031: 0.4145446 0.4577704 0.5913245 0.5913245 0.6901393 :EIG00036: 0.7931994 0.7966702 0.8607841 0.8607841 0.8678918 :EIG00041: 1.1334265 1.1475712 1.1559892 1.3369183 1.3369183 :EIG00046: 1.3716844 1.4053040 1.4336103 1.4336103 1.4611959 :EIG00051: 1.5464823 1.5464823 1.6408686 1.6982717 1.7050317 :EIG00056: 1.7050317 1.7075833 1.7299025 1.7628724 1.8655372 :EIG00061: 1.9272613 1.9272613 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210387 2.00000000 :BAN00023: 23 0.181280 0.225058 2.00000000 :BAN00024: 24 0.209426 0.291240 2.00000000 :BAN00025: 25 0.238792 0.291240 2.00000000 :BAN00026: 26 0.239423 0.322198 2.00000000 :BAN00027: 27 0.264608 0.329334 2.00000000 :BAN00028: 28 0.273090 0.370903 1.96184332 :BAN00029: 29 0.314305 0.400382 1.89305047 :BAN00030: 30 0.315228 0.413625 1.81834370 :BAN00031: 31 0.345957 0.471293 0.21127931 :BAN00032: 32 0.346522 0.484690 0.11548320 :BAN00033: 33 0.420481 0.591325 0.00000000 :BAN00034: 34 0.420599 0.591325 0.00000000 :BAN00035: 35 0.678260 0.857398 0.00000000 :BAN00036: 36 0.679597 0.877199 0.00000000 :BAN00037: 37 0.699333 0.914548 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0329 2.1656 4.3544 0.0000 1.3573 1.1919 1.2996 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1292 0.4579 0.1818 6.1993 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.351255 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7565 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7420 0.1772 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.495013 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088910639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.794121833 = 26.1626942162 sum_i Sigma_oo(i)*n(i)/2= 81.8426061155 *n/2= 81.8594689257 :EORB -0.74459235425 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420884268 Ry :2S 001: 2S -59.345553233 Ry :2PP001: 2P* -51.047645317 Ry :2P 001: 2P -50.130234061 Ry :3S 001: 3S -6.017221382 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 866.639 0.000 0.000 -866.639 :1S 002: 1S -2322.267959943 Ry :2S 002: 2S -355.324217037 Ry :2PP002: 2P* -332.849361488 Ry :2P 002: 2P -312.674422275 Ry :3S 002: 3S -70.068483266 Ry :3PP002: 3P* -60.830623575 Ry :3P 002: 3P -57.070316255 Ry :3DD002: 3D* -40.782181692 Ry :3D 002: 3D -39.995899462 Ry :4S 002: 4S -11.267919909 Ry :4PP002: 4P* -8.094160065 Ry :4P 002: 4P -7.380723938 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858223 0.000000 14883.097335 14888.955558 :RTO002: 2 114.709689 0.000000 226135.402863 226250.112551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001915 :DIS : CHARGE DISTANCE ( 0.0002182 for atom 1 spin 1) 0.0002049 :BIG check (qbig,qrms,qtot) 0.727D-04 0.145D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37656 DISTAN 0.0000530 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000559 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.7735 Expected 0.5312 Next 0.5247 All 0.5473 :INFO : Bounds 0.258D+00 0.200D+00 0.191D+00 0.191D+00 :DIRM : MEMORY 8/8 RESCALE 4.042 RED 0.774 PRED 0.531 NEXT 0.525 :INFO : DMIXM and Projections 0.191D+00 0.525D+00 :DIRP : |BROYD|= 0.644D-03 |PRATT|= 0.254D-03 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.681D-03 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.191 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.756 0.000 0.000 -45.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.756000000 partial forces ------- FeTe.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40832E+00 :EFG001: EFG = -0.34293 *10**21 V / m**2 V20 TOT/SRF= -0.29699 0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17147 0.00000 0.00000 0.17147 0.00000 0.00000 0.00000 0.17147 0.00000 0.00000 0.17147 0.00000 0.00000 0.00000 -0.34293 0.00000 0.00000 -0.34293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43215 *10**21 V / m**2 V20 TOT/SRF= -7.30245 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21607 0.00000 0.00000 4.21607 0.00000 0.00000 0.00000 4.21607 0.00000 0.00000 4.21607 0.00000 0.00000 0.00000 -8.43215 0.00000 0.00000 -8.43215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.560 0.000 0.000 812.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393660E-03 :DEN : DENSITY INTEGRALS = -12809.046024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48952 -0.73366 v5,v5c,v5x 0.12999 0.64141 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289908 -3.5289908 -3.5217610 -3.5217610 -3.5202514 :EIG00006: -3.5186507 -2.2574648 -2.2574395 -2.2562257 -2.2561364 :EIG00011: -2.2559822 -2.2559822 -2.2557378 -2.2557378 -2.2546320 :EIG00016: -2.2545900 -0.4890879 -0.3860603 0.0059548 0.1520157 :EIG00021: 0.1874083 0.1874083 0.2045455 0.2763221 0.2763221 :EIG00026: 0.2854902 0.3168955 0.3708728 0.3893626 0.3893626 :EIG00031: 0.4145197 0.4577588 0.5913256 0.5913256 0.6901625 :EIG00036: 0.7932106 0.7966669 0.8607851 0.8607851 0.8679065 :EIG00041: 1.1334232 1.1475623 1.1559792 1.3369320 1.3369320 :EIG00046: 1.3716775 1.4053054 1.4336124 1.4336124 1.4612186 :EIG00051: 1.5464819 1.5464819 1.6408715 1.6982739 1.7050374 :EIG00056: 1.7050374 1.7076017 1.7299000 1.7628907 1.8655411 :EIG00061: 1.9272555 1.9272555 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155698 0.210376 2.00000000 :BAN00023: 23 0.181286 0.225075 2.00000000 :BAN00024: 24 0.209415 0.291239 2.00000000 :BAN00025: 25 0.238779 0.291239 2.00000000 :BAN00026: 26 0.239405 0.322176 2.00000000 :BAN00027: 27 0.264598 0.329313 2.00000000 :BAN00028: 28 0.273075 0.370882 1.96183021 :BAN00029: 29 0.314284 0.400377 1.89308085 :BAN00030: 30 0.315209 0.413626 1.81835043 :BAN00031: 31 0.345931 0.471282 0.21128536 :BAN00032: 32 0.346496 0.484681 0.11545315 :BAN00033: 33 0.420454 0.591326 0.00000000 :BAN00034: 34 0.420572 0.591326 0.00000000 :BAN00035: 35 0.678255 0.857394 0.00000000 :BAN00036: 36 0.679592 0.877200 0.00000000 :BAN00037: 37 0.699323 0.914556 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2591 0.0328 2.1656 4.3544 0.0000 1.3577 1.1870 1.2995 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1819 6.1993 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.537658 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.518147 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088530200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420999302 Ry :2S 001: 2S -59.345636861 Ry :2PP001: 2P* -51.047733114 Ry :2P 001: 2P -50.130321490 Ry :3S 001: 3S -6.017257607 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.283 0.000 0.000 -860.283 :1S 002: 1S -2322.267943645 Ry :2S 002: 2S -355.324199565 Ry :2PP002: 2P* -332.849344546 Ry :2P 002: 2P -312.674405188 Ry :3S 002: 3S -70.068458042 Ry :3PP002: 3P* -60.830598672 Ry :3P 002: 3P -57.070291005 Ry :3DD002: 3D* -40.782157575 Ry :3D 002: 3D -39.995875222 Ry :4S 002: 4S -11.267884898 Ry :4PP002: 4P* -8.094124710 Ry :4P 002: 4P -7.380688263 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858780 0.000000 14883.098757 14888.957538 :RTO002: 2 114.705662 0.000000 226135.404507 226250.110168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000395 :DIS : CHARGE DISTANCE ( 0.0001077 for atom 1 spin 1) 0.0000736 :BIG check (qbig,qrms,qtot) 0.359D-04 0.573D-04 0.736D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37660 DISTAN 0.0000821 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002357 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 3.1751 Expected 0.5247 Next 0.1610 All 3.9411 :INFO : Bounds 0.953D-01 0.200D+00 0.621D+00 0.953D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 3.175 PRED 0.525 NEXT 0.161 :INFO : DMIXM and Projections 0.953D-01 0.161D+00 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.202D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.135D-02 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4071279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.723 0.000 0.000 -47.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.723000000 partial forces ------- FeTe.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.35323 *10**21 V / m**2 V20 TOT/SRF= -0.30590 0.00979 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17661 0.00000 0.00000 0.17661 0.00000 0.00000 0.00000 0.17661 0.00000 0.00000 0.17661 0.00000 0.00000 0.00000 -0.35323 0.00000 0.00000 -0.35323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.43104 *10**21 V / m**2 V20 TOT/SRF= -7.30150 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21552 0.00000 0.00000 4.21552 0.00000 0.00000 0.00000 4.21552 0.00000 0.00000 4.21552 0.00000 0.00000 0.00000 -8.43104 0.00000 0.00000 -8.43104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.103 0.000 0.000 815.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394011E-03 :DEN : DENSITY INTEGRALS = -12809.043485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48956 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22321 -0.48956 -0.73365 v5,v5c,v5x 0.13000 0.64143 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290014 -3.5290014 -3.5217715 -3.5217715 -3.5202219 :EIG00006: -3.5186211 -2.2574996 -2.2574743 -2.2562607 -2.2561715 :EIG00011: -2.2560170 -2.2560170 -2.2557726 -2.2557726 -2.2546669 :EIG00016: -2.2546250 -0.4891017 -0.3860767 0.0059475 0.1519983 :EIG00021: 0.1874089 0.1874089 0.2045300 0.2763185 0.2763185 :EIG00026: 0.2855039 0.3169117 0.3708546 0.3893649 0.3893649 :EIG00031: 0.4145049 0.4577546 0.5913223 0.5913223 0.6901513 :EIG00036: 0.7931998 0.7966706 0.8607767 0.8607767 0.8679092 :EIG00041: 1.1334238 1.1475617 1.1559796 1.3369266 1.3369266 :EIG00046: 1.3716709 1.4053027 1.4336082 1.4336082 1.4612120 :EIG00051: 1.5464752 1.5464752 1.6408734 1.6982736 1.7050359 :EIG00056: 1.7050359 1.7075934 1.7298936 1.7628834 1.8655335 :EIG00061: 1.9272548 1.9272548 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210369 2.00000000 :BAN00023: 23 0.181283 0.225066 2.00000000 :BAN00024: 24 0.209413 0.291238 2.00000000 :BAN00025: 25 0.238767 0.291238 2.00000000 :BAN00026: 26 0.239406 0.322189 2.00000000 :BAN00027: 27 0.264590 0.329320 2.00000000 :BAN00028: 28 0.273078 0.370864 1.96182157 :BAN00029: 29 0.314284 0.400377 1.89325194 :BAN00030: 30 0.315203 0.413624 1.81831400 :BAN00031: 31 0.345940 0.471281 0.21116636 :BAN00032: 32 0.346505 0.484679 0.11544614 :BAN00033: 33 0.420458 0.591322 0.00000000 :BAN00034: 34 0.420576 0.591322 0.00000000 :BAN00035: 35 0.678257 0.857390 0.00000000 :BAN00036: 36 0.679594 0.877194 0.00000000 :BAN00037: 37 0.699319 0.914550 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86510 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46527 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0328 2.1656 4.3544 0.0000 1.3576 1.1871 1.2995 2.4147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.526518 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2560 0.0002 -2.1053 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.516958 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089343914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420944020 Ry :2S 001: 2S -59.345606836 Ry :2PP001: 2P* -51.047699887 Ry :2P 001: 2P -50.130288549 Ry :3S 001: 3S -6.017254338 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.313 0.000 0.000 -862.313 :1S 002: 1S -2322.267971480 Ry :2S 002: 2S -355.324229489 Ry :2PP002: 2P* -332.849373867 Ry :2P 002: 2P -312.674434680 Ry :3S 002: 3S -70.068494212 Ry :3PP002: 3P* -60.830634594 Ry :3P 002: 3P -57.070327139 Ry :3DD002: 3D* -40.782192931 Ry :3D 002: 3D -39.995910661 Ry :4S 002: 4S -11.267922450 Ry :4PP002: 4P* -8.094161884 Ry :4P 002: 4P -7.380725194 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858775 0.000000 14883.098027 14888.956802 :RTO002: 2 114.707280 0.000000 226135.403778 226250.111058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4071279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000818 :DIS : CHARGE DISTANCE ( 0.0001659 for atom 1 spin 1) 0.0001239 :BIG check (qbig,qrms,qtot) 0.553D-04 0.925D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0000724 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002144 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.8957 Expected 0.1610 Next 0.1028 All 0.9089 :INFO : Bounds 0.105D+00 0.200D+00 0.973D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 0.896 PRED 0.161 NEXT 0.103 :INFO : DMIXM and Projections 0.105D+00 0.103D+00 :DIRP : |BROYD|= 0.535D-03 |PRATT|= 0.202D-03 ANGLE= 120.5 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.135D-02 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.210 0.000 0.000 -47.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.210000000 partial forces ------- FeTe.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.33408 *10**21 V / m**2 V20 TOT/SRF= -0.28932 0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16704 0.00000 0.00000 0.16704 0.00000 0.00000 0.00000 0.16704 0.00000 0.00000 0.16704 0.00000 0.00000 0.00000 -0.33408 0.00000 0.00000 -0.33408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43258 *10**21 V / m**2 V20 TOT/SRF= -7.30283 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21629 0.00000 0.00000 4.21629 0.00000 0.00000 0.00000 4.21629 0.00000 0.00000 4.21629 0.00000 0.00000 0.00000 -8.43258 0.00000 0.00000 -8.43258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.406 0.000 0.000 814.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394395E-03 :DEN : DENSITY INTEGRALS = -12809.048424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48949 -0.73367 v5,v5c,v5x 0.13001 0.64143 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289586 -3.5289586 -3.5217285 -3.5217285 -3.5202463 :EIG00006: -3.5186456 -2.2574536 -2.2574284 -2.2562144 -2.2561252 :EIG00011: -2.2559697 -2.2559697 -2.2557253 -2.2557253 -2.2546191 :EIG00016: -2.2545771 -0.4890881 -0.3860613 0.0059637 0.1520358 :EIG00021: 0.1874134 0.1874134 0.2045704 0.2763260 0.2763260 :EIG00026: 0.2854965 0.3168994 0.3709056 0.3893698 0.3893698 :EIG00031: 0.4145517 0.4577695 0.5913306 0.5913306 0.6901607 :EIG00036: 0.7932164 0.7966679 0.8607921 0.8607921 0.8678975 :EIG00041: 1.1334259 1.1475684 1.1559858 1.3369298 1.3369298 :EIG00046: 1.3716875 1.4053076 1.4336158 1.4336158 1.4612120 :EIG00051: 1.5464891 1.5464891 1.6408689 1.6982747 1.7050359 :EIG00056: 1.7050359 1.7076005 1.7299082 1.7628879 1.8655469 :EIG00061: 1.9272600 1.9272600 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155710 0.210390 2.00000000 :BAN00023: 23 0.181288 0.225075 2.00000000 :BAN00024: 24 0.209425 0.291244 2.00000000 :BAN00025: 25 0.238801 0.291244 2.00000000 :BAN00026: 26 0.239418 0.322182 2.00000000 :BAN00027: 27 0.264615 0.329321 2.00000000 :BAN00028: 28 0.273085 0.370915 1.96184878 :BAN00029: 29 0.314301 0.400383 1.89290147 :BAN00030: 30 0.315230 0.413630 1.81837935 :BAN00031: 31 0.345943 0.471292 0.21138906 :BAN00032: 32 0.346508 0.484690 0.11548133 :BAN00033: 33 0.420471 0.591331 0.00000000 :BAN00034: 34 0.420589 0.591331 0.00000000 :BAN00035: 35 0.678258 0.857401 0.00000000 :BAN00036: 36 0.679595 0.877206 0.00000000 :BAN00037: 37 0.699334 0.914558 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0328 2.1656 4.3544 0.0000 1.3577 1.1869 1.2994 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.544966 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.516185 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087757956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420968937 Ry :2S 001: 2S -59.345603872 Ry :2PP001: 2P* -51.047700238 Ry :2P 001: 2P -50.130288604 Ry :3S 001: 3S -6.017233208 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.583 0.000 0.000 -861.583 :1S 002: 1S -2322.267936697 Ry :2S 002: 2S -355.324189969 Ry :2PP002: 2P* -332.849335541 Ry :2P 002: 2P -312.674396010 Ry :3S 002: 3S -70.068443592 Ry :3PP002: 3P* -60.830584416 Ry :3P 002: 3P -57.070276599 Ry :3DD002: 3D* -40.782143700 Ry :3D 002: 3D -39.995861286 Ry :4S 002: 4S -11.267870697 Ry :4PP002: 4P* -8.094110879 Ry :4P 002: 4P -7.380674685 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858827 0.000000 14883.098474 14888.957301 :RTO002: 2 114.705560 0.000000 226135.404671 226250.110230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0002354 for atom 1 spin 1) 0.0001458 :BIG check (qbig,qrms,qtot) 0.785D-04 0.121D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37670 DISTAN 0.0000897 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002587 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 1.2232 Expected 0.1028 Next 0.0949 All 1.2074 :INFO : Bounds 0.868D-01 0.200D+00 0.105D+01 0.868D-01 :DIRM : MEMORY 8/8 RESCALE 4.296 RED 1.223 PRED 0.103 NEXT 0.095 :INFO : DMIXM and Projections 0.868D-01 0.949D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.208D-03 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.552D-03 |PRATT|= 0.135D-02 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.177 0.000 0.000 -47.177 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.177 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.177000000 partial forces ------- FeTe.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40831E+00 :EFG001: EFG = -0.33711 *10**21 V / m**2 V20 TOT/SRF= -0.29195 0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16855 0.00000 0.00000 0.16855 0.00000 0.00000 0.00000 0.16855 0.00000 0.00000 0.16855 0.00000 0.00000 0.00000 -0.33711 0.00000 0.00000 -0.33711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43311 *10**21 V / m**2 V20 TOT/SRF= -7.30329 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21656 0.00000 0.00000 4.21656 0.00000 0.00000 0.00000 4.21656 0.00000 0.00000 4.21656 0.00000 0.00000 0.00000 -8.43311 0.00000 0.00000 -8.43311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.797 0.000 0.000 815.797 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394196E-03 :DEN : DENSITY INTEGRALS = -12809.047996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64144 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22316 -0.48949 -0.73367 v5,v5c,v5x 0.13001 0.64144 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289669 -3.5289669 -3.5217369 -3.5217369 -3.5202397 :EIG00006: -3.5186389 -2.2574577 -2.2574325 -2.2562187 -2.2561294 :EIG00011: -2.2559735 -2.2559735 -2.2557291 -2.2557291 -2.2546228 :EIG00016: -2.2545808 -0.4890913 -0.3860653 0.0059634 0.1520290 :EIG00021: 0.1874123 0.1874123 0.2045624 0.2763243 0.2763243 :EIG00026: 0.2854993 0.3169019 0.3708957 0.3893695 0.3893695 :EIG00031: 0.4145427 0.4577708 0.5913297 0.5913297 0.6901573 :EIG00036: 0.7932109 0.7966689 0.8607908 0.8607908 0.8678974 :EIG00041: 1.1334257 1.1475691 1.1559874 1.3369280 1.3369280 :EIG00046: 1.3716886 1.4053072 1.4336156 1.4336156 1.4612098 :EIG00051: 1.5464887 1.5464887 1.6408693 1.6982757 1.7050354 :EIG00056: 1.7050354 1.7075974 1.7299066 1.7628852 1.8655457 :EIG00061: 1.9272604 1.9272604 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155708 0.210389 2.00000000 :BAN00023: 23 0.181287 0.225072 2.00000000 :BAN00024: 24 0.209426 0.291243 2.00000000 :BAN00025: 25 0.238794 0.291243 2.00000000 :BAN00026: 26 0.239417 0.322184 2.00000000 :BAN00027: 27 0.264610 0.329323 2.00000000 :BAN00028: 28 0.273084 0.370905 1.96184140 :BAN00029: 29 0.314298 0.400382 1.89297704 :BAN00030: 30 0.315225 0.413628 1.81836774 :BAN00031: 31 0.345943 0.471291 0.21134039 :BAN00032: 32 0.346509 0.484690 0.11547343 :BAN00033: 33 0.420470 0.591330 0.00000000 :BAN00034: 34 0.420588 0.591330 0.00000000 :BAN00035: 35 0.678258 0.857401 0.00000000 :BAN00036: 36 0.679595 0.877205 0.00000000 :BAN00037: 37 0.699333 0.914556 0.00000000 Energy to separate low and high energystates: -0.04404 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0328 2.1656 4.3544 0.0000 1.3577 1.1870 1.2994 2.4149 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.540827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.515688 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087946390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420984674 Ry :2S 001: 2S -59.345614468 Ry :2PP001: 2P* -51.047711574 Ry :2P 001: 2P -50.130299871 Ry :3S 001: 3S -6.017236729 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.625 0.000 0.000 -862.625 :1S 002: 1S -2322.267932785 Ry :2S 002: 2S -355.324187081 Ry :2PP002: 2P* -332.849332385 Ry :2P 002: 2P -312.674392931 Ry :3S 002: 3S -70.068443652 Ry :3PP002: 3P* -60.830584353 Ry :3P 002: 3P -57.070276663 Ry :3DD002: 3D* -40.782143371 Ry :3D 002: 3D -39.995861002 Ry :4S 002: 4S -11.267874080 Ry :4PP002: 4P* -8.094114397 Ry :4P 002: 4P -7.380678323 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858822 0.000000 14883.098663 14888.957485 :RTO002: 2 114.705897 0.000000 226135.404414 226250.110311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000613 :DIS : CHARGE DISTANCE ( 0.0002291 for atom 1 spin 1) 0.0001452 :BIG check (qbig,qrms,qtot) 0.764D-04 0.119D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000870 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002480 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.9640 Expected 0.0949 Next 0.0771 All 0.9591 :INFO : Bounds 0.905D-01 0.200D+00 0.130D+01 0.905D-01 :DIRM : MEMORY 8/8 RESCALE 4.358 RED 0.964 PRED 0.095 NEXT 0.077 :INFO : DMIXM and Projections 0.905D-01 0.771D-01 :DIRP : |BROYD|= 0.573D-03 |PRATT|= 0.213D-03 ANGLE= 127.6 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.135D-02 ANGLE= 153.7 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.828 0.000 0.000 -46.828 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.828 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.828000000 partial forces ------- FeTe.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40833E+00 :EFG001: EFG = -0.31582 *10**21 V / m**2 V20 TOT/SRF= -0.27351 0.00999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 -0.31582 0.00000 0.00000 -0.31582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43807 *10**21 V / m**2 V20 TOT/SRF= -7.30758 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21904 0.00000 0.00000 4.21904 0.00000 0.00000 0.00000 4.21904 0.00000 0.00000 4.21904 0.00000 0.00000 0.00000 -8.43807 0.00000 0.00000 -8.43807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.128 0.000 0.000 811.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447760E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394998E-03 :DEN : DENSITY INTEGRALS = -12809.050009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22309 -0.48941 -0.73368 v5,v5c,v5x 0.12999 0.64141 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289191 -3.5289191 -3.5216890 -3.5216890 -3.5202966 :EIG00006: -3.5186960 -2.2574394 -2.2574141 -2.2561997 -2.2561104 :EIG00011: -2.2559537 -2.2559537 -2.2557093 -2.2557093 -2.2546026 :EIG00016: -2.2545606 -0.4890788 -0.3860512 0.0059722 0.1520747 :EIG00021: 0.1874106 0.1874106 0.2046146 0.2763266 0.2763266 :EIG00026: 0.2854741 0.3168740 0.3709573 0.3893651 0.3893651 :EIG00031: 0.4145989 0.4577691 0.5913266 0.5913266 0.6901720 :EIG00036: 0.7932380 0.7966573 0.8608049 0.8608049 0.8678856 :EIG00041: 1.1334247 1.1475699 1.1559796 1.3369373 1.3369373 :EIG00046: 1.3716874 1.4053057 1.4336143 1.4336143 1.4612145 :EIG00051: 1.5464927 1.5464927 1.6408657 1.6982657 1.7050345 :EIG00056: 1.7050345 1.7076109 1.7299159 1.7628986 1.8655566 :EIG00061: 1.9272602 1.9272602 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155726 0.210398 2.00000000 :BAN00023: 23 0.181287 0.225084 2.00000000 :BAN00024: 24 0.209424 0.291244 2.00000000 :BAN00025: 25 0.238822 0.291244 2.00000000 :BAN00026: 26 0.239425 0.322162 2.00000000 :BAN00027: 27 0.264640 0.329308 2.00000000 :BAN00028: 28 0.273087 0.370967 1.96188527 :BAN00029: 29 0.314310 0.400380 1.89246639 :BAN00030: 30 0.315253 0.413630 1.81844819 :BAN00031: 31 0.345933 0.471292 0.21168157 :BAN00032: 32 0.346498 0.484690 0.11551859 :BAN00033: 33 0.420472 0.591327 0.00000000 :BAN00034: 34 0.420589 0.591327 0.00000000 :BAN00035: 35 0.678255 0.857403 0.00000000 :BAN00036: 36 0.679591 0.877210 0.00000000 :BAN00037: 37 0.699342 0.914566 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2589 0.0328 2.1656 4.3544 0.0000 1.3579 1.1866 1.2992 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1295 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.569813 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.516391 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087092247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420940554 Ry :2S 001: 2S -59.345588055 Ry :2PP001: 2P* -51.047682801 Ry :2P 001: 2P -50.130271312 Ry :3S 001: 3S -6.017223872 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.083 0.000 0.000 -859.083 :1S 002: 1S -2322.267940500 Ry :2S 002: 2S -355.324190350 Ry :2PP002: 2P* -332.849336795 Ry :2P 002: 2P -312.674397013 Ry :3S 002: 3S -70.068435013 Ry :3PP002: 3P* -60.830576208 Ry :3P 002: 3P -57.070268036 Ry :3DD002: 3D* -40.782136279 Ry :3D 002: 3D -39.995853735 Ry :4S 002: 4S -11.267855157 Ry :4PP002: 4P* -8.094095258 Ry :4P 002: 4P -7.380658950 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858768 0.000000 14883.098297 14888.957064 :RTO002: 2 114.704433 0.000000 226135.405576 226250.110010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000801 :DIS : CHARGE DISTANCE ( 0.0002325 for atom 1 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.775D-04 0.123D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0001092 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003162 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 1.2654 Expected 0.0771 Next 0.0623 All 1.2741 :INFO : Bounds 0.711D-01 0.200D+00 0.160D+01 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 4.507 RED 1.265 PRED 0.077 NEXT 0.062 :INFO : DMIXM and Projections 0.711D-01 0.623D-01 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.218D-03 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.135D-02 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.955 0.000 0.000 -47.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.955000000 partial forces ------- FeTe.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40832E+00 :EFG001: EFG = -0.32793 *10**21 V / m**2 V20 TOT/SRF= -0.28400 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 0.16397 0.00000 0.00000 0.16397 0.00000 0.00000 0.00000 -0.32793 0.00000 0.00000 -0.32793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43510 *10**21 V / m**2 V20 TOT/SRF= -7.30501 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 4.21755 0.00000 0.00000 4.21755 0.00000 0.00000 0.00000 -8.43510 0.00000 0.00000 -8.43510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.246 0.000 0.000 812.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394244E-03 :DEN : DENSITY INTEGRALS = -12809.049195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48946 -0.73367 v5,v5c,v5x 0.12999 0.64141 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289458 -3.5289458 -3.5217158 -3.5217158 -3.5202631 :EIG00006: -3.5186624 -2.2574454 -2.2574202 -2.2562061 -2.2561168 :EIG00011: -2.2559613 -2.2559613 -2.2557169 -2.2557169 -2.2546106 :EIG00016: -2.2545686 -0.4890821 -0.3860544 0.0059664 0.1520500 :EIG00021: 0.1874146 0.1874146 0.2045863 0.2763283 0.2763283 :EIG00026: 0.2854889 0.3168916 0.3709229 0.3893691 0.3893691 :EIG00031: 0.4145676 0.4577674 0.5913302 0.5913302 0.6901676 :EIG00036: 0.7932257 0.7966648 0.8607968 0.8607968 0.8678955 :EIG00041: 1.1334255 1.1475678 1.1559825 1.3369348 1.3369348 :EIG00046: 1.3716859 1.4053070 1.4336150 1.4336150 1.4612162 :EIG00051: 1.5464903 1.5464903 1.6408677 1.6982717 1.7050361 :EIG00056: 1.7050361 1.7076067 1.7299109 1.7628938 1.8655508 :EIG00061: 1.9272599 1.9272599 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155716 0.210392 2.00000000 :BAN00023: 23 0.181290 0.225081 2.00000000 :BAN00024: 24 0.209424 0.291246 2.00000000 :BAN00025: 25 0.238814 0.291246 2.00000000 :BAN00026: 26 0.239421 0.322176 2.00000000 :BAN00027: 27 0.264624 0.329316 2.00000000 :BAN00028: 28 0.273087 0.370932 1.96186181 :BAN00029: 29 0.314305 0.400383 1.89276008 :BAN00030: 30 0.315238 0.413632 1.81839829 :BAN00031: 31 0.345940 0.471292 0.21148686 :BAN00032: 32 0.346505 0.484690 0.11549296 :BAN00033: 33 0.420471 0.591330 0.00000000 :BAN00034: 34 0.420589 0.591330 0.00000000 :BAN00035: 35 0.678257 0.857401 0.00000000 :BAN00036: 36 0.679594 0.877208 0.00000000 :BAN00037: 37 0.699336 0.914563 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0328 2.1656 4.3544 0.0000 1.3578 1.1868 1.2994 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.553112 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.516852 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087437794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420954723 Ry :2S 001: 2S -59.345597123 Ry :2PP001: 2P* -51.047692513 Ry :2P 001: 2P -50.130280966 Ry :3S 001: 3S -6.017230592 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.933 0.000 0.000 -859.933 :1S 002: 1S -2322.267938483 Ry :2S 002: 2S -355.324190061 Ry :2PP002: 2P* -332.849336067 Ry :2P 002: 2P -312.674396411 Ry :3S 002: 3S -70.068439192 Ry :3PP002: 3P* -60.830580203 Ry :3P 002: 3P -57.070272204 Ry :3DD002: 3D* -40.782139882 Ry :3D 002: 3D -39.995857403 Ry :4S 002: 4S -11.267862445 Ry :4PP002: 4P* -8.094102561 Ry :4P 002: 4P -7.380666289 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858787 0.000000 14883.098400 14888.957188 :RTO002: 2 114.704912 0.000000 226135.405227 226250.110139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000661 :DIS : CHARGE DISTANCE ( 0.0002177 for atom 1 spin 1) 0.0001419 :BIG check (qbig,qrms,qtot) 0.726D-04 0.114D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37673 DISTAN 0.0000963 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002753 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.8763 Expected 0.0623 Next 0.0637 All 0.8712 :INFO : Bounds 0.816D-01 0.200D+00 0.157D+01 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 4.600 RED 0.876 PRED 0.062 NEXT 0.064 :INFO : DMIXM and Projections 0.816D-01 0.637D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.225D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.614D-03 |PRATT|= 0.135D-02 ANGLE= 134.6 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.687 0.000 0.000 -47.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.687000000 partial forces ------- FeTe.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40832E+00 :EFG001: EFG = -0.32783 *10**21 V / m**2 V20 TOT/SRF= -0.28391 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16391 0.00000 0.00000 0.16391 0.00000 0.00000 0.00000 0.16391 0.00000 0.00000 0.16391 0.00000 0.00000 0.00000 -0.32783 0.00000 0.00000 -0.32783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43626 *10**21 V / m**2 V20 TOT/SRF= -7.30601 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21813 0.00000 0.00000 4.21813 0.00000 0.00000 0.00000 4.21813 0.00000 0.00000 4.21813 0.00000 0.00000 0.00000 -8.43626 0.00000 0.00000 -8.43626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.946 0.000 0.000 811.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447306E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394443E-03 :DEN : DENSITY INTEGRALS = -12809.048995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48946 -0.73367 v5,v5c,v5x 0.12999 0.64142 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289426 -3.5289426 -3.5217125 -3.5217125 -3.5202643 :EIG00006: -3.5186636 -2.2574454 -2.2574201 -2.2562059 -2.2561167 :EIG00011: -2.2559613 -2.2559613 -2.2557169 -2.2557169 -2.2546106 :EIG00016: -2.2545687 -0.4890817 -0.3860538 0.0059664 0.1520517 :EIG00021: 0.1874144 0.1874144 0.2045882 0.2763285 0.2763285 :EIG00026: 0.2854890 0.3168917 0.3709265 0.3893691 0.3893691 :EIG00031: 0.4145704 0.4577679 0.5913308 0.5913308 0.6901678 :EIG00036: 0.7932272 0.7966651 0.8607968 0.8607968 0.8678957 :EIG00041: 1.1334260 1.1475682 1.1559829 1.3369344 1.3369344 :EIG00046: 1.3716862 1.4053073 1.4336158 1.4336158 1.4612153 :EIG00051: 1.5464906 1.5464906 1.6408685 1.6982724 1.7050362 :EIG00056: 1.7050362 1.7076073 1.7299113 1.7628942 1.8655511 :EIG00061: 1.9272597 1.9272597 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155716 0.210393 2.00000000 :BAN00023: 23 0.181290 0.225081 2.00000000 :BAN00024: 24 0.209425 0.291246 2.00000000 :BAN00025: 25 0.238815 0.291246 2.00000000 :BAN00026: 26 0.239422 0.322176 2.00000000 :BAN00027: 27 0.264625 0.329317 2.00000000 :BAN00028: 28 0.273087 0.370936 1.96186377 :BAN00029: 29 0.314306 0.400383 1.89273266 :BAN00030: 30 0.315240 0.413632 1.81840599 :BAN00031: 31 0.345940 0.471293 0.21150129 :BAN00032: 32 0.346505 0.484691 0.11549629 :BAN00033: 33 0.420472 0.591331 0.00000000 :BAN00034: 34 0.420590 0.591331 0.00000000 :BAN00035: 35 0.678258 0.857402 0.00000000 :BAN00036: 36 0.679594 0.877208 0.00000000 :BAN00037: 37 0.699337 0.914563 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271606 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2590 0.0328 2.1656 4.3544 0.0000 1.3578 1.1868 1.2993 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.554386 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.516850 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087397800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420959542 Ry :2S 001: 2S -59.345597273 Ry :2PP001: 2P* -51.047693211 Ry :2P 001: 2P -50.130281617 Ry :3S 001: 3S -6.017228563 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.701 0.000 0.000 -859.701 :1S 002: 1S -2322.267943588 Ry :2S 002: 2S -355.324194738 Ry :2PP002: 2P* -332.849340869 Ry :2P 002: 2P -312.674401177 Ry :3S 002: 3S -70.068442268 Ry :3PP002: 3P* -60.830583347 Ry :3P 002: 3P -57.070275272 Ry :3DD002: 3D* -40.782143178 Ry :3D 002: 3D -39.995860672 Ry :4S 002: 4S -11.267863083 Ry :4PP002: 4P* -8.094103052 Ry :4P 002: 4P -7.380666660 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858804 0.000000 14883.098442 14888.957246 :RTO002: 2 114.704896 0.000000 226135.405391 226250.110287 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710881 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0002364 for atom 1 spin 1) 0.0001525 :BIG check (qbig,qrms,qtot) 0.788D-04 0.123D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000980 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002838 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 1.0242 Expected 0.0637 Next 0.0608 All 1.0303 :INFO : Bounds 0.792D-01 0.200D+00 0.165D+01 0.792D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 1.024 PRED 0.064 NEXT 0.061 :INFO : DMIXM and Projections 0.792D-01 0.608D-01 :DIRP : |BROYD|= 0.462D-04 |PRATT|= 0.227D-03 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.135D-02 ANGLE= 130.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.755 0.000 0.000 -47.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.755000000 partial forces ------- FeTe.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40832E+00 :EFG001: EFG = -0.32762 *10**21 V / m**2 V20 TOT/SRF= -0.28373 0.00993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16381 0.00000 0.00000 0.16381 0.00000 0.00000 0.00000 0.16381 0.00000 0.00000 0.16381 0.00000 0.00000 0.00000 -0.32762 0.00000 0.00000 -0.32762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43652 *10**21 V / m**2 V20 TOT/SRF= -7.30624 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21826 0.00000 0.00000 4.21826 0.00000 0.00000 0.00000 4.21826 0.00000 0.00000 4.21826 0.00000 0.00000 0.00000 -8.43652 0.00000 0.00000 -8.43652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.799 0.000 0.000 811.799 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394362E-03 :DEN : DENSITY INTEGRALS = -12809.048755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48946 -0.73367 v5,v5c,v5x 0.12999 0.64142 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71248 -0.70151 v5,v5c,v5x 0.01097 0.71248 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289414 -3.5289414 -3.5217113 -3.5217113 -3.5202652 :EIG00006: -3.5186645 -2.2574466 -2.2574213 -2.2562071 -2.2561179 :EIG00011: -2.2559628 -2.2559628 -2.2557184 -2.2557184 -2.2546122 :EIG00016: -2.2545702 -0.4890818 -0.3860539 0.0059664 0.1520524 :EIG00021: 0.1874143 0.1874143 0.2045892 0.2763284 0.2763284 :EIG00026: 0.2854888 0.3168914 0.3709279 0.3893690 0.3893690 :EIG00031: 0.4145718 0.4577677 0.5913308 0.5913308 0.6901679 :EIG00036: 0.7932277 0.7966653 0.8607969 0.8607969 0.8678958 :EIG00041: 1.1334260 1.1475685 1.1559832 1.3369345 1.3369345 :EIG00046: 1.3716860 1.4053074 1.4336159 1.4336159 1.4612150 :EIG00051: 1.5464906 1.5464906 1.6408690 1.6982728 1.7050362 :EIG00056: 1.7050362 1.7076074 1.7299114 1.7628943 1.8655512 :EIG00061: 1.9272599 1.9272599 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155716 0.210393 2.00000000 :BAN00023: 23 0.181290 0.225082 2.00000000 :BAN00024: 24 0.209425 0.291246 2.00000000 :BAN00025: 25 0.238816 0.291246 2.00000000 :BAN00026: 26 0.239422 0.322176 2.00000000 :BAN00027: 27 0.264626 0.329316 2.00000000 :BAN00028: 28 0.273087 0.370937 1.96186479 :BAN00029: 29 0.314306 0.400383 1.89272185 :BAN00030: 30 0.315241 0.413632 1.81840796 :BAN00031: 31 0.345940 0.471293 0.21150768 :BAN00032: 32 0.346505 0.484691 0.11549772 :BAN00033: 33 0.420472 0.591331 0.00000000 :BAN00034: 34 0.420590 0.591331 0.00000000 :BAN00035: 35 0.678258 0.857402 0.00000000 :BAN00036: 36 0.679594 0.877208 0.00000000 :BAN00037: 37 0.699337 0.914563 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271604 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2589 0.0328 2.1656 4.3544 0.0000 1.3578 1.1868 1.2993 2.4150 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.554965 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.517006 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087414851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420962004 Ry :2S 001: 2S -59.345597633 Ry :2PP001: 2P* -51.047693810 Ry :2P 001: 2P -50.130282196 Ry :3S 001: 3S -6.017228018 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.575 0.000 0.000 -859.575 :1S 002: 1S -2322.267946859 Ry :2S 002: 2S -355.324198096 Ry :2PP002: 2P* -332.849344224 Ry :2P 002: 2P -312.674404534 Ry :3S 002: 3S -70.068445343 Ry :3PP002: 3P* -60.830586435 Ry :3P 002: 3P -57.070278339 Ry :3DD002: 3D* -40.782146303 Ry :3D 002: 3D -39.995863790 Ry :4S 002: 4S -11.267864956 Ry :4PP002: 4P* -8.094104824 Ry :4P 002: 4P -7.380668352 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858805 0.000000 14883.098479 14888.957284 :RTO002: 2 114.704935 0.000000 226135.405512 226250.110447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0002420 for atom 1 spin 1) 0.0001552 :BIG check (qbig,qrms,qtot) 0.807D-04 0.126D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37671 DISTAN 0.0000986 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002859 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 1.0067 Expected 0.0608 Next 0.0579 All 1.0074 :INFO : Bounds 0.786D-01 0.200D+00 0.173D+01 0.786D-01 :DIRM : MEMORY 8/8 RESCALE 4.804 RED 1.007 PRED 0.061 NEXT 0.058 :INFO : DMIXM and Projections 0.786D-01 0.579D-01 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.232D-03 ANGLE= 151.6 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.135D-02 ANGLE= 162.6 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.776 0.000 0.000 -47.776 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.776 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.776000000 partial forces ------- FeTe.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40832E+00 :EFG001: EFG = -0.31735 *10**21 V / m**2 V20 TOT/SRF= -0.27483 0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15867 0.00000 0.00000 0.15867 0.00000 0.00000 0.00000 0.15867 0.00000 0.00000 0.15867 0.00000 0.00000 0.00000 -0.31735 0.00000 0.00000 -0.31735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10681E+00 :EFG002: EFG = -8.43488 *10**21 V / m**2 V20 TOT/SRF= -7.30482 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21744 0.00000 0.00000 4.21744 0.00000 0.00000 0.00000 4.21744 0.00000 0.00000 4.21744 0.00000 0.00000 0.00000 -8.43488 0.00000 0.00000 -8.43488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.644 0.000 0.000 811.644 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394741E-03 :DEN : DENSITY INTEGRALS = -12809.048405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64142 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48942 -0.73368 v5,v5c,v5x 0.13000 0.64142 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01097 0.71249 -0.70152 v5,v5c,v5x 0.01097 0.71249 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5289191 -3.5289191 -3.5216889 -3.5216889 -3.5202936 :EIG00006: -3.5186929 -2.2574510 -2.2574257 -2.2562111 -2.2561219 :EIG00011: -2.2559673 -2.2559673 -2.2557229 -2.2557229 -2.2546167 :EIG00016: -2.2545748 -0.4890830 -0.3860560 0.0059697 0.1520705 :EIG00021: 0.1874090 0.1874090 0.2046117 0.2763247 0.2763247 :EIG00026: 0.2854757 0.3168757 0.3709557 0.3893649 0.3893649 :EIG00031: 0.4145981 0.4577690 0.5913268 0.5913268 0.6901681 :EIG00036: 0.7932354 0.7966593 0.8608026 0.8608026 0.8678866 :EIG00041: 1.1334246 1.1475715 1.1559827 1.3369348 1.3369348 :EIG00046: 1.3716867 1.4053068 1.4336156 1.4336156 1.4612109 :EIG00051: 1.5464919 1.5464919 1.6408683 1.6982685 1.7050344 :EIG00056: 1.7050344 1.7076073 1.7299150 1.7628954 1.8655541 :EIG00061: 1.9272610 1.9272610 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155723 0.210397 2.00000000 :BAN00023: 23 0.181286 0.225082 2.00000000 :BAN00024: 24 0.209424 0.291242 2.00000000 :BAN00025: 25 0.238821 0.291242 2.00000000 :BAN00026: 26 0.239425 0.322163 2.00000000 :BAN00027: 27 0.264637 0.329309 2.00000000 :BAN00028: 28 0.273086 0.370965 1.96188407 :BAN00029: 29 0.314309 0.400379 1.89248114 :BAN00030: 30 0.315252 0.413629 1.81844841 :BAN00031: 31 0.345933 0.471292 0.21166558 :BAN00032: 32 0.346499 0.484690 0.11552080 :BAN00033: 33 0.420473 0.591327 0.00000000 :BAN00034: 34 0.420591 0.591327 0.00000000 :BAN00035: 35 0.678256 0.857402 0.00000000 :BAN00036: 36 0.679592 0.877209 0.00000000 :BAN00037: 37 0.699343 0.914564 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2589 0.0328 2.1656 4.3544 0.0000 1.3579 1.1866 1.2992 2.4152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4579 0.1819 6.1992 0.3014 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.568923 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.517040 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.087388969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420955929 Ry :2S 001: 2S -59.345590096 Ry :2PP001: 2P* -51.047686382 Ry :2P 001: 2P -50.130274760 Ry :3S 001: 3S -6.017222338 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.413 0.000 0.000 -859.413 :1S 002: 1S -2322.267954365 Ry :2S 002: 2S -355.324206284 Ry :2PP002: 2P* -332.849352322 Ry :2P 002: 2P -312.674412660 Ry :3S 002: 3S -70.068453414 Ry :3PP002: 3P* -60.830594513 Ry :3P 002: 3P -57.070286387 Ry :3DD002: 3D* -40.782154435 Ry :3D 002: 3D -39.995871914 Ry :4S 002: 4S -11.267870494 Ry :4PP002: 4P* -8.094110118 Ry :4P 002: 4P -7.380673458 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858802 0.000000 14883.098440 14888.957242 :RTO002: 2 114.705046 0.000000 226135.405717 226250.110763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000672 :DIS : CHARGE DISTANCE ( 0.0002704 for atom 1 spin 1) 0.0001688 :BIG check (qbig,qrms,qtot) 0.901D-04 0.139D-03 0.169D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37669 DISTAN 0.0001080 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003161 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.1004 Expected 0.0579 Next 0.0887 All 1.1052 :INFO : Bounds 0.711D-01 0.200D+00 0.113D+01 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 5.250 RED 1.100 PRED 0.058 NEXT 0.089 :INFO : DMIXM and Projections 0.711D-01 0.887D-01 :DIRP : |BROYD|= 0.248D-02 |PRATT|= 0.251D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.138D-01 |PRATT|= 0.136D-02 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.769 0.000 0.000 -47.769 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.769 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.769000000 partial forces ------- FeTe.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.42095 *10**21 V / m**2 V20 TOT/SRF= -0.36455 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21047 0.00000 0.00000 0.21047 0.00000 0.00000 0.00000 0.21047 0.00000 0.00000 0.21047 0.00000 0.00000 0.00000 -0.42095 0.00000 0.00000 -0.42095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43446 *10**21 V / m**2 V20 TOT/SRF= -7.30445 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21723 0.00000 0.00000 4.21723 0.00000 0.00000 0.00000 4.21723 0.00000 0.00000 4.21723 0.00000 0.00000 0.00000 -8.43446 0.00000 0.00000 -8.43446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.650 0.000 0.000 813.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390171E-03 :DEN : DENSITY INTEGRALS = -12809.046626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48982 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22341 -0.48982 -0.73360 v5,v5c,v5x 0.12999 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71243 -0.70146 v5,v5c,v5x 0.01096 0.71243 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291492 -3.5291492 -3.5219198 -3.5219198 -3.5200158 :EIG00006: -3.5184148 -2.2574473 -2.2574220 -2.2562111 -2.2561218 :EIG00011: -2.2559694 -2.2559694 -2.2557250 -2.2557250 -2.2546200 :EIG00016: -2.2545780 -0.4890831 -0.3860488 0.0059247 0.1518739 :EIG00021: 0.1874535 0.1874535 0.2043747 0.2763534 0.2763534 :EIG00026: 0.2856002 0.3170278 0.3706669 0.3894009 0.3894009 :EIG00031: 0.4143271 0.4577490 0.5913633 0.5913633 0.6901562 :EIG00036: 0.7931511 0.7967198 0.8607370 0.8607370 0.8679817 :EIG00041: 1.1334352 1.1475421 1.1559915 1.3369264 1.3369264 :EIG00046: 1.3716712 1.4053148 1.4336194 1.4336194 1.4612460 :EIG00051: 1.5464728 1.5464728 1.6408806 1.6983140 1.7050521 :EIG00056: 1.7050521 1.7075974 1.7298742 1.7628758 1.8655145 :EIG00061: 1.9272499 1.9272499 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155645 0.210345 2.00000000 :BAN00023: 23 0.181317 0.225075 2.00000000 :BAN00024: 24 0.209425 0.291278 2.00000000 :BAN00025: 25 0.238642 0.291278 2.00000000 :BAN00026: 26 0.239394 0.322285 2.00000000 :BAN00027: 27 0.264516 0.329377 2.00000000 :BAN00028: 28 0.273093 0.370676 1.96169822 :BAN00029: 29 0.314267 0.400410 1.89493419 :BAN00030: 30 0.315131 0.413652 1.81803230 :BAN00031: 31 0.345994 0.471293 0.21004931 :BAN00032: 32 0.346559 0.484695 0.11528598 :BAN00033: 33 0.420458 0.591363 0.00000000 :BAN00034: 34 0.420577 0.591363 0.00000000 :BAN00035: 35 0.678272 0.857391 0.00000000 :BAN00036: 36 0.679612 0.877193 0.00000000 :BAN00037: 37 0.699285 0.914548 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5200 6.2592 0.0329 2.1656 4.3544 0.0000 1.3570 1.1883 1.3002 2.4136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1819 6.1994 0.3013 0.0265 0.2242 :VZZ001: EFG INSIDE SPHERE 1 = -0.428871 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1771 0.0544 0.2601 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519601 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088888574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8138110462 = 26.1653023926 sum_i Sigma_oo(i)*n(i)/2= 81.8590253604 *n/2= 81.8597898739 :EORB -0.741745271556 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421039543 Ry :2S 001: 2S -59.345668073 Ry :2PP001: 2P* -51.047765467 Ry :2P 001: 2P -50.130353739 Ry :3S 001: 3S -6.017284959 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.287 0.000 0.000 -861.287 :1S 002: 1S -2322.267919843 Ry :2S 002: 2S -355.324172879 Ry :2PP002: 2P* -332.849318181 Ry :2P 002: 2P -312.674378718 Ry :3S 002: 3S -70.068432507 Ry :3PP002: 3P* -60.830573088 Ry :3P 002: 3P -57.070265542 Ry :3DD002: 3D* -40.782131693 Ry :3D 002: 3D -39.995849376 Ry :4S 002: 4S -11.267867632 Ry :4PP002: 4P* -8.094108199 Ry :4P 002: 4P -7.380672335 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858925 0.000000 14883.098900 14888.957824 :RTO002: 2 114.705730 0.000000 226135.403762 226250.109491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000640 :DIS : CHARGE DISTANCE ( 0.0000640 for atom 2 spin 1) 0.0000515 :BIG check (qbig,qrms,qtot) 0.213D-04 0.375D-04 0.515D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0000226 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0000224 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.1564 Expected 0.0887 Next 0.9902 All 0.0782 :INFO : Bounds 0.142D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.768 RED 0.156 PRED 0.089 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.790D-04 |PRATT|= 0.678D-04 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.150D-03 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.637 0.000 0.000 -47.637 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.637 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.637000000 partial forces ------- FeTe.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.42054 *10**21 V / m**2 V20 TOT/SRF= -0.36420 0.00941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 -0.42054 0.00000 0.00000 -0.42054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43864 *10**21 V / m**2 V20 TOT/SRF= -7.30808 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21932 0.00000 0.00000 4.21932 0.00000 0.00000 0.00000 4.21932 0.00000 0.00000 4.21932 0.00000 0.00000 0.00000 -8.43864 0.00000 0.00000 -8.43864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.961 0.000 0.000 812.961 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389966E-03 :DEN : DENSITY INTEGRALS = -12809.045852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48982 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22342 -0.48982 -0.73360 v5,v5c,v5x 0.12998 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71242 -0.70146 v5,v5c,v5x 0.01096 0.71242 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291513 -3.5291513 -3.5219218 -3.5219218 -3.5200139 :EIG00006: -3.5184129 -2.2574515 -2.2574263 -2.2562154 -2.2561261 :EIG00011: -2.2559733 -2.2559733 -2.2557289 -2.2557289 -2.2546237 :EIG00016: -2.2545817 -0.4890828 -0.3860483 0.0059235 0.1518726 :EIG00021: 0.1874544 0.1874544 0.2043726 0.2763539 0.2763539 :EIG00026: 0.2856008 0.3170292 0.3706648 0.3894010 0.3894010 :EIG00031: 0.4143244 0.4577469 0.5913629 0.5913629 0.6901571 :EIG00036: 0.7931515 0.7967202 0.8607358 0.8607358 0.8679834 :EIG00041: 1.1334349 1.1475413 1.1559909 1.3369273 1.3369273 :EIG00046: 1.3716696 1.4053142 1.4336186 1.4336186 1.4612472 :EIG00051: 1.5464716 1.5464716 1.6408805 1.6983141 1.7050522 :EIG00056: 1.7050522 1.7075985 1.7298732 1.7628763 1.8655142 :EIG00061: 1.9272495 1.9272495 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155643 0.210343 2.00000000 :BAN00023: 23 0.181318 0.225075 2.00000000 :BAN00024: 24 0.209424 0.291279 2.00000000 :BAN00025: 25 0.238641 0.291279 2.00000000 :BAN00026: 26 0.239394 0.322286 2.00000000 :BAN00027: 27 0.264516 0.329377 2.00000000 :BAN00028: 28 0.273093 0.370674 1.96169779 :BAN00029: 29 0.314267 0.400410 1.89495010 :BAN00030: 30 0.315131 0.413653 1.81802969 :BAN00031: 31 0.345995 0.471292 0.21003818 :BAN00032: 32 0.346560 0.484694 0.11528425 :BAN00033: 33 0.420457 0.591363 0.00000000 :BAN00034: 34 0.420576 0.591363 0.00000000 :BAN00035: 35 0.678272 0.857390 0.00000000 :BAN00036: 36 0.679611 0.877192 0.00000000 :BAN00037: 37 0.699284 0.914548 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1939 1.3005 2.4070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1987 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.200340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559759 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090473867 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421033468 Ry :2S 001: 2S -59.345666161 Ry :2PP001: 2P* -51.047763009 Ry :2P 001: 2P -50.130351330 Ry :3S 001: 3S -6.017285769 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.756 0.000 0.000 -860.756 :1S 002: 1S -2322.267934326 Ry :2S 002: 2S -355.324186262 Ry :2PP002: 2P* -332.849331828 Ry :2P 002: 2P -312.674392288 Ry :3S 002: 3S -70.068442880 Ry :3PP002: 3P* -60.830583592 Ry :3P 002: 3P -57.070275899 Ry :3DD002: 3D* -40.782142465 Ry :3D 002: 3D -39.995860099 Ry :4S 002: 4S -11.267873118 Ry :4PP002: 4P* -8.094113390 Ry :4P 002: 4P -7.380677285 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858701 0.000000 14883.098840 14888.957540 :RTO002: 2 114.703886 0.000000 226135.404333 226250.108220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0011660 for atom 1 spin 1) 0.0006115 :BIG check (qbig,qrms,qtot) 0.389D-03 0.584D-03 0.612D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0001237 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003670 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 12.2355 Expected 0.9902 Next 0.0669 All 14.8522 :INFO : Bounds 0.505D-01 0.200D+00 0.149D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.768 RED 12.236 PRED 0.990 NEXT 0.067 :INFO : DMIXM and Projections 0.505D-01 0.669D-01 :DIRP : |BROYD|= 0.430D-04 |PRATT|= 0.185D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.111D-02 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269570 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.795 0.000 0.000 -47.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.795000000 partial forces ------- FeTe.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.41980 *10**21 V / m**2 V20 TOT/SRF= -0.36356 0.00942 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20990 0.00000 0.00000 0.20990 0.00000 0.00000 0.00000 0.20990 0.00000 0.00000 0.20990 0.00000 0.00000 0.00000 -0.41980 0.00000 0.00000 -0.41980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.43673 *10**21 V / m**2 V20 TOT/SRF= -7.30642 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21836 0.00000 0.00000 4.21836 0.00000 0.00000 0.00000 4.21836 0.00000 0.00000 4.21836 0.00000 0.00000 0.00000 -8.43673 0.00000 0.00000 -8.43673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.233 0.000 0.000 813.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390117E-03 :DEN : DENSITY INTEGRALS = -12809.046176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48981 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22341 -0.48981 -0.73360 v5,v5c,v5x 0.12998 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71243 -0.70146 v5,v5c,v5x 0.01096 0.71243 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291490 -3.5291490 -3.5219195 -3.5219195 -3.5200187 :EIG00006: -3.5184177 -2.2574499 -2.2574246 -2.2562137 -2.2561244 :EIG00011: -2.2559717 -2.2559717 -2.2557273 -2.2557273 -2.2546222 :EIG00016: -2.2545802 -0.4890830 -0.3860487 0.0059243 0.1518748 :EIG00021: 0.1874530 0.1874530 0.2043754 0.2763530 0.2763530 :EIG00026: 0.2855986 0.3170263 0.3706678 0.3894001 0.3894001 :EIG00031: 0.4143276 0.4577478 0.5913623 0.5913623 0.6901569 :EIG00036: 0.7931520 0.7967191 0.8607370 0.8607370 0.8679816 :EIG00041: 1.1334348 1.1475418 1.1559908 1.3369270 1.3369270 :EIG00046: 1.3716702 1.4053142 1.4336187 1.4336187 1.4612463 :EIG00051: 1.5464721 1.5464721 1.6408804 1.6983133 1.7050520 :EIG00056: 1.7050520 1.7075981 1.7298738 1.7628764 1.8655147 :EIG00061: 1.9272496 1.9272496 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155645 0.210344 2.00000000 :BAN00023: 23 0.181317 0.225075 2.00000000 :BAN00024: 24 0.209424 0.291278 2.00000000 :BAN00025: 25 0.238643 0.291278 2.00000000 :BAN00026: 26 0.239393 0.322284 2.00000000 :BAN00027: 27 0.264517 0.329376 2.00000000 :BAN00028: 28 0.273093 0.370677 1.96169930 :BAN00029: 29 0.314267 0.400409 1.89491948 :BAN00030: 30 0.315131 0.413652 1.81803503 :BAN00031: 31 0.345993 0.471292 0.21005956 :BAN00032: 32 0.346558 0.484694 0.11528663 :BAN00033: 33 0.420457 0.591362 0.00000000 :BAN00034: 34 0.420576 0.591362 0.00000000 :BAN00035: 35 0.678272 0.857391 0.00000000 :BAN00036: 36 0.679611 0.877192 0.00000000 :BAN00037: 37 0.699284 0.914548 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1938 1.3005 2.4071 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1987 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.202307 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7418 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559731 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090444468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421035661 Ry :2S 001: 2S -59.345667354 Ry :2PP001: 2P* -51.047764348 Ry :2P 001: 2P -50.130352656 Ry :3S 001: 3S -6.017285857 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.968 0.000 0.000 -860.968 :1S 002: 1S -2322.267927793 Ry :2S 002: 2S -355.324180285 Ry :2PP002: 2P* -332.849325721 Ry :2P 002: 2P -312.674386219 Ry :3S 002: 3S -70.068438352 Ry :3PP002: 3P* -60.830579002 Ry :3P 002: 3P -57.070271379 Ry :3DD002: 3D* -40.782137747 Ry :3D 002: 3D -39.995855404 Ry :4S 002: 4S -11.267870860 Ry :4PP002: 4P* -8.094111264 Ry :4P 002: 4P -7.380675268 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858702 0.000000 14883.098860 14888.957561 :RTO002: 2 114.703871 0.000000 226135.404060 226250.107931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000617 :DIS : CHARGE DISTANCE ( 0.0011639 for atom 1 spin 1) 0.0006128 :BIG check (qbig,qrms,qtot) 0.388D-03 0.583D-03 0.613D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0001225 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003638 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9909 Expected 0.0669 Next 0.0299 All 0.9913 :INFO : Bounds 0.509D-01 0.200D+00 0.335D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 0.991 PRED 0.067 NEXT 0.030 :INFO : DMIXM and Projections 0.509D-01 0.299D-01 :DIRP : |BROYD|= 0.355D-03 |PRATT|= 0.185D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.111D-02 ANGLE= 119.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.735 0.000 0.000 -47.735 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.735 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.735000000 partial forces ------- FeTe.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40830E+00 :EFG001: EFG = -0.42053 *10**21 V / m**2 V20 TOT/SRF= -0.36419 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 -0.42053 0.00000 0.00000 -0.42053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45513 *10**21 V / m**2 V20 TOT/SRF= -7.32236 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22757 0.00000 0.00000 4.22757 0.00000 0.00000 0.00000 4.22757 0.00000 0.00000 4.22757 0.00000 0.00000 0.00000 -8.45513 0.00000 0.00000 -8.45513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.494 0.000 0.000 811.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388942E-03 :DEN : DENSITY INTEGRALS = -12809.043108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64138 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64138 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70146 v5,v5c,v5x 0.01096 0.71241 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291588 -3.5291588 -3.5219293 -3.5219293 -3.5199885 :EIG00006: -3.5183874 -2.2574681 -2.2574428 -2.2562323 -2.2561431 :EIG00011: -2.2559887 -2.2559887 -2.2557443 -2.2557443 -2.2546382 :EIG00016: -2.2545962 -0.4890833 -0.3860483 0.0059187 0.1518632 :EIG00021: 0.1874618 0.1874618 0.2043602 0.2763586 0.2763586 :EIG00026: 0.2856128 0.3170449 0.3706532 0.3894065 0.3894065 :EIG00031: 0.4143114 0.4577424 0.5913656 0.5913656 0.6901573 :EIG00036: 0.7931497 0.7967256 0.8607296 0.8607296 0.8679915 :EIG00041: 1.1334352 1.1475398 1.1559927 1.3369285 1.3369285 :EIG00046: 1.3716667 1.4053136 1.4336176 1.4336176 1.4612496 :EIG00051: 1.5464687 1.5464687 1.6408806 1.6983179 1.7050528 :EIG00056: 1.7050528 1.7075997 1.7298701 1.7628744 1.8655118 :EIG00061: 1.9272498 1.9272498 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155638 0.210340 2.00000000 :BAN00023: 23 0.181322 0.225076 2.00000000 :BAN00024: 24 0.209424 0.291285 2.00000000 :BAN00025: 25 0.238632 0.291285 2.00000000 :BAN00026: 26 0.239395 0.322300 2.00000000 :BAN00027: 27 0.264513 0.329384 2.00000000 :BAN00028: 28 0.273099 0.370663 1.96169300 :BAN00029: 29 0.314270 0.400415 1.89508020 :BAN00030: 30 0.315129 0.413657 1.81800899 :BAN00031: 31 0.346006 0.471294 0.20994104 :BAN00032: 32 0.346570 0.484696 0.11527676 :BAN00033: 33 0.420460 0.591366 0.00000000 :BAN00034: 34 0.420579 0.591366 0.00000000 :BAN00035: 35 0.678274 0.857388 0.00000000 :BAN00036: 36 0.679614 0.877190 0.00000000 :BAN00037: 37 0.699280 0.914548 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.191222 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559417 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090727648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421012939 Ry :2S 001: 2S -59.345652757 Ry :2PP001: 2P* -51.047748516 Ry :2P 001: 2P -50.130336936 Ry :3S 001: 3S -6.017281928 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.563 0.000 0.000 -859.563 :1S 002: 1S -2322.267988733 Ry :2S 002: 2S -355.324236784 Ry :2PP002: 2P* -332.849383289 Ry :2P 002: 2P -312.674443472 Ry :3S 002: 3S -70.068482475 Ry :3PP002: 3P* -60.830623661 Ry :3P 002: 3P -57.070315429 Ry :3DD002: 3D* -40.782183517 Ry :3D 002: 3D -39.995900969 Ry :4S 002: 4S -11.267894402 Ry :4PP002: 4P* -8.094133564 Ry :4P 002: 4P -7.380696550 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858700 0.000000 14883.098666 14888.957366 :RTO002: 2 114.704208 0.000000 226135.406563 226250.110771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DIS : CHARGE DISTANCE ( 0.0012042 for atom 1 spin 1) 0.0006209 :BIG check (qbig,qrms,qtot) 0.401D-03 0.602D-03 0.621D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003831 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0559 Expected 0.0299 Next 0.0276 All 1.0531 :INFO : Bounds 0.484D-01 0.200D+00 0.362D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.782 RED 1.056 PRED 0.030 NEXT 0.028 :INFO : DMIXM and Projections 0.484D-01 0.276D-01 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.187D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.111D-02 ANGLE= 134.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.069 0.000 0.000 -48.069 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.069 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.069000000 partial forces ------- FeTe.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.42045 *10**21 V / m**2 V20 TOT/SRF= -0.36412 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21022 0.00000 0.00000 0.21022 0.00000 0.00000 0.00000 0.21022 0.00000 0.00000 0.21022 0.00000 0.00000 0.00000 -0.42045 0.00000 0.00000 -0.42045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45531 *10**21 V / m**2 V20 TOT/SRF= -7.32251 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22765 0.00000 0.00000 4.22765 0.00000 0.00000 0.00000 4.22765 0.00000 0.00000 4.22765 0.00000 0.00000 0.00000 -8.45531 0.00000 0.00000 -8.45531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.857 0.000 0.000 811.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388903E-03 :DEN : DENSITY INTEGRALS = -12809.043174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70145 v5,v5c,v5x 0.01096 0.71241 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291591 -3.5291591 -3.5219296 -3.5219296 -3.5199870 :EIG00006: -3.5183860 -2.2574684 -2.2574432 -2.2562327 -2.2561435 :EIG00011: -2.2559890 -2.2559890 -2.2557446 -2.2557446 -2.2546385 :EIG00016: -2.2545965 -0.4890840 -0.3860492 0.0059185 0.1518620 :EIG00021: 0.1874614 0.1874614 0.2043590 0.2763582 0.2763582 :EIG00026: 0.2856134 0.3170453 0.3706523 0.3894067 0.3894067 :EIG00031: 0.4143107 0.4577433 0.5913659 0.5913659 0.6901563 :EIG00036: 0.7931487 0.7967260 0.8607291 0.8607291 0.8679912 :EIG00041: 1.1334353 1.1475403 1.1559935 1.3369276 1.3369276 :EIG00046: 1.3716677 1.4053140 1.4336181 1.4336181 1.4612487 :EIG00051: 1.5464690 1.5464690 1.6408808 1.6983185 1.7050527 :EIG00056: 1.7050527 1.7075986 1.7298702 1.7628734 1.8655114 :EIG00061: 1.9272501 1.9272501 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155637 0.210340 2.00000000 :BAN00023: 23 0.181322 0.225076 2.00000000 :BAN00024: 24 0.209425 0.291285 2.00000000 :BAN00025: 25 0.238630 0.291285 2.00000000 :BAN00026: 26 0.239395 0.322300 2.00000000 :BAN00027: 27 0.264512 0.329384 2.00000000 :BAN00028: 28 0.273099 0.370662 1.96169199 :BAN00029: 29 0.314270 0.400415 1.89508897 :BAN00030: 30 0.315128 0.413656 1.81800872 :BAN00031: 31 0.346006 0.471295 0.20993389 :BAN00032: 32 0.346571 0.484696 0.11527642 :BAN00033: 33 0.420460 0.591366 0.00000000 :BAN00034: 34 0.420580 0.591366 0.00000000 :BAN00035: 35 0.678275 0.857389 0.00000000 :BAN00036: 36 0.679614 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.190727 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559306 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090742756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013275 Ry :2S 001: 2S -59.345651989 Ry :2PP001: 2P* -51.047747868 Ry :2P 001: 2P -50.130336278 Ry :3S 001: 3S -6.017281552 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.827 0.000 0.000 -859.827 :1S 002: 1S -2322.267986221 Ry :2S 002: 2S -355.324234843 Ry :2PP002: 2P* -332.849381221 Ry :2P 002: 2P -312.674441442 Ry :3S 002: 3S -70.068481691 Ry :3PP002: 3P* -60.830622829 Ry :3P 002: 3P -57.070314643 Ry :3DD002: 3D* -40.782182591 Ry :3D 002: 3D -39.995900060 Ry :4S 002: 4S -11.267894613 Ry :4PP002: 4P* -8.094133803 Ry :4P 002: 4P -7.380696816 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858713 0.000000 14883.098663 14888.957377 :RTO002: 2 114.704291 0.000000 226135.406461 226250.110752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000374 :DIS : CHARGE DISTANCE ( 0.0012134 for atom 1 spin 1) 0.0006254 :BIG check (qbig,qrms,qtot) 0.404D-03 0.607D-03 0.625D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001302 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003852 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 1.0044 Expected 0.0276 Next 0.0274 All 1.0054 :INFO : Bounds 0.481D-01 0.200D+00 0.365D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.787 RED 1.004 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.481D-01 0.274D-01 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.187D-03 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.563D-04 |PRATT|= 0.111D-02 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.970 0.000 0.000 -47.970 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.970 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.970000000 partial forces ------- FeTe.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.42054 *10**21 V / m**2 V20 TOT/SRF= -0.36420 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 0.21027 0.00000 0.00000 0.21027 0.00000 0.00000 0.00000 -0.42054 0.00000 0.00000 -0.42054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45531 *10**21 V / m**2 V20 TOT/SRF= -7.32251 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22765 0.00000 0.00000 4.22765 0.00000 0.00000 0.00000 4.22765 0.00000 0.00000 4.22765 0.00000 0.00000 0.00000 -8.45531 0.00000 0.00000 -8.45531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.005 0.000 0.000 812.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388886E-03 :DEN : DENSITY INTEGRALS = -12809.043240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22345 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70145 v5,v5c,v5x 0.01096 0.71241 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291592 -3.5291592 -3.5219297 -3.5219297 -3.5199859 :EIG00006: -3.5183849 -2.2574684 -2.2574431 -2.2562327 -2.2561434 :EIG00011: -2.2559890 -2.2559890 -2.2557446 -2.2557446 -2.2546385 :EIG00016: -2.2545965 -0.4890843 -0.3860495 0.0059185 0.1518615 :EIG00021: 0.1874615 0.1874615 0.2043585 0.2763582 0.2763582 :EIG00026: 0.2856140 0.3170458 0.3706519 0.3894069 0.3894069 :EIG00031: 0.4143103 0.4577437 0.5913662 0.5913662 0.6901558 :EIG00036: 0.7931483 0.7967262 0.8607289 0.8607289 0.8679913 :EIG00041: 1.1334354 1.1475405 1.1559939 1.3369272 1.3369272 :EIG00046: 1.3716680 1.4053142 1.4336183 1.4336183 1.4612484 :EIG00051: 1.5464691 1.5464691 1.6408809 1.6983188 1.7050527 :EIG00056: 1.7050527 1.7075982 1.7298703 1.7628729 1.8655112 :EIG00061: 1.9272503 1.9272503 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155637 0.210340 2.00000000 :BAN00023: 23 0.181322 0.225075 2.00000000 :BAN00024: 24 0.209425 0.291285 2.00000000 :BAN00025: 25 0.238630 0.291285 2.00000000 :BAN00026: 26 0.239395 0.322301 2.00000000 :BAN00027: 27 0.264512 0.329385 2.00000000 :BAN00028: 28 0.273099 0.370661 1.96169155 :BAN00029: 29 0.314270 0.400415 1.89509460 :BAN00030: 30 0.315128 0.413656 1.81800810 :BAN00031: 31 0.346006 0.471295 0.20992950 :BAN00032: 32 0.346571 0.484697 0.11527624 :BAN00033: 33 0.420461 0.591366 0.00000000 :BAN00034: 34 0.420580 0.591366 0.00000000 :BAN00035: 35 0.678275 0.857389 0.00000000 :BAN00036: 36 0.679614 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.190376 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559255 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -83.090741083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013257 Ry :2S 001: 2S -59.345651457 Ry :2PP001: 2P* -51.047747392 Ry :2P 001: 2P -50.130335797 Ry :3S 001: 3S -6.017281203 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.935 0.000 0.000 -859.935 :1S 002: 1S -2322.267984722 Ry :2S 002: 2S -355.324233602 Ry :2PP002: 2P* -332.849379923 Ry :2P 002: 2P -312.674440160 Ry :3S 002: 3S -70.068481002 Ry :3PP002: 3P* -60.830622116 Ry :3P 002: 3P -57.070313954 Ry :3DD002: 3D* -40.782181833 Ry :3D 002: 3D -39.995899310 Ry :4S 002: 4S -11.267894474 Ry :4PP002: 4P* -8.094133685 Ry :4P 002: 4P -7.380696718 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858719 0.000000 14883.098663 14888.957381 :RTO002: 2 114.704320 0.000000 226135.406406 226250.110726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0012184 for atom 1 spin 1) 0.0006280 :BIG check (qbig,qrms,qtot) 0.406D-03 0.610D-03 0.628D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001305 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003865 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.0028 Expected 0.0274 Next 0.0275 All 1.0033 :INFO : Bounds 0.480D-01 0.200D+00 0.364D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.795 RED 1.003 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.480D-01 0.275D-01 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.187D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.965D-04 |PRATT|= 0.111D-02 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.930 0.000 0.000 -47.930 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.930 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.930000000 partial forces ------- FeTe.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.42001 *10**21 V / m**2 V20 TOT/SRF= -0.36374 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21000 0.00000 0.00000 0.21000 0.00000 0.00000 0.00000 0.21000 0.00000 0.00000 0.21000 0.00000 0.00000 0.00000 -0.42001 0.00000 0.00000 -0.42001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45528 *10**21 V / m**2 V20 TOT/SRF= -7.32249 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22764 0.00000 0.00000 4.22764 0.00000 0.00000 0.00000 4.22764 0.00000 0.00000 4.22764 0.00000 0.00000 0.00000 -8.45528 0.00000 0.00000 -8.45528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.030 0.000 0.000 812.030 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388918E-03 :DEN : DENSITY INTEGRALS = -12809.043114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70146 v5,v5c,v5x 0.01096 0.71241 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291588 -3.5291588 -3.5219293 -3.5219293 -3.5199886 :EIG00006: -3.5183875 -2.2574690 -2.2574438 -2.2562333 -2.2561440 :EIG00011: -2.2559896 -2.2559896 -2.2557452 -2.2557452 -2.2546391 :EIG00016: -2.2545971 -0.4890845 -0.3860499 0.0059186 0.1518621 :EIG00021: 0.1874606 0.1874606 0.2043592 0.2763575 0.2763575 :EIG00026: 0.2856126 0.3170442 0.3706528 0.3894061 0.3894061 :EIG00031: 0.4143112 0.4577437 0.5913656 0.5913656 0.6901557 :EIG00036: 0.7931485 0.7967257 0.8607292 0.8607292 0.8679906 :EIG00041: 1.1334351 1.1475406 1.1559938 1.3369271 1.3369271 :EIG00046: 1.3716681 1.4053141 1.4336183 1.4336183 1.4612480 :EIG00051: 1.5464690 1.5464690 1.6408809 1.6983185 1.7050526 :EIG00056: 1.7050526 1.7075980 1.7298703 1.7628730 1.8655114 :EIG00061: 1.9272502 1.9272502 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155637 0.210340 2.00000000 :BAN00023: 23 0.181321 0.225075 2.00000000 :BAN00024: 24 0.209425 0.291284 2.00000000 :BAN00025: 25 0.238631 0.291284 2.00000000 :BAN00026: 26 0.239394 0.322299 2.00000000 :BAN00027: 27 0.264512 0.329384 2.00000000 :BAN00028: 28 0.273098 0.370662 1.96169203 :BAN00029: 29 0.314269 0.400414 1.89508151 :BAN00030: 30 0.315128 0.413656 1.81801089 :BAN00031: 31 0.346005 0.471294 0.20993864 :BAN00032: 32 0.346570 0.484696 0.11527694 :BAN00033: 33 0.420460 0.591366 0.00000000 :BAN00034: 34 0.420579 0.591366 0.00000000 :BAN00035: 35 0.678275 0.857389 0.00000000 :BAN00036: 36 0.679614 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.191256 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559270 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090768845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421014459 Ry :2S 001: 2S -59.345652500 Ry :2PP001: 2P* -51.047748459 Ry :2P 001: 2P -50.130336862 Ry :3S 001: 3S -6.017281818 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.952 0.000 0.000 -859.952 :1S 002: 1S -2322.267985903 Ry :2S 002: 2S -355.324234771 Ry :2PP002: 2P* -332.849381097 Ry :2P 002: 2P -312.674441333 Ry :3S 002: 3S -70.068482058 Ry :3PP002: 3P* -60.830623178 Ry :3P 002: 3P -57.070315009 Ry :3DD002: 3D* -40.782182906 Ry :3D 002: 3D -39.995900381 Ry :4S 002: 4S -11.267895221 Ry :4PP002: 4P* -8.094134406 Ry :4P 002: 4P -7.380697419 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858718 0.000000 14883.098669 14888.957388 :RTO002: 2 114.704340 0.000000 226135.406416 226250.110756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0012151 for atom 1 spin 1) 0.0006260 :BIG check (qbig,qrms,qtot) 0.405D-03 0.608D-03 0.626D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003843 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9948 Expected 0.0275 Next 0.0276 All 0.9944 :INFO : Bounds 0.482D-01 0.200D+00 0.362D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.800 RED 0.995 PRED 0.027 NEXT 0.028 :INFO : DMIXM and Projections 0.482D-01 0.276D-01 :DIRP : |BROYD|= 0.928D-05 |PRATT|= 0.187D-03 ANGLE= 138.5 DEGREES :DIRB : |BROYD|= 0.485D-04 |PRATT|= 0.111D-02 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.922 0.000 0.000 -47.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.922000000 partial forces ------- FeTe.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.42014 *10**21 V / m**2 V20 TOT/SRF= -0.36386 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21007 0.00000 0.00000 0.21007 0.00000 0.00000 0.00000 0.21007 0.00000 0.00000 0.21007 0.00000 0.00000 0.00000 -0.42014 0.00000 0.00000 -0.42014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45523 *10**21 V / m**2 V20 TOT/SRF= -7.32245 0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22762 0.00000 0.00000 4.22762 0.00000 0.00000 0.00000 4.22762 0.00000 0.00000 4.22762 0.00000 0.00000 0.00000 -8.45523 0.00000 0.00000 -8.45523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.981 0.000 0.000 811.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388902E-03 :DEN : DENSITY INTEGRALS = -12809.043233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70145 v5,v5c,v5x 0.01096 0.71241 -0.70145 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291586 -3.5291586 -3.5219291 -3.5219291 -3.5199874 :EIG00006: -3.5183863 -2.2574683 -2.2574431 -2.2562326 -2.2561434 :EIG00011: -2.2559889 -2.2559889 -2.2557445 -2.2557445 -2.2546384 :EIG00016: -2.2545964 -0.4890843 -0.3860495 0.0059186 0.1518621 :EIG00021: 0.1874612 0.1874612 0.2043592 0.2763580 0.2763580 :EIG00026: 0.2856133 0.3170450 0.3706527 0.3894066 0.3894066 :EIG00031: 0.4143112 0.4577437 0.5913660 0.5913660 0.6901559 :EIG00036: 0.7931486 0.7967259 0.8607292 0.8607292 0.8679909 :EIG00041: 1.1334353 1.1475405 1.1559938 1.3369273 1.3369273 :EIG00046: 1.3716681 1.4053142 1.4336183 1.4336183 1.4612483 :EIG00051: 1.5464691 1.5464691 1.6408808 1.6983186 1.7050527 :EIG00056: 1.7050527 1.7075982 1.7298704 1.7628731 1.8655114 :EIG00061: 1.9272503 1.9272503 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155637 0.210340 2.00000000 :BAN00023: 23 0.181322 0.225075 2.00000000 :BAN00024: 24 0.209425 0.291285 2.00000000 :BAN00025: 25 0.238631 0.291285 2.00000000 :BAN00026: 26 0.239394 0.322300 2.00000000 :BAN00027: 27 0.264512 0.329385 2.00000000 :BAN00028: 28 0.273098 0.370662 1.96169207 :BAN00029: 29 0.314270 0.400415 1.89508543 :BAN00030: 30 0.315128 0.413656 1.81800979 :BAN00031: 31 0.346006 0.471295 0.20993579 :BAN00032: 32 0.346570 0.484696 0.11527691 :BAN00033: 33 0.420461 0.591366 0.00000000 :BAN00034: 34 0.420580 0.591366 0.00000000 :BAN00035: 35 0.678275 0.857389 0.00000000 :BAN00036: 36 0.679614 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5203 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.190952 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559271 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090740150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421013155 Ry :2S 001: 2S -59.345651505 Ry :2PP001: 2P* -51.047747421 Ry :2P 001: 2P -50.130335828 Ry :3S 001: 3S -6.017281288 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.916 0.000 0.000 -859.916 :1S 002: 1S -2322.267984963 Ry :2S 002: 2S -355.324233804 Ry :2PP002: 2P* -332.849380135 Ry :2P 002: 2P -312.674440369 Ry :3S 002: 3S -70.068481087 Ry :3PP002: 3P* -60.830622206 Ry :3P 002: 3P -57.070314039 Ry :3DD002: 3D* -40.782181933 Ry :3D 002: 3D -39.995899409 Ry :4S 002: 4S -11.267894431 Ry :4PP002: 4P* -8.094133636 Ry :4P 002: 4P -7.380696665 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858718 0.000000 14883.098659 14888.957377 :RTO002: 2 114.704312 0.000000 226135.406418 226250.110730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000373 :DIS : CHARGE DISTANCE ( 0.0012171 for atom 1 spin 1) 0.0006272 :BIG check (qbig,qrms,qtot) 0.406D-03 0.609D-03 0.627D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001301 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003853 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0024 Expected 0.0276 Next 0.0273 All 1.0026 :INFO : Bounds 0.481D-01 0.200D+00 0.366D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.804 RED 1.002 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.481D-01 0.273D-01 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.187D-03 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.111D-02 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.935 0.000 0.000 -47.935 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.935 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.935000000 partial forces ------- FeTe.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.41942 *10**21 V / m**2 V20 TOT/SRF= -0.36323 0.00936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20971 0.00000 0.00000 0.20971 0.00000 0.00000 0.00000 0.20971 0.00000 0.00000 0.20971 0.00000 0.00000 0.00000 -0.41942 0.00000 0.00000 -0.41942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45624 *10**21 V / m**2 V20 TOT/SRF= -7.32331 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22812 0.00000 0.00000 4.22812 0.00000 0.00000 0.00000 4.22812 0.00000 0.00000 4.22812 0.00000 0.00000 0.00000 -8.45624 0.00000 0.00000 -8.45624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.176 0.000 0.000 812.176 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442362E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389037E-03 :DEN : DENSITY INTEGRALS = -12809.042961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70146 v5,v5c,v5x 0.01096 0.71241 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291573 -3.5291573 -3.5219279 -3.5219279 -3.5199906 :EIG00006: -3.5183896 -2.2574710 -2.2574457 -2.2562352 -2.2561459 :EIG00011: -2.2559911 -2.2559911 -2.2557467 -2.2557467 -2.2546405 :EIG00016: -2.2545985 -0.4890852 -0.3860509 0.0059193 0.1518642 :EIG00021: 0.1874603 0.1874603 0.2043615 0.2763570 0.2763570 :EIG00026: 0.2856118 0.3170432 0.3706551 0.3894057 0.3894057 :EIG00031: 0.4143131 0.4577435 0.5913643 0.5913643 0.6901556 :EIG00036: 0.7931488 0.7967248 0.8607301 0.8607301 0.8679893 :EIG00041: 1.1334349 1.1475409 1.1559933 1.3369275 1.3369275 :EIG00046: 1.3716676 1.4053131 1.4336173 1.4336173 1.4612474 :EIG00051: 1.5464688 1.5464688 1.6408804 1.6983172 1.7050520 :EIG00056: 1.7050520 1.7075983 1.7298701 1.7628732 1.8655120 :EIG00061: 1.9272502 1.9272502 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155638 0.210341 2.00000000 :BAN00023: 23 0.181321 0.225075 2.00000000 :BAN00024: 24 0.209424 0.291284 2.00000000 :BAN00025: 25 0.238632 0.291284 2.00000000 :BAN00026: 26 0.239395 0.322299 2.00000000 :BAN00027: 27 0.264513 0.329383 2.00000000 :BAN00028: 28 0.273098 0.370664 1.96169371 :BAN00029: 29 0.314270 0.400414 1.89506190 :BAN00030: 30 0.315129 0.413656 1.81801316 :BAN00031: 31 0.346005 0.471294 0.20995272 :BAN00032: 32 0.346569 0.484696 0.11527851 :BAN00033: 33 0.420460 0.591364 0.00000000 :BAN00034: 34 0.420579 0.591364 0.00000000 :BAN00035: 35 0.678274 0.857389 0.00000000 :BAN00036: 36 0.679613 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.192213 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.558976 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -83.090791970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015262 Ry :2S 001: 2S -59.345653893 Ry :2PP001: 2P* -51.047749816 Ry :2P 001: 2P -50.130338222 Ry :3S 001: 3S -6.017281681 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.070 0.000 0.000 -860.070 :1S 002: 1S -2322.267987354 Ry :2S 002: 2S -355.324236125 Ry :2PP002: 2P* -332.849382463 Ry :2P 002: 2P -312.674442695 Ry :3S 002: 3S -70.068483420 Ry :3PP002: 3P* -60.830624539 Ry :3P 002: 3P -57.070316373 Ry :3DD002: 3D* -40.782184261 Ry :3D 002: 3D -39.995901737 Ry :4S 002: 4S -11.267896793 Ry :4PP002: 4P* -8.094135995 Ry :4P 002: 4P -7.380699020 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858698 0.000000 14883.098742 14888.957440 :RTO002: 2 114.704389 0.000000 226135.406399 226250.110789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0012067 for atom 1 spin 1) 0.0006242 :BIG check (qbig,qrms,qtot) 0.402D-03 0.604D-03 0.624D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001285 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003810 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9882 Expected 0.0273 Next 0.0276 All 0.9888 :INFO : Bounds 0.486D-01 0.200D+00 0.363D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.807 RED 0.988 PRED 0.027 NEXT 0.028 :INFO : DMIXM and Projections 0.486D-01 0.276D-01 :DIRP : |BROYD|= 0.770D-05 |PRATT|= 0.187D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.111D-02 ANGLE= 142.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.894 0.000 0.000 -47.894 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.894 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.894000000 partial forces ------- FeTe.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40829E+00 :EFG001: EFG = -0.41970 *10**21 V / m**2 V20 TOT/SRF= -0.36347 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20985 0.00000 0.00000 0.20985 0.00000 0.00000 0.00000 0.20985 0.00000 0.00000 0.20985 0.00000 0.00000 0.00000 -0.41970 0.00000 0.00000 -0.41970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10682E+00 :EFG002: EFG = -8.45616 *10**21 V / m**2 V20 TOT/SRF= -7.32325 0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22808 0.00000 0.00000 4.22808 0.00000 0.00000 0.00000 4.22808 0.00000 0.00000 4.22808 0.00000 0.00000 0.00000 -8.45616 0.00000 0.00000 -8.45616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.198 0.000 0.000 812.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389011E-03 :DEN : DENSITY INTEGRALS = -12809.042902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48985 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22344 -0.48985 -0.73359 v5,v5c,v5x 0.12998 0.64139 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01096 0.71241 -0.70146 v5,v5c,v5x 0.01096 0.71241 -0.70146 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291588 -3.5291588 -3.5219293 -3.5219293 -3.5199907 :EIG00006: -3.5183896 -2.2574710 -2.2574457 -2.2562352 -2.2561460 :EIG00011: -2.2559912 -2.2559912 -2.2557468 -2.2557468 -2.2546406 :EIG00016: -2.2545986 -0.4890853 -0.3860509 0.0059191 0.1518631 :EIG00021: 0.1874599 0.1874599 0.2043601 0.2763567 0.2763567 :EIG00026: 0.2856116 0.3170430 0.3706535 0.3894054 0.3894054 :EIG00031: 0.4143116 0.4577435 0.5913642 0.5913642 0.6901554 :EIG00036: 0.7931483 0.7967249 0.8607298 0.8607298 0.8679895 :EIG00041: 1.1334348 1.1475408 1.1559934 1.3369272 1.3369272 :EIG00046: 1.3716677 1.4053132 1.4336174 1.4336174 1.4612474 :EIG00051: 1.5464686 1.5464686 1.6408805 1.6983175 1.7050521 :EIG00056: 1.7050521 1.7075980 1.7298699 1.7628730 1.8655117 :EIG00061: 1.9272501 1.9272501 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155638 0.210340 2.00000000 :BAN00023: 23 0.181320 0.225074 2.00000000 :BAN00024: 24 0.209424 0.291283 2.00000000 :BAN00025: 25 0.238631 0.291283 2.00000000 :BAN00026: 26 0.239394 0.322298 2.00000000 :BAN00027: 27 0.264512 0.329383 2.00000000 :BAN00028: 28 0.273098 0.370663 1.96169262 :BAN00029: 29 0.314269 0.400413 1.89507104 :BAN00030: 30 0.315128 0.413655 1.81801223 :BAN00031: 31 0.346004 0.471294 0.20994695 :BAN00032: 32 0.346569 0.484695 0.11527716 :BAN00033: 33 0.420460 0.591364 0.00000000 :BAN00034: 34 0.420579 0.591364 0.00000000 :BAN00035: 35 0.678274 0.857388 0.00000000 :BAN00036: 36 0.679613 0.877190 0.00000000 :BAN00037: 37 0.699281 0.914547 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86500 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5202 6.2584 0.0329 2.1656 4.3546 0.0000 1.3570 1.1940 1.3006 2.4069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4875 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4581 0.1817 6.1986 0.3013 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.191837 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6058 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1496 1.7419 0.1772 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.559039 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090821301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421016569 Ry :2S 001: 2S -59.345655034 Ry :2PP001: 2P* -51.047750978 Ry :2P 001: 2P -50.130339382 Ry :3S 001: 3S -6.017282674 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.086 0.000 0.000 -860.086 :1S 002: 1S -2322.267987280 Ry :2S 002: 2S -355.324236125 Ry :2PP002: 2P* -332.849382447 Ry :2P 002: 2P -312.674442684 Ry :3S 002: 3S -70.068483543 Ry :3PP002: 3P* -60.830624657 Ry :3P 002: 3P -57.070316494 Ry :3DD002: 3D* -40.782184370 Ry :3D 002: 3D -39.995901846 Ry :4S 002: 4S -11.267896922 Ry :4PP002: 4P* -8.094136116 Ry :4P 002: 4P -7.380699137 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858702 0.000000 14883.098742 14888.957444 :RTO002: 2 114.704397 0.000000 226135.406386 226250.110783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DIS : CHARGE DISTANCE ( 0.0012046 for atom 1 spin 1) 0.0006223 :BIG check (qbig,qrms,qtot) 0.402D-03 0.603D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37665 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003816 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 1.0018 Expected 0.0276 Next 0.0816 All 1.0016 :INFO : Bounds 0.486D-01 0.200D+00 0.123D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 5.312 RED 1.002 PRED 0.028 NEXT 0.082 :INFO : DMIXM and Projections 0.486D-01 0.816D-01 :DIRP : |BROYD|= 0.282D-02 |PRATT|= 0.207D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.112D-02 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.888 0.000 0.000 -47.888 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.888 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.888000000 partial forces ------- FeTe.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40842E+00 :EFG001: EFG = -0.33419 *10**21 V / m**2 V20 TOT/SRF= -0.28942 0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16709 0.00000 0.00000 0.16709 0.00000 0.00000 0.00000 0.16709 0.00000 0.00000 0.16709 0.00000 0.00000 0.00000 -0.33419 0.00000 0.00000 -0.33419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47736 *10**21 V / m**2 V20 TOT/SRF= -7.34161 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23868 0.00000 0.00000 4.23868 0.00000 0.00000 0.00000 4.23868 0.00000 0.00000 4.23868 0.00000 0.00000 0.00000 -8.47736 0.00000 0.00000 -8.47736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.718 0.000 0.000 813.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395976E-03 :DEN : DENSITY INTEGRALS = -12809.026386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48940 -0.73370 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71252 -0.70154 v5,v5c,v5x 0.01098 0.71252 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291313 -3.5291313 -3.5219033 -3.5219033 -3.5204554 :EIG00006: -3.5188551 -2.2575531 -2.2575277 -2.2563120 -2.2562228 :EIG00011: -2.2560559 -2.2560559 -2.2558115 -2.2558115 -2.2547022 :EIG00016: -2.2546602 -0.4891097 -0.3860913 0.0059541 0.1519860 :EIG00021: 0.1873204 0.1873204 0.2044801 0.2762500 0.2762500 :EIG00026: 0.2853683 0.3167575 0.3707742 0.3892719 0.3892719 :EIG00031: 0.4144099 0.4577290 0.5912397 0.5912397 0.6901546 :EIG00036: 0.7931763 0.7966123 0.8607912 0.8607912 0.8678669 :EIG00041: 1.1333918 1.1475516 1.1559443 1.3369372 1.3369372 :EIG00046: 1.3716555 1.4052652 1.4335760 1.4335760 1.4612077 :EIG00051: 1.5464495 1.5464495 1.6408569 1.6982273 1.7050182 :EIG00056: 1.7050182 1.7075948 1.7298598 1.7628987 1.8655477 :EIG00061: 1.9272341 1.9272341 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155686 0.210325 2.00000000 :BAN00023: 23 0.181224 0.225033 2.00000000 :BAN00024: 24 0.209355 0.291150 2.00000000 :BAN00025: 25 0.238708 0.291150 2.00000000 :BAN00026: 26 0.239312 0.322038 2.00000000 :BAN00027: 27 0.264537 0.329212 2.00000000 :BAN00028: 28 0.272987 0.370783 1.96177072 :BAN00029: 29 0.314175 0.400297 1.89306389 :BAN00030: 30 0.315108 0.413559 1.81839132 :BAN00031: 31 0.345787 0.471199 0.21144124 :BAN00032: 32 0.346352 0.484603 0.11533283 :BAN00033: 33 0.420330 0.591240 0.00000000 :BAN00034: 34 0.420449 0.591240 0.00000000 :BAN00035: 35 0.678204 0.857363 0.00000000 :BAN00036: 36 0.679541 0.877172 0.00000000 :BAN00037: 37 0.699288 0.914535 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2590 0.0328 2.1656 4.3545 0.0000 1.3579 1.1924 1.2998 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1290 0.4580 0.1816 6.1993 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.329778 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1771 0.0544 0.2599 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.556757 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095351869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8173953285 = 26.1655902442 sum_i Sigma_oo(i)*n(i)/2= 81.8609014141 *n/2= 81.8743175198 :EORB -0.743353916478 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421198693 Ry :2S 001: 2S -59.345896649 Ry :2PP001: 2P* -51.047987475 Ry :2P 001: 2P -50.130576286 Ry :3S 001: 3S -6.017432112 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.430 0.000 0.000 -861.430 :1S 002: 1S -2322.268106625 Ry :2S 002: 2S -355.324347638 Ry :2PP002: 2P* -332.849495656 Ry :2P 002: 2P -312.674555391 Ry :3S 002: 3S -70.068578919 Ry :3PP002: 3P* -60.830720724 Ry :3P 002: 3P -57.070411853 Ry :3DD002: 3D* -40.782281767 Ry :3D 002: 3D -39.995998996 Ry :4S 002: 4S -11.267972970 Ry :4PP002: 4P* -8.094211056 Ry :4P 002: 4P -7.380773169 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857938 0.000000 14883.101614 14888.959552 :RTO002: 2 114.705019 0.000000 226135.406940 226250.111959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250585 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001206 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0001206 for atom 1 spin 1) 0.0000862 :BIG check (qbig,qrms,qtot) 0.402D-04 0.656D-04 0.862D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37673 DISTAN 0.0000262 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000247 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.1511 Expected 0.0816 Next 0.9910 All 0.0723 :INFO : Bounds 0.971D-01 0.200D+00 0.101D+00 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 4.776 RED 0.151 PRED 0.082 NEXT 0.991 :INFO : DMIXM and Projections 0.971D-01 0.991D+00 :DIRP : |BROYD|= 0.948D-04 |PRATT|= 0.757D-04 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.161D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.712 0.000 0.000 -47.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.712000000 partial forces ------- FeTe.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33207 *10**21 V / m**2 V20 TOT/SRF= -0.28758 0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16603 0.00000 0.00000 0.16603 0.00000 0.00000 0.00000 0.16603 0.00000 0.00000 0.16603 0.00000 0.00000 0.00000 -0.33207 0.00000 0.00000 -0.33207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.48263 *10**21 V / m**2 V20 TOT/SRF= -7.34617 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24131 0.00000 0.00000 4.24131 0.00000 0.00000 0.00000 4.24131 0.00000 0.00000 4.24131 0.00000 0.00000 0.00000 -8.48263 0.00000 0.00000 -8.48263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.177 0.000 0.000 813.177 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395693E-03 :DEN : DENSITY INTEGRALS = -12809.026874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48940 -0.73370 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71253 -0.70154 v5,v5c,v5x 0.01098 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291258 -3.5291258 -3.5218978 -3.5218978 -3.5204507 :EIG00006: -3.5188505 -2.2575548 -2.2575295 -2.2563137 -2.2562245 :EIG00011: -2.2560573 -2.2560573 -2.2558128 -2.2558128 -2.2547033 :EIG00016: -2.2546613 -0.4891092 -0.3860908 0.0059546 0.1519900 :EIG00021: 0.1873242 0.1873242 0.2044851 0.2762526 0.2762526 :EIG00026: 0.2853713 0.3167615 0.3707798 0.3892748 0.3892748 :EIG00031: 0.4144152 0.4577277 0.5912405 0.5912405 0.6901566 :EIG00036: 0.7931790 0.7966135 0.8607920 0.8607920 0.8678680 :EIG00041: 1.1333924 1.1475522 1.1559444 1.3369397 1.3369397 :EIG00046: 1.3716542 1.4052650 1.4335753 1.4335753 1.4612094 :EIG00051: 1.5464494 1.5464494 1.6408567 1.6982271 1.7050185 :EIG00056: 1.7050185 1.7075972 1.7298605 1.7628999 1.8655490 :EIG00061: 1.9272354 1.9272354 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155687 0.210326 2.00000000 :BAN00023: 23 0.181226 0.225034 2.00000000 :BAN00024: 24 0.209356 0.291153 2.00000000 :BAN00025: 25 0.238712 0.291153 2.00000000 :BAN00026: 26 0.239316 0.322042 2.00000000 :BAN00027: 27 0.264542 0.329214 2.00000000 :BAN00028: 28 0.272992 0.370789 1.96177557 :BAN00029: 29 0.314179 0.400300 1.89304574 :BAN00030: 30 0.315113 0.413562 1.81838960 :BAN00031: 31 0.345792 0.471201 0.21145137 :BAN00032: 32 0.346357 0.484605 0.11533772 :BAN00033: 33 0.420334 0.591240 0.00000000 :BAN00034: 34 0.420452 0.591240 0.00000000 :BAN00035: 35 0.678206 0.857363 0.00000000 :BAN00036: 36 0.679542 0.877173 0.00000000 :BAN00037: 37 0.699289 0.914537 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3573 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1996 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.299767 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500038 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095218029 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421182251 Ry :2S 001: 2S -59.345884835 Ry :2PP001: 2P* -51.047974976 Ry :2P 001: 2P -50.130563850 Ry :3S 001: 3S -6.017426829 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.998 0.000 0.000 -860.998 :1S 002: 1S -2322.268100684 Ry :2S 002: 2S -355.324343590 Ry :2PP002: 2P* -332.849491205 Ry :2P 002: 2P -312.674551059 Ry :3S 002: 3S -70.068578250 Ry :3PP002: 3P* -60.830719915 Ry :3P 002: 3P -57.070411170 Ry :3DD002: 3D* -40.782280696 Ry :3D 002: 3D -39.995997971 Ry :4S 002: 4S -11.267974380 Ry :4PP002: 4P* -8.094212483 Ry :4P 002: 4P -7.380774624 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857945 0.000000 14883.101385 14888.959331 :RTO002: 2 114.707565 0.000000 226135.406836 226250.114401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000425 :DIS : CHARGE DISTANCE ( 0.0003241 for atom 1 spin 1) 0.0001833 :BIG check (qbig,qrms,qtot) 0.108D-03 0.163D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0000599 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001227 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 3.8673 Expected 0.9910 Next 0.2200 All 4.5304 :INFO : Bounds 0.486D-01 0.200D+00 0.455D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.682 RED 3.867 PRED 0.991 NEXT 0.220 :INFO : DMIXM and Projections 0.486D-01 0.220D+00 :DIRP : |BROYD|= 0.591D-04 |PRATT|= 0.848D-04 ANGLE= 74.9 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.363D-03 ANGLE= 127.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713028 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.821 0.000 0.000 -47.821 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.821 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.821000000 partial forces ------- FeTe.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.33343 *10**21 V / m**2 V20 TOT/SRF= -0.28876 0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16672 0.00000 0.00000 0.16672 0.00000 0.00000 0.00000 0.16672 0.00000 0.00000 0.16672 0.00000 0.00000 0.00000 -0.33343 0.00000 0.00000 -0.33343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.47881 *10**21 V / m**2 V20 TOT/SRF= -7.34286 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23940 0.00000 0.00000 4.23940 0.00000 0.00000 0.00000 4.23940 0.00000 0.00000 4.23940 0.00000 0.00000 0.00000 -8.47881 0.00000 0.00000 -8.47881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.536 0.000 0.000 813.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395874E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395874E-03 :DEN : DENSITY INTEGRALS = -12809.026836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48940 -0.73370 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71253 -0.70154 v5,v5c,v5x 0.01098 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291283 -3.5291283 -3.5219003 -3.5219003 -3.5204532 :EIG00006: -3.5188529 -2.2575527 -2.2575273 -2.2563116 -2.2562223 :EIG00011: -2.2560554 -2.2560554 -2.2558110 -2.2558110 -2.2547017 :EIG00016: -2.2546597 -0.4891094 -0.3860909 0.0059545 0.1519881 :EIG00021: 0.1873223 0.1873223 0.2044829 0.2762514 0.2762514 :EIG00026: 0.2853698 0.3167594 0.3707772 0.3892734 0.3892734 :EIG00031: 0.4144130 0.4577287 0.5912403 0.5912403 0.6901556 :EIG00036: 0.7931776 0.7966129 0.8607917 0.8607917 0.8678673 :EIG00041: 1.1333922 1.1475519 1.1559444 1.3369383 1.3369383 :EIG00046: 1.3716551 1.4052653 1.4335758 1.4335758 1.4612085 :EIG00051: 1.5464497 1.5464497 1.6408569 1.6982273 1.7050184 :EIG00056: 1.7050184 1.7075959 1.7298604 1.7628993 1.8655483 :EIG00061: 1.9272348 1.9272348 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155687 0.210325 2.00000000 :BAN00023: 23 0.181225 0.225034 2.00000000 :BAN00024: 24 0.209356 0.291151 2.00000000 :BAN00025: 25 0.238710 0.291151 2.00000000 :BAN00026: 26 0.239314 0.322040 2.00000000 :BAN00027: 27 0.264540 0.329214 2.00000000 :BAN00028: 28 0.272990 0.370786 1.96177315 :BAN00029: 29 0.314177 0.400299 1.89305368 :BAN00030: 30 0.315111 0.413560 1.81839046 :BAN00031: 31 0.345789 0.471200 0.21144725 :BAN00032: 32 0.346355 0.484604 0.11533546 :BAN00033: 33 0.420332 0.591240 0.00000000 :BAN00034: 34 0.420450 0.591240 0.00000000 :BAN00035: 35 0.678205 0.857363 0.00000000 :BAN00036: 36 0.679541 0.877173 0.00000000 :BAN00037: 37 0.699288 0.914536 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2594 0.0329 2.1656 4.3543 0.0000 1.3573 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1996 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.299795 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500108 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095245265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421191419 Ry :2S 001: 2S -59.345890968 Ry :2PP001: 2P* -51.047981548 Ry :2P 001: 2P -50.130570382 Ry :3S 001: 3S -6.017429304 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.286 0.000 0.000 -861.286 :1S 002: 1S -2322.268100158 Ry :2S 002: 2S -355.324342345 Ry :2PP002: 2P* -332.849490106 Ry :2P 002: 2P -312.674549917 Ry :3S 002: 3S -70.068575963 Ry :3PP002: 3P* -60.830717670 Ry :3P 002: 3P -57.070408894 Ry :3DD002: 3D* -40.782278524 Ry :3D 002: 3D -39.995995786 Ry :4S 002: 4S -11.267972162 Ry :4PP002: 4P* -8.094210325 Ry :4P 002: 4P -7.380772507 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857963 0.000000 14883.101501 14888.959465 :RTO002: 2 114.707535 0.000000 226135.406763 226250.114298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713028 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0003290 for atom 1 spin 1) 0.0001870 :BIG check (qbig,qrms,qtot) 0.110D-03 0.166D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0000595 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001254 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 1.0073 Expected 0.2200 Next 0.1452 All 1.0199 :INFO : Bounds 0.476D-01 0.200D+00 0.688D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.603 RED 1.007 PRED 0.220 NEXT 0.145 :INFO : DMIXM and Projections 0.476D-01 0.145D+00 :DIRP : |BROYD|= 0.369D-03 |PRATT|= 0.811D-04 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.363D-03 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.750 0.000 0.000 -47.750 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.750000000 partial forces ------- FeTe.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.32324 *10**21 V / m**2 V20 TOT/SRF= -0.27993 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16162 0.00000 0.00000 0.16162 0.00000 0.00000 0.00000 0.16162 0.00000 0.00000 0.16162 0.00000 0.00000 0.00000 -0.32324 0.00000 0.00000 -0.32324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10677E+00 :EFG002: EFG = -8.50311 *10**21 V / m**2 V20 TOT/SRF= -7.36391 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25156 0.00000 0.00000 4.25156 0.00000 0.00000 0.00000 4.25156 0.00000 0.00000 4.25156 0.00000 0.00000 0.00000 -8.50311 0.00000 0.00000 -8.50311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.379 0.000 0.000 811.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394854E-03 :DEN : DENSITY INTEGRALS = -12809.026779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48940 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22310 -0.48940 -0.73371 v5,v5c,v5x 0.12992 0.64135 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71253 -0.70154 v5,v5c,v5x 0.01098 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291189 -3.5291189 -3.5218909 -3.5218909 -3.5204522 :EIG00006: -3.5188520 -2.2575645 -2.2575392 -2.2563233 -2.2562341 :EIG00011: -2.2560652 -2.2560652 -2.2558207 -2.2558207 -2.2547102 :EIG00016: -2.2546682 -0.4891082 -0.3860902 0.0059547 0.1519981 :EIG00021: 0.1873284 0.1873284 0.2044927 0.2762552 0.2762552 :EIG00026: 0.2853707 0.3167626 0.3707890 0.3892768 0.3892768 :EIG00031: 0.4144225 0.4577230 0.5912386 0.5912386 0.6901613 :EIG00036: 0.7931849 0.7966138 0.8607933 0.8607933 0.8678694 :EIG00041: 1.1333920 1.1475534 1.1559439 1.3369460 1.3369460 :EIG00046: 1.3716511 1.4052635 1.4335728 1.4335728 1.4612135 :EIG00051: 1.5464477 1.5464477 1.6408560 1.6982255 1.7050185 :EIG00056: 1.7050185 1.7076028 1.7298603 1.7629031 1.8655522 :EIG00061: 1.9272379 1.9272379 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210325 2.00000000 :BAN00023: 23 0.181229 0.225037 2.00000000 :BAN00024: 24 0.209354 0.291157 2.00000000 :BAN00025: 25 0.238715 0.291157 2.00000000 :BAN00026: 26 0.239319 0.322044 2.00000000 :BAN00027: 27 0.264551 0.329213 2.00000000 :BAN00028: 28 0.272997 0.370798 1.96178438 :BAN00029: 29 0.314184 0.400302 1.89298808 :BAN00030: 30 0.315120 0.413565 1.81839441 :BAN00031: 31 0.345795 0.471201 0.21148879 :BAN00032: 32 0.346361 0.484604 0.11534434 :BAN00033: 33 0.420335 0.591239 0.00000000 :BAN00034: 34 0.420453 0.591239 0.00000000 :BAN00035: 35 0.678206 0.857362 0.00000000 :BAN00036: 36 0.679542 0.877173 0.00000000 :BAN00037: 37 0.699290 0.914540 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3573 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.302088 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027434 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.499966 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095252538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421144772 Ry :2S 001: 2S -59.345864153 Ry :2PP001: 2P* -51.047951933 Ry :2P 001: 2P -50.130541019 Ry :3S 001: 3S -6.017422957 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.552 0.000 0.000 -859.552 :1S 002: 1S -2322.268101396 Ry :2S 002: 2S -355.324348165 Ry :2PP002: 2P* -332.849495001 Ry :2P 002: 2P -312.674555085 Ry :3S 002: 3S -70.068588377 Ry :3PP002: 3P* -60.830729816 Ry :3P 002: 3P -57.070421239 Ry :3DD002: 3D* -40.782290214 Ry :3D 002: 3D -39.996007557 Ry :4S 002: 4S -11.267984324 Ry :4PP002: 4P* -8.094222130 Ry :4P 002: 4P -7.380784066 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857869 0.000000 14883.100832 14888.958701 :RTO002: 2 114.707656 0.000000 226135.407187 226250.114843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0003427 for atom 1 spin 1) 0.0001962 :BIG check (qbig,qrms,qtot) 0.114D-03 0.173D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37679 DISTAN 0.0000637 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001103 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.9797 Expected 0.1452 Next 0.1447 All 0.8900 :INFO : Bounds 0.535D-01 0.200D+00 0.691D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.473 RED 0.980 PRED 0.145 NEXT 0.145 :INFO : DMIXM and Projections 0.535D-01 0.145D+00 :DIRP : |BROYD|= 0.935D-04 |PRATT|= 0.948D-04 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.363D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.173 0.000 0.000 -48.173 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.173 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.173000000 partial forces ------- FeTe.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.32158 *10**21 V / m**2 V20 TOT/SRF= -0.27850 0.01009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16079 0.00000 0.00000 0.16079 0.00000 0.00000 0.00000 0.16079 0.00000 0.00000 0.16079 0.00000 0.00000 0.00000 -0.32158 0.00000 0.00000 -0.32158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.50874 *10**21 V / m**2 V20 TOT/SRF= -7.36879 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25437 0.00000 0.00000 4.25437 0.00000 0.00000 0.00000 4.25437 0.00000 0.00000 4.25437 0.00000 0.00000 0.00000 -8.50874 0.00000 0.00000 -8.50874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.957 0.000 0.000 810.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394518E-03 :DEN : DENSITY INTEGRALS = -12809.027082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48941 -0.73371 v5,v5c,v5x 0.12993 0.64135 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71253 -0.70154 v5,v5c,v5x 0.01098 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291230 -3.5291230 -3.5218949 -3.5218949 -3.5204522 :EIG00006: -3.5188519 -2.2575629 -2.2575375 -2.2563218 -2.2562326 :EIG00011: -2.2560634 -2.2560634 -2.2558190 -2.2558190 -2.2547083 :EIG00016: -2.2546663 -0.4891070 -0.3860886 0.0059535 0.1519950 :EIG00021: 0.1873281 0.1873281 0.2044879 0.2762553 0.2762553 :EIG00026: 0.2853701 0.3167622 0.3707846 0.3892763 0.3892763 :EIG00031: 0.4144176 0.4577228 0.5912394 0.5912394 0.6901622 :EIG00036: 0.7931848 0.7966147 0.8607919 0.8607919 0.8678715 :EIG00041: 1.1333921 1.1475536 1.1559448 1.3369465 1.3369465 :EIG00046: 1.3716521 1.4052647 1.4335739 1.4335739 1.4612151 :EIG00051: 1.5464476 1.5464476 1.6408567 1.6982271 1.7050194 :EIG00056: 1.7050194 1.7076032 1.7298600 1.7629032 1.8655520 :EIG00061: 1.9272384 1.9272384 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155687 0.210323 2.00000000 :BAN00023: 23 0.181229 0.225038 2.00000000 :BAN00024: 24 0.209353 0.291156 2.00000000 :BAN00025: 25 0.238713 0.291156 2.00000000 :BAN00026: 26 0.239316 0.322043 2.00000000 :BAN00027: 27 0.264548 0.329212 2.00000000 :BAN00028: 28 0.272995 0.370794 1.96178076 :BAN00029: 29 0.314182 0.400302 1.89301458 :BAN00030: 30 0.315117 0.413565 1.81839402 :BAN00031: 31 0.345794 0.471201 0.21147043 :BAN00032: 32 0.346359 0.484604 0.11534020 :BAN00033: 33 0.420333 0.591239 0.00000000 :BAN00034: 34 0.420451 0.591239 0.00000000 :BAN00035: 35 0.678207 0.857362 0.00000000 :BAN00036: 36 0.679543 0.877173 0.00000000 :BAN00037: 37 0.699289 0.914540 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3573 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1996 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.301009 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500306 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095276775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421137669 Ry :2S 001: 2S -59.345860838 Ry :2PP001: 2P* -51.047948032 Ry :2P 001: 2P -50.130537172 Ry :3S 001: 3S -6.017425572 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.198 0.000 0.000 -859.198 :1S 002: 1S -2322.268094681 Ry :2S 002: 2S -355.324342988 Ry :2PP002: 2P* -332.849489511 Ry :2P 002: 2P -312.674549688 Ry :3S 002: 3S -70.068585618 Ry :3PP002: 3P* -60.830726956 Ry :3P 002: 3P -57.070418465 Ry :3DD002: 3D* -40.782287178 Ry :3D 002: 3D -39.996004553 Ry :4S 002: 4S -11.267982664 Ry :4PP002: 4P* -8.094220454 Ry :4P 002: 4P -7.380782389 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857890 0.000000 14883.100624 14888.958514 :RTO002: 2 114.707594 0.000000 226135.407210 226250.114804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0003483 for atom 1 spin 1) 0.0001990 :BIG check (qbig,qrms,qtot) 0.116D-03 0.176D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0000641 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001092 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.9979 Expected 0.1447 Next 0.1433 All 0.9908 :INFO : Bounds 0.540D-01 0.200D+00 0.698D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.348 RED 0.998 PRED 0.145 NEXT 0.143 :INFO : DMIXM and Projections 0.540D-01 0.143D+00 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.936D-04 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.436D-04 |PRATT|= 0.362D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.241 0.000 0.000 -48.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.241000000 partial forces ------- FeTe.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40844E+00 :EFG001: EFG = -0.32140 *10**21 V / m**2 V20 TOT/SRF= -0.27834 0.01009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16070 0.00000 0.00000 0.16070 0.00000 0.00000 0.00000 0.16070 0.00000 0.00000 0.16070 0.00000 0.00000 0.00000 -0.32140 0.00000 0.00000 -0.32140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.50921 *10**21 V / m**2 V20 TOT/SRF= -7.36919 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25460 0.00000 0.00000 4.25460 0.00000 0.00000 0.00000 4.25460 0.00000 0.00000 4.25460 0.00000 0.00000 0.00000 -8.50921 0.00000 0.00000 -8.50921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.975 0.000 0.000 810.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394493E-03 :DEN : DENSITY INTEGRALS = -12809.027223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48941 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48941 -0.73371 v5,v5c,v5x 0.12993 0.64135 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71253 -0.70154 v5,v5c,v5x 0.01098 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291235 -3.5291235 -3.5218954 -3.5218954 -3.5204521 :EIG00006: -3.5188519 -2.2575619 -2.2575366 -2.2563209 -2.2562316 :EIG00011: -2.2560625 -2.2560625 -2.2558181 -2.2558181 -2.2547074 :EIG00016: -2.2546654 -0.4891068 -0.3860883 0.0059533 0.1519944 :EIG00021: 0.1873279 0.1873279 0.2044871 0.2762553 0.2762553 :EIG00026: 0.2853700 0.3167621 0.3707839 0.3892763 0.3892763 :EIG00031: 0.4144169 0.4577231 0.5912397 0.5912397 0.6901622 :EIG00036: 0.7931847 0.7966149 0.8607916 0.8607916 0.8678717 :EIG00041: 1.1333922 1.1475538 1.1559451 1.3369463 1.3369463 :EIG00046: 1.3716526 1.4052652 1.4335743 1.4335743 1.4612152 :EIG00051: 1.5464478 1.5464478 1.6408569 1.6982276 1.7050196 :EIG00056: 1.7050196 1.7076031 1.7298601 1.7629031 1.8655520 :EIG00061: 1.9272385 1.9272385 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155687 0.210323 2.00000000 :BAN00023: 23 0.181229 0.225038 2.00000000 :BAN00024: 24 0.209354 0.291156 2.00000000 :BAN00025: 25 0.238712 0.291156 2.00000000 :BAN00026: 26 0.239316 0.322043 2.00000000 :BAN00027: 27 0.264547 0.329212 2.00000000 :BAN00028: 28 0.272995 0.370793 1.96178000 :BAN00029: 29 0.314181 0.400302 1.89301876 :BAN00030: 30 0.315116 0.413565 1.81839442 :BAN00031: 31 0.345794 0.471201 0.21146719 :BAN00032: 32 0.346359 0.484604 0.11533963 :BAN00033: 33 0.420333 0.591240 0.00000000 :BAN00034: 34 0.420451 0.591240 0.00000000 :BAN00035: 35 0.678207 0.857362 0.00000000 :BAN00036: 36 0.679543 0.877173 0.00000000 :BAN00037: 37 0.699289 0.914540 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86502 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0328 2.1656 4.3543 0.0000 1.3573 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4877 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1996 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.300870 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1508 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500357 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.095267082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421136703 Ry :2S 001: 2S -59.345860041 Ry :2PP001: 2P* -51.047947194 Ry :2P 001: 2P -50.130536338 Ry :3S 001: 3S -6.017425832 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.206 0.000 0.000 -859.206 :1S 002: 1S -2322.268092412 Ry :2S 002: 2S -355.324340968 Ry :2PP002: 2P* -332.849487439 Ry :2P 002: 2P -312.674547631 Ry :3S 002: 3S -70.068584076 Ry :3PP002: 3P* -60.830725394 Ry :3P 002: 3P -57.070416923 Ry :3DD002: 3D* -40.782285577 Ry :3D 002: 3D -39.996002960 Ry :4S 002: 4S -11.267981627 Ry :4PP002: 4P* -8.094219441 Ry :4P 002: 4P -7.380781395 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857899 0.000000 14883.100589 14888.958489 :RTO002: 2 114.707579 0.000000 226135.407177 226250.114756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000491 :DIS : CHARGE DISTANCE ( 0.0003462 for atom 1 spin 1) 0.0001977 :BIG check (qbig,qrms,qtot) 0.115D-03 0.175D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0000639 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001089 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.9973 Expected 0.1433 Next 0.0806 All 0.9970 :INFO : Bounds 0.542D-01 0.200D+00 0.124D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.233 RED 0.997 PRED 0.143 NEXT 0.081 :INFO : DMIXM and Projections 0.542D-01 0.806D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.912D-04 ANGLE= 54.5 DEGREES :DIRB : |BROYD|= 0.763D-03 |PRATT|= 0.361D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.231 0.000 0.000 -48.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.231000000 partial forces ------- FeTe.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.31616 *10**21 V / m**2 V20 TOT/SRF= -0.27380 0.01007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15808 0.00000 0.00000 0.15808 0.00000 0.00000 0.00000 0.15808 0.00000 0.00000 0.15808 0.00000 0.00000 0.00000 -0.31616 0.00000 0.00000 -0.31616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.51204 *10**21 V / m**2 V20 TOT/SRF= -7.37164 0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25602 0.00000 0.00000 4.25602 0.00000 0.00000 0.00000 4.25602 0.00000 0.00000 4.25602 0.00000 0.00000 0.00000 -8.51204 0.00000 0.00000 -8.51204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.222 0.000 0.000 812.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394822E-03 :DEN : DENSITY INTEGRALS = -12809.030238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48942 -0.73371 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291111 -3.5291111 -3.5218829 -3.5218829 -3.5204537 :EIG00006: -3.5188534 -2.2575478 -2.2575225 -2.2563068 -2.2562176 :EIG00011: -2.2560488 -2.2560488 -2.2558044 -2.2558044 -2.2546936 :EIG00016: -2.2546516 -0.4891055 -0.3860865 0.0059545 0.1519982 :EIG00021: 0.1873273 0.1873273 0.2044920 0.2762560 0.2762560 :EIG00026: 0.2853705 0.3167612 0.3707952 0.3892784 0.3892784 :EIG00031: 0.4144273 0.4577306 0.5912454 0.5912454 0.6901612 :EIG00036: 0.7931880 0.7966166 0.8607920 0.8607920 0.8678710 :EIG00041: 1.1333951 1.1475582 1.1559500 1.3369439 1.3369439 :EIG00046: 1.3716607 1.4052712 1.4335802 1.4335802 1.4612139 :EIG00051: 1.5464522 1.5464522 1.6408596 1.6982321 1.7050218 :EIG00056: 1.7050218 1.7076013 1.7298649 1.7629020 1.8655529 :EIG00061: 1.9272417 1.9272417 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210329 2.00000000 :BAN00023: 23 0.181230 0.225040 2.00000000 :BAN00024: 24 0.209358 0.291156 2.00000000 :BAN00025: 25 0.238714 0.291156 2.00000000 :BAN00026: 26 0.239317 0.322043 2.00000000 :BAN00027: 27 0.264550 0.329216 2.00000000 :BAN00028: 28 0.272995 0.370804 1.96178287 :BAN00029: 29 0.314184 0.400304 1.89295114 :BAN00030: 30 0.315121 0.413565 1.81841658 :BAN00031: 31 0.345795 0.471206 0.21149943 :BAN00032: 32 0.346361 0.484609 0.11534999 :BAN00033: 33 0.420338 0.591245 0.00000000 :BAN00034: 34 0.420456 0.591245 0.00000000 :BAN00035: 35 0.678210 0.857367 0.00000000 :BAN00036: 36 0.679546 0.877177 0.00000000 :BAN00037: 37 0.699294 0.914540 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3574 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.304782 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500345 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094834425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421110607 Ry :2S 001: 2S -59.345833570 Ry :2PP001: 2P* -51.047920444 Ry :2P 001: 2P -50.130509619 Ry :3S 001: 3S -6.017416823 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.112 0.000 0.000 -860.112 :1S 002: 1S -2322.268053389 Ry :2S 002: 2S -355.324305339 Ry :2PP002: 2P* -332.849451048 Ry :2P 002: 2P -312.674511465 Ry :3S 002: 3S -70.068556263 Ry :3PP002: 3P* -60.830697242 Ry :3P 002: 3P -57.070389135 Ry :3DD002: 3D* -40.782256758 Ry :3D 002: 3D -39.995974265 Ry :4S 002: 4S -11.267964684 Ry :4PP002: 4P* -8.094203088 Ry :4P 002: 4P -7.380765532 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858019 0.000000 14883.100076 14888.958095 :RTO002: 2 114.707470 0.000000 226135.406280 226250.113750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0002643 for atom 1 spin 1) 0.0001479 :BIG check (qbig,qrms,qtot) 0.881D-04 0.133D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0000607 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000917 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.8978 Expected 0.0806 Next 0.0934 All 0.8492 :INFO : Bounds 0.638D-01 0.200D+00 0.107D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 4.096 RED 0.898 PRED 0.081 NEXT 0.093 :INFO : DMIXM and Projections 0.638D-01 0.934D-01 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.987D-04 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.902D-04 |PRATT|= 0.360D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.890 0.000 0.000 -47.890 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.890 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.890000000 partial forces ------- FeTe.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.31586 *10**21 V / m**2 V20 TOT/SRF= -0.27355 0.01007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15793 0.00000 0.00000 0.15793 0.00000 0.00000 0.00000 0.15793 0.00000 0.00000 0.15793 0.00000 0.00000 0.00000 -0.31586 0.00000 0.00000 -0.31586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10678E+00 :EFG002: EFG = -8.51145 *10**21 V / m**2 V20 TOT/SRF= -7.37113 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25573 0.00000 0.00000 4.25573 0.00000 0.00000 0.00000 4.25573 0.00000 0.00000 4.25573 0.00000 0.00000 0.00000 -8.51145 0.00000 0.00000 -8.51145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.188 0.000 0.000 812.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394905E-03 :DEN : DENSITY INTEGRALS = -12809.030405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64137 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48942 -0.73371 v5,v5c,v5x 0.12994 0.64137 -0.51143 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71253 -0.70154 v5,v5c,v5x 0.01099 0.71253 -0.70154 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5291096 -3.5291096 -3.5218814 -3.5218814 -3.5204533 :EIG00006: -3.5188531 -2.2575469 -2.2575216 -2.2563060 -2.2562167 :EIG00011: -2.2560481 -2.2560481 -2.2558037 -2.2558037 -2.2546930 :EIG00016: -2.2546510 -0.4891052 -0.3860862 0.0059545 0.1519991 :EIG00021: 0.1873280 0.1873280 0.2044931 0.2762566 0.2762566 :EIG00026: 0.2853709 0.3167618 0.3707967 0.3892790 0.3892790 :EIG00031: 0.4144287 0.4577306 0.5912459 0.5912459 0.6901615 :EIG00036: 0.7931887 0.7966169 0.8607922 0.8607922 0.8678714 :EIG00041: 1.1333953 1.1475582 1.1559500 1.3369442 1.3369442 :EIG00046: 1.3716607 1.4052714 1.4335803 1.4335803 1.4612143 :EIG00051: 1.5464524 1.5464524 1.6408597 1.6982323 1.7050220 :EIG00056: 1.7050220 1.7076017 1.7298652 1.7629022 1.8655530 :EIG00061: 1.9272419 1.9272419 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155689 0.210329 2.00000000 :BAN00023: 23 0.181231 0.225041 2.00000000 :BAN00024: 24 0.209359 0.291157 2.00000000 :BAN00025: 25 0.238714 0.291157 2.00000000 :BAN00026: 26 0.239318 0.322044 2.00000000 :BAN00027: 27 0.264551 0.329216 2.00000000 :BAN00028: 28 0.272996 0.370806 1.96178508 :BAN00029: 29 0.314185 0.400304 1.89294958 :BAN00030: 30 0.315122 0.413566 1.81842105 :BAN00031: 31 0.345796 0.471206 0.21150715 :BAN00032: 32 0.346361 0.484610 0.11535320 :BAN00033: 33 0.420339 0.591246 0.00000000 :BAN00034: 34 0.420457 0.591246 0.00000000 :BAN00035: 35 0.678211 0.857367 0.00000000 :BAN00036: 36 0.679547 0.877177 0.00000000 :BAN00037: 37 0.699294 0.914541 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86503 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3574 1.1944 1.2983 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.305094 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1770 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.500412 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094789991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421110513 Ry :2S 001: 2S -59.345832582 Ry :2PP001: 2P* -51.047919564 Ry :2P 001: 2P -50.130508730 Ry :3S 001: 3S -6.017415672 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.087 0.000 0.000 -860.087 :1S 002: 1S -2322.268051434 Ry :2S 002: 2S -355.324303514 Ry :2PP002: 2P* -332.849449191 Ry :2P 002: 2P -312.674509617 Ry :3S 002: 3S -70.068554808 Ry :3PP002: 3P* -60.830695771 Ry :3P 002: 3P -57.070387682 Ry :3DD002: 3D* -40.782255253 Ry :3D 002: 3D -39.995972766 Ry :4S 002: 4S -11.267963811 Ry :4PP002: 4P* -8.094202247 Ry :4P 002: 4P -7.380764718 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858018 0.000000 14883.100059 14888.958077 :RTO002: 2 114.707445 0.000000 226135.406242 226250.113688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0002589 for atom 1 spin 1) 0.0001442 :BIG check (qbig,qrms,qtot) 0.863D-04 0.130D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37684 DISTAN 0.0000599 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000899 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.9832 Expected 0.0934 Next 0.0519 All 0.9803 :INFO : Bounds 0.651D-01 0.200D+00 0.193D+01 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.983 PRED 0.093 NEXT 0.052 :INFO : DMIXM and Projections 0.651D-01 0.519D-01 :DIRP : |BROYD|= 0.412D-03 |PRATT|= 0.963D-04 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.360D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.899 0.000 0.000 -47.899 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.899 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.899000000 partial forces ------- FeTe.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.31328 *10**21 V / m**2 V20 TOT/SRF= -0.27131 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15664 0.00000 0.00000 0.15664 0.00000 0.00000 0.00000 0.15664 0.00000 0.00000 0.15664 0.00000 0.00000 0.00000 -0.31328 0.00000 0.00000 -0.31328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.49489 *10**21 V / m**2 V20 TOT/SRF= -7.35679 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24745 0.00000 0.00000 4.24745 0.00000 0.00000 0.00000 4.24745 0.00000 0.00000 4.24745 0.00000 0.00000 0.00000 -8.49489 0.00000 0.00000 -8.49489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.678 0.000 0.000 811.678 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396592E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396592E-03 :DEN : DENSITY INTEGRALS = -12809.032812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48942 -0.73370 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290930 -3.5290930 -3.5218647 -3.5218647 -3.5204518 :EIG00006: -3.5188516 -2.2575294 -2.2575041 -2.2562890 -2.2561998 :EIG00011: -2.2560350 -2.2560350 -2.2557905 -2.2557905 -2.2546811 :EIG00016: -2.2546391 -0.4890991 -0.3860784 0.0059533 0.1520086 :EIG00021: 0.1873358 0.1873358 0.2045049 0.2762640 0.2762640 :EIG00026: 0.2853747 0.3167679 0.3708148 0.3892857 0.3892857 :EIG00031: 0.4144431 0.4577307 0.5912537 0.5912537 0.6901669 :EIG00036: 0.7931980 0.7966201 0.8607929 0.8607929 0.8678785 :EIG00041: 1.1333980 1.1475582 1.1559508 1.3369484 1.3369484 :EIG00046: 1.3716608 1.4052761 1.4335835 1.4335835 1.4612215 :EIG00051: 1.5464541 1.5464541 1.6408611 1.6982361 1.7050258 :EIG00056: 1.7050258 1.7076068 1.7298682 1.7629066 1.8655531 :EIG00061: 1.9272436 1.9272436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210333 2.00000000 :BAN00023: 23 0.181238 0.225050 2.00000000 :BAN00024: 24 0.209361 0.291165 2.00000000 :BAN00025: 25 0.238721 0.291165 2.00000000 :BAN00026: 26 0.239325 0.322050 2.00000000 :BAN00027: 27 0.264560 0.329221 2.00000000 :BAN00028: 28 0.273003 0.370824 1.96179501 :BAN00029: 29 0.314194 0.400311 1.89285081 :BAN00030: 30 0.315133 0.413573 1.81843815 :BAN00031: 31 0.345804 0.471213 0.21154843 :BAN00032: 32 0.346370 0.484616 0.11536761 :BAN00033: 33 0.420346 0.591254 0.00000000 :BAN00034: 34 0.420464 0.591254 0.00000000 :BAN00035: 35 0.678214 0.857369 0.00000000 :BAN00036: 36 0.679551 0.877179 0.00000000 :BAN00037: 37 0.699297 0.914546 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3574 1.1943 1.2982 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.309289 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.502149 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094156362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421129537 Ry :2S 001: 2S -59.345831165 Ry :2PP001: 2P* -51.047920768 Ry :2P 001: 2P -50.130509702 Ry :3S 001: 3S -6.017403538 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.740 0.000 0.000 -859.740 :1S 002: 1S -2322.268020287 Ry :2S 002: 2S -355.324273413 Ry :2PP002: 2P* -332.849418795 Ry :2P 002: 2P -312.674479306 Ry :3S 002: 3S -70.068528986 Ry :3PP002: 3P* -60.830669759 Ry :3P 002: 3P -57.070361903 Ry :3DD002: 3D* -40.782228821 Ry :3D 002: 3D -39.995946412 Ry :4S 002: 4S -11.267946549 Ry :4PP002: 4P* -8.094185526 Ry :4P 002: 4P -7.380748434 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858038 0.000000 14883.099950 14888.957988 :RTO002: 2 114.706909 0.000000 226135.405699 226250.112608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000133 :DIS : CHARGE DISTANCE ( 0.0001896 for atom 1 spin 1) 0.0001015 :BIG check (qbig,qrms,qtot) 0.632D-04 0.950D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0000430 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000626 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.7074 Expected 0.0519 Next 0.0739 All 0.6982 :INFO : Bounds 0.932D-01 0.200D+00 0.135D+01 0.932D-01 :DIRM : MEMORY 8/8 RESCALE 3.848 RED 0.707 PRED 0.052 NEXT 0.074 :INFO : DMIXM and Projections 0.932D-01 0.739D-01 :DIRP : |BROYD|= 0.503D-04 |PRATT|= 0.960D-04 ANGLE= 9.3 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.359D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.062 0.000 0.000 -48.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.062000000 partial forces ------- FeTe.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40843E+00 :EFG001: EFG = -0.31287 *10**21 V / m**2 V20 TOT/SRF= -0.27096 0.01002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15644 0.00000 0.00000 0.15644 0.00000 0.00000 0.00000 0.15644 0.00000 0.00000 0.15644 0.00000 0.00000 0.00000 -0.31287 0.00000 0.00000 -0.31287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.49260 *10**21 V / m**2 V20 TOT/SRF= -7.35480 0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24630 0.00000 0.00000 4.24630 0.00000 0.00000 0.00000 4.24630 0.00000 0.00000 4.24630 0.00000 0.00000 0.00000 -8.49260 0.00000 0.00000 -8.49260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.741 0.000 0.000 811.741 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396820E-03 :DEN : DENSITY INTEGRALS = -12809.032931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48942 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48942 -0.73370 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71252 -0.70153 v5,v5c,v5x 0.01099 0.71252 -0.70153 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290911 -3.5290911 -3.5218627 -3.5218627 -3.5204529 :EIG00006: -3.5188526 -2.2575286 -2.2575033 -2.2562883 -2.2561990 :EIG00011: -2.2560346 -2.2560346 -2.2557902 -2.2557902 -2.2546808 :EIG00016: -2.2546389 -0.4890990 -0.3860782 0.0059531 0.1520095 :EIG00021: 0.1873359 0.1873359 0.2045061 0.2762642 0.2762642 :EIG00026: 0.2853743 0.3167676 0.3708170 0.3892859 0.3892859 :EIG00031: 0.4144448 0.4577309 0.5912542 0.5912542 0.6901668 :EIG00036: 0.7931987 0.7966200 0.8607929 0.8607929 0.8678786 :EIG00041: 1.1333981 1.1475584 1.1559509 1.3369483 1.3369483 :EIG00046: 1.3716610 1.4052766 1.4335839 1.4335839 1.4612216 :EIG00051: 1.5464542 1.5464542 1.6408613 1.6982363 1.7050260 :EIG00056: 1.7050260 1.7076067 1.7298685 1.7629067 1.8655529 :EIG00061: 1.9272437 1.9272437 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210333 2.00000000 :BAN00023: 23 0.181238 0.225050 2.00000000 :BAN00024: 24 0.209361 0.291165 2.00000000 :BAN00025: 25 0.238722 0.291165 2.00000000 :BAN00026: 26 0.239325 0.322050 2.00000000 :BAN00027: 27 0.264561 0.329221 2.00000000 :BAN00028: 28 0.273003 0.370826 1.96179750 :BAN00029: 29 0.314194 0.400311 1.89284241 :BAN00030: 30 0.315134 0.413573 1.81844566 :BAN00031: 31 0.345804 0.471213 0.21156059 :BAN00032: 32 0.346370 0.484616 0.11537166 :BAN00033: 33 0.420346 0.591254 0.00000000 :BAN00034: 34 0.420464 0.591254 0.00000000 :BAN00035: 35 0.678215 0.857369 0.00000000 :BAN00036: 36 0.679551 0.877179 0.00000000 :BAN00037: 37 0.699297 0.914546 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86504 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2593 0.0329 2.1656 4.3543 0.0000 1.3574 1.1943 1.2982 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4877 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1995 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.310123 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.502268 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.094126222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421129211 Ry :2S 001: 2S -59.345829804 Ry :2PP001: 2P* -51.047919528 Ry :2P 001: 2P -50.130508452 Ry :3S 001: 3S -6.017402454 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.791 0.000 0.000 -859.791 :1S 002: 1S -2322.268019103 Ry :2S 002: 2S -355.324272294 Ry :2PP002: 2P* -332.849417657 Ry :2P 002: 2P -312.674478174 Ry :3S 002: 3S -70.068528113 Ry :3PP002: 3P* -60.830668876 Ry :3P 002: 3P -57.070361032 Ry :3DD002: 3D* -40.782227915 Ry :3D 002: 3D -39.995945509 Ry :4S 002: 4S -11.267946005 Ry :4PP002: 4P* -8.094184997 Ry :4P 002: 4P -7.380747919 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858047 0.000000 14883.099916 14888.957964 :RTO002: 2 114.706906 0.000000 226135.405694 226250.112600 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0001801 for atom 1 spin 1) 0.0000964 :BIG check (qbig,qrms,qtot) 0.600D-04 0.903D-04 0.964D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0000409 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000591 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9470 Expected 0.0739 Next 0.1198 All 0.9440 :INFO : Bounds 0.987D-01 0.200D+00 0.835D+00 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.947 PRED 0.074 NEXT 0.120 :INFO : DMIXM and Projections 0.987D-01 0.120D+00 :DIRP : |BROYD|= 0.889D-03 |PRATT|= 0.999D-04 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.313D-02 |PRATT|= 0.360D-03 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.050 0.000 0.000 -48.050 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.050 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.050000000 partial forces ------- FeTe.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.30741 *10**21 V / m**2 V20 TOT/SRF= -0.26622 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15370 0.00000 0.00000 0.15370 0.00000 0.00000 0.00000 0.15370 0.00000 0.00000 0.15370 0.00000 0.00000 0.00000 -0.30741 0.00000 0.00000 -0.30741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45483 *10**21 V / m**2 V20 TOT/SRF= -7.32210 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22742 0.00000 0.00000 4.22742 0.00000 0.00000 0.00000 4.22742 0.00000 0.00000 4.22742 0.00000 0.00000 0.00000 -8.45483 0.00000 0.00000 -8.45483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.994 0.000 0.000 811.994 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400487E-03 :DEN : DENSITY INTEGRALS = -12809.035100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290567 -3.5290567 -3.5218281 -3.5218281 -3.5204578 :EIG00006: -3.5188576 -2.2575155 -2.2574902 -2.2562762 -2.2561869 :EIG00011: -2.2560289 -2.2560289 -2.2557845 -2.2557845 -2.2546773 :EIG00016: -2.2546353 -0.4890952 -0.3860728 0.0059491 0.1520249 :EIG00021: 0.1873423 0.1873423 0.2045266 0.2762707 0.2762707 :EIG00026: 0.2853756 0.3167709 0.3708530 0.3892935 0.3892935 :EIG00031: 0.4144737 0.4577328 0.5912647 0.5912647 0.6901686 :EIG00036: 0.7932130 0.7966220 0.8607921 0.8607921 0.8678840 :EIG00041: 1.1334016 1.1475598 1.1559527 1.3369489 1.3369489 :EIG00046: 1.3716622 1.4052843 1.4335894 1.4335894 1.4612255 :EIG00051: 1.5464563 1.5464563 1.6408644 1.6982414 1.7050306 :EIG00056: 1.7050306 1.7076078 1.7298736 1.7629097 1.8655497 :EIG00061: 1.9272458 1.9272458 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155692 0.210339 2.00000000 :BAN00023: 23 0.181245 0.225060 2.00000000 :BAN00024: 24 0.209365 0.291173 2.00000000 :BAN00025: 25 0.238730 0.291173 2.00000000 :BAN00026: 26 0.239334 0.322055 2.00000000 :BAN00027: 27 0.264576 0.329225 2.00000000 :BAN00028: 28 0.273010 0.370862 1.96181819 :BAN00029: 29 0.314207 0.400318 1.89261243 :BAN00030: 30 0.315153 0.413579 1.81849690 :BAN00031: 31 0.345814 0.471223 0.21166737 :BAN00032: 32 0.346379 0.484625 0.11540511 :BAN00033: 33 0.420358 0.591265 0.00000000 :BAN00034: 34 0.420475 0.591265 0.00000000 :BAN00035: 35 0.678220 0.857372 0.00000000 :BAN00036: 36 0.679556 0.877182 0.00000000 :BAN00037: 37 0.699303 0.914550 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86507 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5199 6.2592 0.0329 2.1656 4.3543 0.0000 1.3574 1.1942 1.2982 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1294 0.4578 0.1817 6.1994 0.3012 0.0265 0.2239 :VZZ001: EFG INSIDE SPHERE 1 = -0.321064 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1496 1.7418 0.1771 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.504490 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093473454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8239320086 = 26.1665015063 sum_i Sigma_oo(i)*n(i)/2= 81.8665771057 *n/2= 81.8587206254 :EORB -0.740100340746 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421122334 Ry :2S 001: 2S -59.345803974 Ry :2PP001: 2P* -51.047895933 Ry :2P 001: 2P -50.130484665 Ry :3S 001: 3S -6.017379342 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.042 0.000 0.000 -860.042 :1S 002: 1S -2322.267999938 Ry :2S 002: 2S -355.324254255 Ry :2PP002: 2P* -332.849399298 Ry :2P 002: 2P -312.674459907 Ry :3S 002: 3S -70.068514088 Ry :3PP002: 3P* -60.830654681 Ry :3P 002: 3P -57.070347020 Ry :3DD002: 3D* -40.782213337 Ry :3D 002: 3D -39.995930995 Ry :4S 002: 4S -11.267936994 Ry :4PP002: 4P* -8.094176204 Ry :4P 002: 4P -7.380739314 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858165 0.000000 14883.099374 14888.957539 :RTO002: 2 114.706733 0.000000 226135.405698 226250.112431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0000199 for atom 1 spin 1) 0.0000159 :BIG check (qbig,qrms,qtot) 0.664D-05 0.116D-04 0.159D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0000066 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000049 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.1280 Expected 0.1198 Next 0.7202 All 0.0902 :INFO : Bounds 0.200D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 0.128 PRED 0.120 NEXT 0.720 :INFO : DMIXM and Projections 0.139D+00 0.720D+00 :DIRP : |BROYD|= 0.695D-04 |PRATT|= 0.210D-04 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.454D-04 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.048 0.000 0.000 -48.048 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.048 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.048000000 partial forces ------- FeTe.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.30870 *10**21 V / m**2 V20 TOT/SRF= -0.26734 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15435 0.00000 0.00000 0.15435 0.00000 0.00000 0.00000 0.15435 0.00000 0.00000 0.15435 0.00000 0.00000 0.00000 -0.30870 0.00000 0.00000 -0.30870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45211 *10**21 V / m**2 V20 TOT/SRF= -7.31974 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22605 0.00000 0.00000 4.22605 0.00000 0.00000 0.00000 4.22605 0.00000 0.00000 4.22605 0.00000 0.00000 0.00000 -8.45211 0.00000 0.00000 -8.45211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.983 0.000 0.000 811.983 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400587E-03 :DEN : DENSITY INTEGRALS = -12809.034257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290579 -3.5290579 -3.5218293 -3.5218293 -3.5204565 :EIG00006: -3.5188562 -2.2575214 -2.2574961 -2.2562821 -2.2561929 :EIG00011: -2.2560346 -2.2560346 -2.2557902 -2.2557902 -2.2546830 :EIG00016: -2.2546410 -0.4890970 -0.3860748 0.0059481 0.1520231 :EIG00021: 0.1873413 0.1873413 0.2045247 0.2762696 0.2762696 :EIG00026: 0.2853756 0.3167709 0.3708512 0.3892927 0.3892927 :EIG00031: 0.4144718 0.4577320 0.5912635 0.5912635 0.6901669 :EIG00036: 0.7932117 0.7966211 0.8607909 0.8607909 0.8678829 :EIG00041: 1.1334010 1.1475590 1.1559519 1.3369473 1.3369473 :EIG00046: 1.3716610 1.4052831 1.4335884 1.4335884 1.4612236 :EIG00051: 1.5464553 1.5464553 1.6408640 1.6982405 1.7050297 :EIG00056: 1.7050297 1.7076062 1.7298725 1.7629085 1.8655484 :EIG00061: 1.9272447 1.9272447 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210338 2.00000000 :BAN00023: 23 0.181244 0.225059 2.00000000 :BAN00024: 24 0.209364 0.291172 2.00000000 :BAN00025: 25 0.238729 0.291172 2.00000000 :BAN00026: 26 0.239333 0.322054 2.00000000 :BAN00027: 27 0.264574 0.329225 2.00000000 :BAN00028: 28 0.273010 0.370861 1.96181766 :BAN00029: 29 0.314206 0.400317 1.89262178 :BAN00030: 30 0.315152 0.413578 1.81849579 :BAN00031: 31 0.345814 0.471222 0.21166017 :BAN00032: 32 0.346379 0.484624 0.11540459 :BAN00033: 33 0.420357 0.591263 0.00000000 :BAN00034: 34 0.420475 0.591263 0.00000000 :BAN00035: 35 0.678220 0.857371 0.00000000 :BAN00036: 36 0.679556 0.877180 0.00000000 :BAN00037: 37 0.699302 0.914548 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.608169 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511653 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091757105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421113566 Ry :2S 001: 2S -59.345800599 Ry :2PP001: 2P* -51.047891859 Ry :2P 001: 2P -50.130480653 Ry :3S 001: 3S -6.017379611 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.038 0.000 0.000 -860.038 :1S 002: 1S -2322.268013554 Ry :2S 002: 2S -355.324267354 Ry :2PP002: 2P* -332.849412531 Ry :2P 002: 2P -312.674473101 Ry :3S 002: 3S -70.068525310 Ry :3PP002: 3P* -60.830665989 Ry :3P 002: 3P -57.070358221 Ry :3DD002: 3D* -40.782224825 Ry :3D 002: 3D -39.995942449 Ry :4S 002: 4S -11.267944118 Ry :4PP002: 4P* -8.094183063 Ry :4P 002: 4P -7.380745960 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858117 0.000000 14883.099386 14888.957503 :RTO002: 2 114.711550 0.000000 226135.406010 226250.117560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002334 :DIS : CHARGE DISTANCE ( 0.0006011 for atom 1 spin 1) 0.0004173 :BIG check (qbig,qrms,qtot) 0.200D-03 0.322D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001521 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003467 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 52.7272 Expected 0.7202 Next 0.0156 All 63.7120 :INFO : Bounds 0.694D-01 0.200D+00 0.641D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 52.727 PRED 0.720 NEXT 0.016 :INFO : DMIXM and Projections 0.694D-01 0.156D-01 :DIRP : |BROYD|= 0.726D-04 |PRATT|= 0.244D-03 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.145D-02 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.055 0.000 0.000 -48.055 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.055 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.055000000 partial forces ------- FeTe.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.30756 *10**21 V / m**2 V20 TOT/SRF= -0.26636 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15378 0.00000 0.00000 0.15378 0.00000 0.00000 0.00000 0.15378 0.00000 0.00000 0.15378 0.00000 0.00000 0.00000 -0.30756 0.00000 0.00000 -0.30756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45557 *10**21 V / m**2 V20 TOT/SRF= -7.32274 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22779 0.00000 0.00000 4.22779 0.00000 0.00000 0.00000 4.22779 0.00000 0.00000 4.22779 0.00000 0.00000 0.00000 -8.45557 0.00000 0.00000 -8.45557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.898 0.000 0.000 811.898 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400429E-03 :DEN : DENSITY INTEGRALS = -12809.035117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64134 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290575 -3.5290575 -3.5218289 -3.5218289 -3.5204570 :EIG00006: -3.5188568 -2.2575152 -2.2574899 -2.2562759 -2.2561867 :EIG00011: -2.2560285 -2.2560285 -2.2557841 -2.2557841 -2.2546769 :EIG00016: -2.2546349 -0.4890950 -0.3860726 0.0059490 0.1520245 :EIG00021: 0.1873425 0.1873425 0.2045260 0.2762709 0.2762709 :EIG00026: 0.2853759 0.3167714 0.3708522 0.3892936 0.3892936 :EIG00031: 0.4144729 0.4577326 0.5912647 0.5912647 0.6901688 :EIG00036: 0.7932129 0.7966221 0.8607919 0.8607919 0.8678843 :EIG00041: 1.1334016 1.1475595 1.1559526 1.3369490 1.3369490 :EIG00046: 1.3716620 1.4052841 1.4335892 1.4335892 1.4612258 :EIG00051: 1.5464562 1.5464562 1.6408643 1.6982414 1.7050306 :EIG00056: 1.7050306 1.7076080 1.7298734 1.7629097 1.8655497 :EIG00061: 1.9272456 1.9272456 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155692 0.210339 2.00000000 :BAN00023: 23 0.181245 0.225061 2.00000000 :BAN00024: 24 0.209365 0.291173 2.00000000 :BAN00025: 25 0.238730 0.291173 2.00000000 :BAN00026: 26 0.239334 0.322055 2.00000000 :BAN00027: 27 0.264575 0.329225 2.00000000 :BAN00028: 28 0.273011 0.370861 1.96181772 :BAN00029: 29 0.314207 0.400318 1.89261959 :BAN00030: 30 0.315153 0.413580 1.81849544 :BAN00031: 31 0.345814 0.471223 0.21166295 :BAN00032: 32 0.346380 0.484625 0.11540431 :BAN00033: 33 0.420357 0.591265 0.00000000 :BAN00034: 34 0.420475 0.591265 0.00000000 :BAN00035: 35 0.678220 0.857372 0.00000000 :BAN00036: 36 0.679556 0.877181 0.00000000 :BAN00037: 37 0.699302 0.914550 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.608444 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511905 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091599102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421122656 Ry :2S 001: 2S -59.345804572 Ry :2PP001: 2P* -51.047896501 Ry :2P 001: 2P -50.130485236 Ry :3S 001: 3S -6.017379623 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.969 0.000 0.000 -859.969 :1S 002: 1S -2322.267999594 Ry :2S 002: 2S -355.324253935 Ry :2PP002: 2P* -332.849398975 Ry :2P 002: 2P -312.674459585 Ry :3S 002: 3S -70.068513744 Ry :3PP002: 3P* -60.830654337 Ry :3P 002: 3P -57.070346675 Ry :3DD002: 3D* -40.782212998 Ry :3D 002: 3D -39.995930656 Ry :4S 002: 4S -11.267936620 Ry :4PP002: 4P* -8.094175833 Ry :4P 002: 4P -7.380738945 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858108 0.000000 14883.099395 14888.957504 :RTO002: 2 114.711349 0.000000 226135.405679 226250.117028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002299 :DIS : CHARGE DISTANCE ( 0.0006089 for atom 1 spin 1) 0.0004194 :BIG check (qbig,qrms,qtot) 0.203D-03 0.325D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37667 DISTAN 0.0001508 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003471 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.9961 Expected 0.0156 Next 0.0108 All 1.0008 :INFO : Bounds 0.694D-01 0.200D+00 0.929D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 3.751 RED 0.996 PRED 0.016 NEXT 0.011 :INFO : DMIXM and Projections 0.694D-01 0.108D-01 :DIRP : |BROYD|= 0.765D-04 |PRATT|= 0.244D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.145D-02 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.071 0.000 0.000 -48.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.071000000 partial forces ------- FeTe.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.30944 *10**21 V / m**2 V20 TOT/SRF= -0.26798 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15472 0.00000 0.00000 0.15472 0.00000 0.00000 0.00000 0.15472 0.00000 0.00000 0.15472 0.00000 0.00000 0.00000 -0.30944 0.00000 0.00000 -0.30944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45265 *10**21 V / m**2 V20 TOT/SRF= -7.32021 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22633 0.00000 0.00000 4.22633 0.00000 0.00000 0.00000 4.22633 0.00000 0.00000 4.22633 0.00000 0.00000 0.00000 -8.45265 0.00000 0.00000 -8.45265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.056 0.000 0.000 812.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400475E-03 :DEN : DENSITY INTEGRALS = -12809.034092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290597 -3.5290597 -3.5218311 -3.5218311 -3.5204557 :EIG00006: -3.5188554 -2.2575228 -2.2574975 -2.2562835 -2.2561943 :EIG00011: -2.2560357 -2.2560357 -2.2557913 -2.2557913 -2.2546839 :EIG00016: -2.2546419 -0.4890977 -0.3860757 0.0059480 0.1520216 :EIG00021: 0.1873405 0.1873405 0.2045229 0.2762689 0.2762689 :EIG00026: 0.2853756 0.3167707 0.3708490 0.3892922 0.3892922 :EIG00031: 0.4144699 0.4577321 0.5912629 0.5912629 0.6901660 :EIG00036: 0.7932106 0.7966208 0.8607905 0.8607905 0.8678822 :EIG00041: 1.1334007 1.1475588 1.1559517 1.3369465 1.3369465 :EIG00046: 1.3716610 1.4052826 1.4335881 1.4335881 1.4612226 :EIG00051: 1.5464552 1.5464552 1.6408638 1.6982401 1.7050292 :EIG00056: 1.7050292 1.7076054 1.7298721 1.7629078 1.8655481 :EIG00061: 1.9272442 1.9272442 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210338 2.00000000 :BAN00023: 23 0.181243 0.225058 2.00000000 :BAN00024: 24 0.209364 0.291171 2.00000000 :BAN00025: 25 0.238729 0.291171 2.00000000 :BAN00026: 26 0.239332 0.322054 2.00000000 :BAN00027: 27 0.264573 0.329225 2.00000000 :BAN00028: 28 0.273009 0.370858 1.96181622 :BAN00029: 29 0.314205 0.400317 1.89263520 :BAN00030: 30 0.315151 0.413577 1.81849350 :BAN00031: 31 0.345813 0.471222 0.21165219 :BAN00032: 32 0.346379 0.484624 0.11540287 :BAN00033: 33 0.420356 0.591263 0.00000000 :BAN00034: 34 0.420474 0.591263 0.00000000 :BAN00035: 35 0.678219 0.857370 0.00000000 :BAN00036: 36 0.679555 0.877180 0.00000000 :BAN00037: 37 0.699301 0.914548 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.607457 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511450 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091814393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421109775 Ry :2S 001: 2S -59.345799594 Ry :2PP001: 2P* -51.047890490 Ry :2P 001: 2P -50.130479316 Ry :3S 001: 3S -6.017380528 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.092 0.000 0.000 -860.092 :1S 002: 1S -2322.268015684 Ry :2S 002: 2S -355.324269562 Ry :2PP002: 2P* -332.849414731 Ry :2P 002: 2P -312.674475304 Ry :3S 002: 3S -70.068527381 Ry :3PP002: 3P* -60.830668067 Ry :3P 002: 3P -57.070360286 Ry :3DD002: 3D* -40.782226924 Ry :3D 002: 3D -39.995944544 Ry :4S 002: 4S -11.267945519 Ry :4PP002: 4P* -8.094184419 Ry :4P 002: 4P -7.380747280 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858122 0.000000 14883.099405 14888.957527 :RTO002: 2 114.711602 0.000000 226135.406001 226250.117603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002323 :DIS : CHARGE DISTANCE ( 0.0006025 for atom 1 spin 1) 0.0004174 :BIG check (qbig,qrms,qtot) 0.201D-03 0.323D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37662 DISTAN 0.0001519 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003444 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.0000 Expected 0.0108 Next 0.0122 All 0.9927 :INFO : Bounds 0.699D-01 0.200D+00 0.819D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 1.000 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.699D-01 0.122D-01 :DIRP : |BROYD|= 0.188D-04 |PRATT|= 0.251D-03 ANGLE= 94.2 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.145D-02 ANGLE= 148.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.036 0.000 0.000 -48.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.036 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.036000000 partial forces ------- FeTe.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.30852 *10**21 V / m**2 V20 TOT/SRF= -0.26718 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15426 0.00000 0.00000 0.15426 0.00000 0.00000 0.00000 0.15426 0.00000 0.00000 0.15426 0.00000 0.00000 0.00000 -0.30852 0.00000 0.00000 -0.30852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45273 *10**21 V / m**2 V20 TOT/SRF= -7.32028 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22637 0.00000 0.00000 4.22637 0.00000 0.00000 0.00000 4.22637 0.00000 0.00000 4.22637 0.00000 0.00000 0.00000 -8.45273 0.00000 0.00000 -8.45273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.929 0.000 0.000 811.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400526E-03 :DEN : DENSITY INTEGRALS = -12809.033762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290587 -3.5290587 -3.5218301 -3.5218301 -3.5204581 :EIG00006: -3.5188578 -2.2575242 -2.2574989 -2.2562849 -2.2561956 :EIG00011: -2.2560373 -2.2560373 -2.2557928 -2.2557928 -2.2546856 :EIG00016: -2.2546436 -0.4890975 -0.3860755 0.0059481 0.1520231 :EIG00021: 0.1873407 0.1873407 0.2045247 0.2762690 0.2762690 :EIG00026: 0.2853747 0.3167698 0.3708508 0.3892921 0.3892921 :EIG00031: 0.4144714 0.4577314 0.5912625 0.5912625 0.6901667 :EIG00036: 0.7932115 0.7966207 0.8607911 0.8607911 0.8678824 :EIG00041: 1.1334006 1.1475589 1.1559516 1.3369475 1.3369475 :EIG00046: 1.3716604 1.4052826 1.4335879 1.4335879 1.4612234 :EIG00051: 1.5464549 1.5464549 1.6408638 1.6982399 1.7050294 :EIG00056: 1.7050294 1.7076061 1.7298722 1.7629085 1.8655485 :EIG00061: 1.9272446 1.9272446 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210337 2.00000000 :BAN00023: 23 0.181243 0.225058 2.00000000 :BAN00024: 24 0.209364 0.291171 2.00000000 :BAN00025: 25 0.238729 0.291171 2.00000000 :BAN00026: 26 0.239332 0.322053 2.00000000 :BAN00027: 27 0.264574 0.329224 2.00000000 :BAN00028: 28 0.273009 0.370860 1.96181774 :BAN00029: 29 0.314205 0.400317 1.89261989 :BAN00030: 30 0.315152 0.413578 1.81849546 :BAN00031: 31 0.345813 0.471222 0.21166284 :BAN00032: 32 0.346378 0.484623 0.11540406 :BAN00033: 33 0.420356 0.591262 0.00000000 :BAN00034: 34 0.420474 0.591262 0.00000000 :BAN00035: 35 0.678219 0.857370 0.00000000 :BAN00036: 36 0.679555 0.877180 0.00000000 :BAN00037: 37 0.699301 0.914548 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.608380 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511620 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091836602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421115107 Ry :2S 001: 2S -59.345802638 Ry :2PP001: 2P* -51.047893856 Ry :2P 001: 2P -50.130482654 Ry :3S 001: 3S -6.017380776 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.997 0.000 0.000 -859.997 :1S 002: 1S -2322.268020603 Ry :2S 002: 2S -355.324273843 Ry :2PP002: 2P* -332.849419145 Ry :2P 002: 2P -312.674479678 Ry :3S 002: 3S -70.068530503 Ry :3PP002: 3P* -60.830671237 Ry :3P 002: 3P -57.070363408 Ry :3DD002: 3D* -40.782230184 Ry :3D 002: 3D -39.995947787 Ry :4S 002: 4S -11.267947392 Ry :4PP002: 4P* -8.094186223 Ry :4P 002: 4P -7.380749025 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858106 0.000000 14883.099395 14888.957502 :RTO002: 2 114.711613 0.000000 226135.406236 226250.117849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002349 :DIS : CHARGE DISTANCE ( 0.0006102 for atom 1 spin 1) 0.0004226 :BIG check (qbig,qrms,qtot) 0.203D-03 0.327D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001522 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003470 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 1.0047 Expected 0.0122 Next 0.0133 All 1.0073 :INFO : Bounds 0.694D-01 0.200D+00 0.752D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 1.005 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.694D-01 0.133D-01 :DIRP : |BROYD|= 0.327D-04 |PRATT|= 0.253D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.145D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.068 0.000 0.000 -48.068 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.068 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.068000000 partial forces ------- FeTe.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.31017 *10**21 V / m**2 V20 TOT/SRF= -0.26861 0.00994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15508 0.00000 0.00000 0.15508 0.00000 0.00000 0.00000 0.15508 0.00000 0.00000 0.15508 0.00000 0.00000 0.00000 -0.31017 0.00000 0.00000 -0.31017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45366 *10**21 V / m**2 V20 TOT/SRF= -7.32108 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22683 0.00000 0.00000 4.22683 0.00000 0.00000 0.00000 4.22683 0.00000 0.00000 4.22683 0.00000 0.00000 0.00000 -8.45366 0.00000 0.00000 -8.45366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.947 0.000 0.000 811.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400357E-03 :DEN : DENSITY INTEGRALS = -12809.034426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22313 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70152 v5,v5c,v5x 0.01099 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290604 -3.5290604 -3.5218318 -3.5218318 -3.5204522 :EIG00006: -3.5188519 -2.2575206 -2.2574953 -2.2562813 -2.2561920 :EIG00011: -2.2560335 -2.2560335 -2.2557891 -2.2557891 -2.2546817 :EIG00016: -2.2546397 -0.4890970 -0.3860747 0.0059481 0.1520210 :EIG00021: 0.1873419 0.1873419 0.2045223 0.2762700 0.2762700 :EIG00026: 0.2853776 0.3167731 0.3708478 0.3892933 0.3892933 :EIG00031: 0.4144690 0.4577320 0.5912639 0.5912639 0.6901667 :EIG00036: 0.7932105 0.7966219 0.8607904 0.8607904 0.8678834 :EIG00041: 1.1334011 1.1475585 1.1559519 1.3369470 1.3369470 :EIG00046: 1.3716609 1.4052828 1.4335883 1.4335883 1.4612235 :EIG00051: 1.5464554 1.5464554 1.6408639 1.6982407 1.7050295 :EIG00056: 1.7050295 1.7076061 1.7298722 1.7629082 1.8655483 :EIG00061: 1.9272443 1.9272443 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210338 2.00000000 :BAN00023: 23 0.181244 0.225058 2.00000000 :BAN00024: 24 0.209365 0.291172 2.00000000 :BAN00025: 25 0.238730 0.291172 2.00000000 :BAN00026: 26 0.239333 0.322056 2.00000000 :BAN00027: 27 0.264573 0.329226 2.00000000 :BAN00028: 28 0.273010 0.370857 1.96181545 :BAN00029: 29 0.314206 0.400318 1.89265255 :BAN00030: 30 0.315151 0.413579 1.81848943 :BAN00031: 31 0.345815 0.471223 0.21164071 :BAN00032: 32 0.346380 0.484624 0.11540186 :BAN00033: 33 0.420357 0.591264 0.00000000 :BAN00034: 34 0.420475 0.591264 0.00000000 :BAN00035: 35 0.678220 0.857371 0.00000000 :BAN00036: 36 0.679556 0.877180 0.00000000 :BAN00037: 37 0.699301 0.914548 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.606291 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511506 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091742859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421111731 Ry :2S 001: 2S -59.345800081 Ry :2PP001: 2P* -51.047891168 Ry :2P 001: 2P -50.130479977 Ry :3S 001: 3S -6.017379849 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.008 0.000 0.000 -860.008 :1S 002: 1S -2322.268010938 Ry :2S 002: 2S -355.324265007 Ry :2PP002: 2P* -332.849410132 Ry :2P 002: 2P -312.674470718 Ry :3S 002: 3S -70.068523407 Ry :3PP002: 3P* -60.830664066 Ry :3P 002: 3P -57.070356318 Ry :3DD002: 3D* -40.782222869 Ry :3D 002: 3D -39.995940501 Ry :4S 002: 4S -11.267942844 Ry :4PP002: 4P* -8.094181834 Ry :4P 002: 4P -7.380744768 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858118 0.000000 14883.099438 14888.957555 :RTO002: 2 114.711525 0.000000 226135.405863 226250.117387 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002319 :DIS : CHARGE DISTANCE ( 0.0006029 for atom 1 spin 1) 0.0004174 :BIG check (qbig,qrms,qtot) 0.201D-03 0.323D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001508 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003419 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.9879 Expected 0.0133 Next 0.0122 All 0.9855 :INFO : Bounds 0.704D-01 0.200D+00 0.817D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.988 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.704D-01 0.122D-01 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.259D-03 ANGLE= 151.4 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.145D-02 ANGLE= 156.4 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4073094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.061 0.000 0.000 -48.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.061000000 partial forces ------- FeTe.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40840E+00 :EFG001: EFG = -0.30913 *10**21 V / m**2 V20 TOT/SRF= -0.26771 0.00995 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15456 0.00000 0.00000 0.15456 0.00000 0.00000 0.00000 0.15456 0.00000 0.00000 0.15456 0.00000 0.00000 0.00000 -0.30913 0.00000 0.00000 -0.30913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45305 *10**21 V / m**2 V20 TOT/SRF= -7.32056 0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22652 0.00000 0.00000 4.22652 0.00000 0.00000 0.00000 4.22652 0.00000 0.00000 4.22652 0.00000 0.00000 0.00000 -8.45305 0.00000 0.00000 -8.45305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.052 0.000 0.000 812.052 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400474E-03 :DEN : DENSITY INTEGRALS = -12809.034267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48944 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48944 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290590 -3.5290590 -3.5218304 -3.5218304 -3.5204560 :EIG00006: -3.5188557 -2.2575219 -2.2574966 -2.2562826 -2.2561934 :EIG00011: -2.2560347 -2.2560347 -2.2557903 -2.2557903 -2.2546829 :EIG00016: -2.2546409 -0.4890975 -0.3860754 0.0059483 0.1520223 :EIG00021: 0.1873408 0.1873408 0.2045238 0.2762691 0.2762691 :EIG00026: 0.2853756 0.3167707 0.3708499 0.3892924 0.3892924 :EIG00031: 0.4144708 0.4577322 0.5912630 0.5912630 0.6901663 :EIG00036: 0.7932109 0.7966208 0.8607908 0.8607908 0.8678822 :EIG00041: 1.1334008 1.1475589 1.1559517 1.3369468 1.3369468 :EIG00046: 1.3716611 1.4052827 1.4335881 1.4335881 1.4612229 :EIG00051: 1.5464553 1.5464553 1.6408638 1.6982401 1.7050293 :EIG00056: 1.7050293 1.7076057 1.7298724 1.7629081 1.8655484 :EIG00061: 1.9272444 1.9272444 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155691 0.210338 2.00000000 :BAN00023: 23 0.181243 0.225058 2.00000000 :BAN00024: 24 0.209364 0.291171 2.00000000 :BAN00025: 25 0.238729 0.291171 2.00000000 :BAN00026: 26 0.239332 0.322054 2.00000000 :BAN00027: 27 0.264573 0.329225 2.00000000 :BAN00028: 28 0.273009 0.370859 1.96181679 :BAN00029: 29 0.314206 0.400317 1.89262998 :BAN00030: 30 0.315151 0.413578 1.81849396 :BAN00031: 31 0.345813 0.471222 0.21165584 :BAN00032: 32 0.346379 0.484624 0.11540344 :BAN00033: 33 0.420357 0.591263 0.00000000 :BAN00034: 34 0.420475 0.591263 0.00000000 :BAN00035: 35 0.678219 0.857370 0.00000000 :BAN00036: 36 0.679555 0.877180 0.00000000 :BAN00037: 37 0.699301 0.914548 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3620 1.1879 1.2991 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.607737 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7421 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511440 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091781945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421110313 Ry :2S 001: 2S -59.345799657 Ry :2PP001: 2P* -51.047890617 Ry :2P 001: 2P -50.130479437 Ry :3S 001: 3S -6.017380179 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.090 0.000 0.000 -860.090 :1S 002: 1S -2322.268012984 Ry :2S 002: 2S -355.324267036 Ry :2PP002: 2P* -332.849412165 Ry :2P 002: 2P -312.674472749 Ry :3S 002: 3S -70.068525331 Ry :3PP002: 3P* -60.830665995 Ry :3P 002: 3P -57.070358238 Ry :3DD002: 3D* -40.782224810 Ry :3D 002: 3D -39.995942439 Ry :4S 002: 4S -11.267944302 Ry :4PP002: 4P* -8.094183254 Ry :4P 002: 4P -7.380746157 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858118 0.000000 14883.099409 14888.957527 :RTO002: 2 114.711570 0.000000 226135.405914 226250.117484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4073094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002329 :DIS : CHARGE DISTANCE ( 0.0006033 for atom 1 spin 1) 0.0004181 :BIG check (qbig,qrms,qtot) 0.201D-03 0.323D-03 0.418D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001520 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003449 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0084 Expected 0.0122 Next 0.0079 All 1.0086 :INFO : Bounds 0.698D-01 0.200D+00 0.127D+02 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 1.008 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.698D-01 0.788D-02 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.264D-03 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.526D-03 |PRATT|= 0.145D-02 ANGLE= 14.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.038 0.000 0.000 -48.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.038000000 partial forces ------- FeTe.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.31453 *10**21 V / m**2 V20 TOT/SRF= -0.27239 0.00992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15726 0.00000 0.00000 0.15726 0.00000 0.00000 0.00000 0.15726 0.00000 0.00000 0.15726 0.00000 0.00000 0.00000 -0.31453 0.00000 0.00000 -0.31453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45228 *10**21 V / m**2 V20 TOT/SRF= -7.31989 0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22614 0.00000 0.00000 4.22614 0.00000 0.00000 0.00000 4.22614 0.00000 0.00000 4.22614 0.00000 0.00000 0.00000 -8.45228 0.00000 0.00000 -8.45228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.960 0.000 0.000 811.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400155E-03 :DEN : DENSITY INTEGRALS = -12809.034703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48945 0.64135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22314 -0.48945 -0.73369 v5,v5c,v5x 0.12993 0.64135 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290668 -3.5290668 -3.5218381 -3.5218381 -3.5204388 :EIG00006: -3.5188385 -2.2575177 -2.2574923 -2.2562785 -2.2561893 :EIG00011: -2.2560314 -2.2560314 -2.2557869 -2.2557869 -2.2546797 :EIG00016: -2.2546377 -0.4890966 -0.3860737 0.0059461 0.1520131 :EIG00021: 0.1873437 0.1873437 0.2045130 0.2762715 0.2762715 :EIG00026: 0.2853841 0.3167806 0.3708383 0.3892953 0.3892953 :EIG00031: 0.4144601 0.4577326 0.5912672 0.5912672 0.6901655 :EIG00036: 0.7932077 0.7966254 0.8607870 0.8607870 0.8678874 :EIG00041: 1.1334023 1.1475577 1.1559536 1.3369450 1.3369450 :EIG00046: 1.3716617 1.4052842 1.4335899 1.4335899 1.4612234 :EIG00051: 1.5464556 1.5464556 1.6408651 1.6982443 1.7050303 :EIG00056: 1.7050303 1.7076050 1.7298713 1.7629067 1.8655465 :EIG00061: 1.9272437 1.9272437 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155688 0.210337 2.00000000 :BAN00023: 23 0.181246 0.225059 2.00000000 :BAN00024: 24 0.209366 0.291174 2.00000000 :BAN00025: 25 0.238729 0.291174 2.00000000 :BAN00026: 26 0.239332 0.322062 2.00000000 :BAN00027: 27 0.264568 0.329230 2.00000000 :BAN00028: 28 0.273010 0.370848 1.96180810 :BAN00029: 29 0.314206 0.400319 1.89274135 :BAN00030: 30 0.315147 0.413579 1.81847778 :BAN00031: 31 0.345818 0.471224 0.21157737 :BAN00032: 32 0.346384 0.484626 0.11539540 :BAN00033: 33 0.420359 0.591267 0.00000000 :BAN00034: 34 0.420477 0.591267 0.00000000 :BAN00035: 35 0.678221 0.857371 0.00000000 :BAN00036: 36 0.679557 0.877180 0.00000000 :BAN00037: 37 0.699300 0.914547 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86506 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3619 1.1880 1.2992 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.600926 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7420 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511731 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091707597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421107473 Ry :2S 001: 2S -59.345795689 Ry :2PP001: 2P* -51.047886714 Ry :2P 001: 2P -50.130475530 Ry :3S 001: 3S -6.017379268 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.000 0.000 0.000 -860.000 :1S 002: 1S -2322.268008983 Ry :2S 002: 2S -355.324263116 Ry :2PP002: 2P* -332.849408241 Ry :2P 002: 2P -312.674468828 Ry :3S 002: 3S -70.068521363 Ry :3PP002: 3P* -60.830662029 Ry :3P 002: 3P -57.070354272 Ry :3DD002: 3D* -40.782220853 Ry :3D 002: 3D -39.995938481 Ry :4S 002: 4S -11.267940463 Ry :4PP002: 4P* -8.094179440 Ry :4P 002: 4P -7.380742362 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858166 0.000000 14883.099410 14888.957576 :RTO002: 2 114.711518 0.000000 226135.405870 226250.117388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005758 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002205 :DIS : CHARGE DISTANCE ( 0.0005758 for atom 1 spin 1) 0.0003981 :BIG check (qbig,qrms,qtot) 0.192D-03 0.308D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37663 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 0.9632 Expected 0.0079 Next 0.0090 All 0.9620 :INFO : Bounds 0.725D-01 0.200D+00 0.111D+02 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 0.963 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.725D-01 0.903D-02 :DIRP : |BROYD|= 0.844D-04 |PRATT|= 0.271D-03 ANGLE= 18.7 DEGREES :DIRB : |BROYD|= 0.410D-03 |PRATT|= 0.145D-02 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.040 0.000 0.000 -48.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.040000000 partial forces ------- FeTe.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.31775 *10**21 V / m**2 V20 TOT/SRF= -0.27518 0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15887 0.00000 0.00000 0.15887 0.00000 0.00000 0.00000 0.15887 0.00000 0.00000 0.15887 0.00000 0.00000 0.00000 -0.31775 0.00000 0.00000 -0.31775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10679E+00 :EFG002: EFG = -8.45348 *10**21 V / m**2 V20 TOT/SRF= -7.32093 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22674 0.00000 0.00000 4.22674 0.00000 0.00000 0.00000 4.22674 0.00000 0.00000 4.22674 0.00000 0.00000 0.00000 -8.45348 0.00000 0.00000 -8.45348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.988 0.000 0.000 811.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399807E-03 :DEN : DENSITY INTEGRALS = -12809.034948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48946 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22315 -0.48946 -0.73369 v5,v5c,v5x 0.12994 0.64136 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71250 -0.70152 v5,v5c,v5x 0.01098 0.71250 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290717 -3.5290717 -3.5218430 -3.5218430 -3.5204278 :EIG00006: -3.5188275 -2.2575156 -2.2574903 -2.2562765 -2.2561873 :EIG00011: -2.2560296 -2.2560296 -2.2557852 -2.2557852 -2.2546779 :EIG00016: -2.2546359 -0.4890963 -0.3860730 0.0059451 0.1520073 :EIG00021: 0.1873454 0.1873454 0.2045062 0.2762729 0.2762729 :EIG00026: 0.2853896 0.3167868 0.3708308 0.3892971 0.3892971 :EIG00031: 0.4144536 0.4577332 0.5912697 0.5912697 0.6901649 :EIG00036: 0.7932055 0.7966284 0.8607849 0.8607849 0.8678903 :EIG00041: 1.1334033 1.1475574 1.1559552 1.3369439 1.3369439 :EIG00046: 1.3716626 1.4052851 1.4335911 1.4335911 1.4612234 :EIG00051: 1.5464560 1.5464560 1.6408660 1.6982470 1.7050309 :EIG00056: 1.7050309 1.7076044 1.7298708 1.7629057 1.8655457 :EIG00061: 1.9272435 1.9272435 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155686 0.210336 2.00000000 :BAN00023: 23 0.181247 0.225059 2.00000000 :BAN00024: 24 0.209367 0.291175 2.00000000 :BAN00025: 25 0.238729 0.291175 2.00000000 :BAN00026: 26 0.239333 0.322068 2.00000000 :BAN00027: 27 0.264564 0.329234 2.00000000 :BAN00028: 28 0.273011 0.370840 1.96180247 :BAN00029: 29 0.314206 0.400321 1.89281273 :BAN00030: 30 0.315145 0.413580 1.81846690 :BAN00031: 31 0.345821 0.471225 0.21152776 :BAN00032: 32 0.346387 0.484627 0.11539014 :BAN00033: 33 0.420361 0.591270 0.00000000 :BAN00034: 34 0.420479 0.591270 0.00000000 :BAN00035: 35 0.678222 0.857371 0.00000000 :BAN00036: 36 0.679558 0.877180 0.00000000 :BAN00037: 37 0.699299 0.914547 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2590 0.0328 2.1657 4.3544 0.0000 1.3619 1.1880 1.2992 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.596589 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7420 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.511795 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091670114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421104159 Ry :2S 001: 2S -59.345792223 Ry :2PP001: 2P* -51.047883208 Ry :2P 001: 2P -50.130472028 Ry :3S 001: 3S -6.017378650 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.003 0.000 0.000 -860.003 :1S 002: 1S -2322.268007215 Ry :2S 002: 2S -355.324261357 Ry :2PP002: 2P* -332.849406490 Ry :2P 002: 2P -312.674467075 Ry :3S 002: 3S -70.068519467 Ry :3PP002: 3P* -60.830660137 Ry :3P 002: 3P -57.070352376 Ry :3DD002: 3D* -40.782218976 Ry :3D 002: 3D -39.995936602 Ry :4S 002: 4S -11.267938517 Ry :4PP002: 4P* -8.094177501 Ry :4P 002: 4P -7.380740425 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858196 0.000000 14883.099378 14888.957574 :RTO002: 2 114.711521 0.000000 226135.405871 226250.117391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002134 :DIS : CHARGE DISTANCE ( 0.0005586 for atom 1 spin 1) 0.0003860 :BIG check (qbig,qrms,qtot) 0.186D-03 0.299D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0001426 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003223 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.9720 Expected 0.0090 Next 0.0106 All 0.9716 :INFO : Bounds 0.747D-01 0.200D+00 0.941D+01 0.747D-01 :DIRM : MEMORY 8/8 RESCALE 4.201 RED 0.972 PRED 0.009 NEXT 0.011 :INFO : DMIXM and Projections 0.747D-01 0.106D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.278D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.145D-02 ANGLE= 18.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4072764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262333 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.015 0.000 0.000 -48.015 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.015 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.015000000 partial forces ------- FeTe.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.32579 *10**21 V / m**2 V20 TOT/SRF= -0.28214 0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 0.16289 0.00000 0.00000 0.16289 0.00000 0.00000 0.00000 -0.32579 0.00000 0.00000 -0.32579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10680E+00 :EFG002: EFG = -8.45668 *10**21 V / m**2 V20 TOT/SRF= -7.32370 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22834 0.00000 0.00000 4.22834 0.00000 0.00000 0.00000 4.22834 0.00000 0.00000 4.22834 0.00000 0.00000 0.00000 -8.45668 0.00000 0.00000 -8.45668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.989 0.000 0.000 811.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398908E-03 :DEN : DENSITY INTEGRALS = -12809.035631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48949 0.64136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22318 -0.48949 -0.73369 v5,v5c,v5x 0.12995 0.64136 -0.51142 :VZERY:v0,v0c,v0x -0.68539 0.00000 -0.68539 v5,v5c,v5x -0.68539 0.00000 -0.68539 :VZERX:v0,v0c,v0x 0.01098 0.71249 -0.70151 v5,v5c,v5x 0.01098 0.71249 -0.70151 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5290833 -3.5290833 -3.5218545 -3.5218545 -3.5203993 :EIG00006: -3.5187989 -2.2575098 -2.2574845 -2.2562710 -2.2561818 :EIG00011: -2.2560248 -2.2560248 -2.2557803 -2.2557803 -2.2546731 :EIG00016: -2.2546311 -0.4890951 -0.3860708 0.0059428 0.1519937 :EIG00021: 0.1873505 0.1873505 0.2044903 0.2762770 0.2762770 :EIG00026: 0.2854042 0.3168034 0.3708131 0.3893023 0.3893023 :EIG00031: 0.4144380 0.4577346 0.5912763 0.5912763 0.6901638 :EIG00036: 0.7932004 0.7966365 0.8607797 0.8607797 0.8678984 :EIG00041: 1.1334061 1.1475567 1.1559594 1.3369417 1.3369417 :EIG00046: 1.3716647 1.4052877 1.4335943 1.4335943 1.4612241 :EIG00051: 1.5464571 1.5464571 1.6408684 1.6982541 1.7050326 :EIG00056: 1.7050326 1.7076037 1.7298698 1.7629036 1.8655439 :EIG00061: 1.9272436 1.9272436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155681 0.210336 2.00000000 :BAN00023: 23 0.181251 0.225060 2.00000000 :BAN00024: 24 0.209371 0.291180 2.00000000 :BAN00025: 25 0.238724 0.291180 2.00000000 :BAN00026: 26 0.239334 0.322082 2.00000000 :BAN00027: 27 0.264556 0.329244 2.00000000 :BAN00028: 28 0.273013 0.370822 1.96178910 :BAN00029: 29 0.314207 0.400325 1.89299025 :BAN00030: 30 0.315140 0.413583 1.81843895 :BAN00031: 31 0.345830 0.471229 0.21140410 :BAN00032: 32 0.346395 0.484631 0.11537759 :BAN00033: 33 0.420366 0.591276 0.00000000 :BAN00034: 34 0.420484 0.591276 0.00000000 :BAN00035: 35 0.678225 0.857373 0.00000000 :BAN00036: 36 0.679562 0.877181 0.00000000 :BAN00037: 37 0.699297 0.914546 0.00000000 Energy to separate low and high energystates: -0.04406 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86505 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5201 6.2590 0.0328 2.1657 4.3544 0.0000 1.3618 1.1882 1.2993 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4410 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4579 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.585659 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7566 9.9766 0.0152 0.6057 1.1509 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4419 9.9222 -2.2560 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1500 1.7420 0.1773 0.0544 0.2600 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.512042 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091537164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421098315 Ry :2S 001: 2S -59.345784190 Ry :2PP001: 2P* -51.047875318 Ry :2P 001: 2P -50.130464128 Ry :3S 001: 3S -6.017376256 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.958 0.000 0.000 -859.958 :1S 002: 1S -2322.268002139 Ry :2S 002: 2S -355.324256198 Ry :2PP002: 2P* -332.849401370 Ry :2P 002: 2P -312.674461945 Ry :3S 002: 3S -70.068513913 Ry :3PP002: 3P* -60.830654597 Ry :3P 002: 3P -57.070346827 Ry :3DD002: 3D* -40.782213473 Ry :3D 002: 3D -39.995931095 Ry :4S 002: 4S -11.267933104 Ry :4PP002: 4P* -8.094172123 Ry :4P 002: 4P -7.380735071 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.858264 0.000000 14883.099289 14888.957553 :RTO002: 2 114.711504 0.000000 226135.405891 226250.117395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4072764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001975 :DIS : CHARGE DISTANCE ( 0.0005158 for atom 1 spin 1) 0.0003567 :BIG check (qbig,qrms,qtot) 0.172D-03 0.276D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37668 DISTAN 0.0001319 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002986 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.9256 Expected 0.0106 Next 0.0446 All 0.9263 :INFO : Bounds 0.806D-01 0.200D+00 0.224D+01 0.806D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 0.926 PRED 0.011 NEXT 0.045 :INFO : DMIXM and Projections 0.806D-01 0.446D-01 :DIRP : |BROYD|= 0.321D-02 |PRATT|= 0.308D-03 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.146D-02 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.969 0.000 0.000 -47.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.969000000 partial forces ------- FeTe.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.42814 *10**21 V / m**2 V20 TOT/SRF= -0.37078 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21407 0.00000 0.00000 0.21407 0.00000 0.00000 0.00000 0.21407 0.00000 0.00000 0.21407 0.00000 0.00000 0.00000 -0.42814 0.00000 0.00000 -0.42814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.49321 *10**21 V / m**2 V20 TOT/SRF= -7.35534 0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24661 0.00000 0.00000 4.24661 0.00000 0.00000 0.00000 4.24661 0.00000 0.00000 4.24661 0.00000 0.00000 0.00000 -8.49321 0.00000 0.00000 -8.49321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.927 0.000 0.000 811.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387747E-03 :DEN : DENSITY INTEGRALS = -12809.043725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48979 -0.73372 v5,v5c,v5x 0.13004 0.64146 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292307 -3.5292307 -3.5220015 -3.5220015 -3.5200433 :EIG00006: -3.5184423 -2.2574407 -2.2574154 -2.2562047 -2.2561155 :EIG00011: -2.2559667 -2.2559667 -2.2557222 -2.2557222 -2.2546148 :EIG00016: -2.2545728 -0.4890807 -0.3860434 0.0059139 0.1518209 :EIG00021: 0.1874133 0.1874133 0.2042881 0.2763277 0.2763277 :EIG00026: 0.2855856 0.3170103 0.3705883 0.3893656 0.3893656 :EIG00031: 0.4142403 0.4577517 0.5913579 0.5913579 0.6901494 :EIG00036: 0.7931353 0.7967365 0.8607148 0.8607148 0.8679977 :EIG00041: 1.1334407 1.1475475 1.1560115 1.3369134 1.3369134 :EIG00046: 1.3716908 1.4053186 1.4336333 1.4336333 1.4612310 :EIG00051: 1.5464703 1.5464703 1.6408985 1.6983425 1.7050528 :EIG00056: 1.7050528 1.7075931 1.7298559 1.7628763 1.8655210 :EIG00061: 1.9272426 1.9272426 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155625 0.210325 2.00000000 :BAN00023: 23 0.181302 0.225071 2.00000000 :BAN00024: 24 0.209412 0.291241 2.00000000 :BAN00025: 25 0.238564 0.291241 2.00000000 :BAN00026: 26 0.239347 0.322255 2.00000000 :BAN00027: 27 0.264455 0.329366 2.00000000 :BAN00028: 28 0.273048 0.370598 1.96163039 :BAN00029: 29 0.314219 0.400377 1.89522934 :BAN00030: 30 0.315072 0.413620 1.81808020 :BAN00031: 31 0.345934 0.471273 0.20984786 :BAN00032: 32 0.346499 0.484680 0.11521222 :BAN00033: 33 0.420427 0.591358 0.00000000 :BAN00034: 34 0.420546 0.591358 0.00000000 :BAN00035: 35 0.678261 0.857392 0.00000000 :BAN00036: 36 0.679601 0.877191 0.00000000 :BAN00037: 37 0.699273 0.914535 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4506 6.5201 6.2590 0.0328 2.1657 4.3545 0.0000 1.3609 1.1897 1.3001 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3705 0.1293 0.4580 0.1818 6.1992 0.3012 0.0265 0.2243 :VZZ001: EFG INSIDE SPHERE 1 = -0.448836 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7564 9.9766 0.0152 0.6057 1.1508 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1268 0.1499 1.7419 0.1773 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.514611 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089996991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7965773814 = 26.1636637802 sum_i Sigma_oo(i)*n(i)/2= 81.8485330097 *n/2= 81.8167546809 :EORB -0.73795251654 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421021159 Ry :2S 001: 2S -59.345685013 Ry :2PP001: 2P* -51.047777289 Ry :2P 001: 2P -50.130366024 Ry :3S 001: 3S -6.017348725 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.344 0.000 0.000 -859.344 :1S 002: 1S -2322.267943169 Ry :2S 002: 2S -355.324196559 Ry :2PP002: 2P* -332.849342158 Ry :2P 002: 2P -312.674402622 Ry :3S 002: 3S -70.068449306 Ry :3PP002: 3P* -60.830590166 Ry :3P 002: 3P -57.070282266 Ry :3DD002: 3D* -40.782149528 Ry :3D 002: 3D -39.995867090 Ry :4S 002: 4S -11.267868554 Ry :4PP002: 4P* -8.094107876 Ry :4P 002: 4P -7.380671019 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.859132 0.000000 14883.098219 14888.957352 :RTO002: 2 114.711370 0.000000 226135.406163 226250.117532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0000294 for atom 1 spin 1) 0.0000186 :BIG check (qbig,qrms,qtot) 0.981D-05 0.152D-04 0.186D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37710 DISTAN 0.0000126 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.0720 Expected 0.0446 Next 0.9943 All 0.0392 :INFO : Bounds 0.161D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 0.072 PRED 0.045 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.311D-04 |PRATT|= 0.336D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.869D-04 |PRATT|= 0.712D-04 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.417 0.000 0.000 -47.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.417000000 partial forces ------- FeTe.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.42927 *10**21 V / m**2 V20 TOT/SRF= -0.37176 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21463 0.00000 0.00000 0.21463 0.00000 0.00000 0.00000 0.21463 0.00000 0.00000 0.21463 0.00000 0.00000 0.00000 -0.42927 0.00000 0.00000 -0.42927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.49075 *10**21 V / m**2 V20 TOT/SRF= -7.35321 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24538 0.00000 0.00000 4.24538 0.00000 0.00000 0.00000 4.24538 0.00000 0.00000 4.24538 0.00000 0.00000 0.00000 -8.49075 0.00000 0.00000 -8.49075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.874 0.000 0.000 811.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387721E-03 :DEN : DENSITY INTEGRALS = -12809.043782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48979 -0.73372 v5,v5c,v5x 0.13004 0.64146 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292323 -3.5292323 -3.5220030 -3.5220030 -3.5200440 :EIG00006: -3.5184431 -2.2574401 -2.2574148 -2.2562042 -2.2561149 :EIG00011: -2.2559659 -2.2559659 -2.2557215 -2.2557215 -2.2546140 :EIG00016: -2.2545720 -0.4890803 -0.3860430 0.0059143 0.1518204 :EIG00021: 0.1874127 0.1874127 0.2042870 0.2763274 0.2763274 :EIG00026: 0.2855851 0.3170095 0.3705868 0.3893650 0.3893650 :EIG00031: 0.4142388 0.4577519 0.5913577 0.5913577 0.6901496 :EIG00036: 0.7931351 0.7967364 0.8607149 0.8607149 0.8679974 :EIG00041: 1.1334406 1.1475474 1.1560117 1.3369132 1.3369132 :EIG00046: 1.3716915 1.4053184 1.4336334 1.4336334 1.4612308 :EIG00051: 1.5464705 1.5464705 1.6408986 1.6983426 1.7050526 :EIG00056: 1.7050526 1.7075929 1.7298558 1.7628765 1.8655212 :EIG00061: 1.9272424 1.9272424 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155625 0.210325 2.00000000 :BAN00023: 23 0.181302 0.225070 2.00000000 :BAN00024: 24 0.209412 0.291240 2.00000000 :BAN00025: 25 0.238563 0.291240 2.00000000 :BAN00026: 26 0.239347 0.322254 2.00000000 :BAN00027: 27 0.264454 0.329366 2.00000000 :BAN00028: 28 0.273047 0.370596 1.96162926 :BAN00029: 29 0.314218 0.400376 1.89523517 :BAN00030: 30 0.315071 0.413619 1.81808000 :BAN00031: 31 0.345933 0.471273 0.20984512 :BAN00032: 32 0.346498 0.484679 0.11521045 :BAN00033: 33 0.420426 0.591358 0.00000000 :BAN00034: 34 0.420546 0.591358 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877191 0.00000000 :BAN00037: 37 0.699273 0.914535 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2612 0.0328 2.1655 4.3545 0.0000 1.3531 1.1895 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.229302 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7408 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.574925 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091662453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022024 Ry :2S 001: 2S -59.345687500 Ry :2PP001: 2P* -51.047779629 Ry :2P 001: 2P -50.130368377 Ry :3S 001: 3S -6.017350116 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.310 0.000 0.000 -859.310 :1S 002: 1S -2322.267940064 Ry :2S 002: 2S -355.324194135 Ry :2PP002: 2P* -332.849339595 Ry :2P 002: 2P -312.674400101 Ry :3S 002: 3S -70.068447962 Ry :3PP002: 3P* -60.830588778 Ry :3P 002: 3P -57.070280916 Ry :3DD002: 3D* -40.782148063 Ry :3D 002: 3D -39.995865639 Ry :4S 002: 4S -11.267867808 Ry :4PP002: 4P* -8.094107141 Ry :4P 002: 4P -7.380670297 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857491 0.000000 14883.098202 14888.955693 :RTO002: 2 114.703308 0.000000 226135.406028 226250.109336 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009738 :DIS : CHARGE DISTANCE ( 0.0014741 for atom 1 spin 1) 0.0012240 :BIG check (qbig,qrms,qtot) 0.491D-03 0.883D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004891 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 34.6708 Expected 0.9943 Next 0.0205 All 41.6030 :INFO : Bounds 0.503D-01 0.200D+00 0.488D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 34.671 PRED 0.994 NEXT 0.020 :INFO : DMIXM and Projections 0.503D-01 0.205D-01 :DIRP : |BROYD|= 0.286D-04 |PRATT|= 0.263D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.148D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.436 0.000 0.000 -47.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.436000000 partial forces ------- FeTe.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.42822 *10**21 V / m**2 V20 TOT/SRF= -0.37085 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21411 0.00000 0.00000 0.21411 0.00000 0.00000 0.00000 0.21411 0.00000 0.00000 0.21411 0.00000 0.00000 0.00000 -0.42822 0.00000 0.00000 -0.42822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.49156 *10**21 V / m**2 V20 TOT/SRF= -7.35391 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24578 0.00000 0.00000 4.24578 0.00000 0.00000 0.00000 4.24578 0.00000 0.00000 4.24578 0.00000 0.00000 0.00000 -8.49156 0.00000 0.00000 -8.49156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.884 0.000 0.000 811.884 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387807E-03 :DEN : DENSITY INTEGRALS = -12809.043796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48979 -0.73372 v5,v5c,v5x 0.13004 0.64146 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292287 -3.5292287 -3.5219995 -3.5219995 -3.5200434 :EIG00006: -3.5184424 -2.2574411 -2.2574158 -2.2562051 -2.2561159 :EIG00011: -2.2559670 -2.2559670 -2.2557225 -2.2557225 -2.2546151 :EIG00016: -2.2545731 -0.4890807 -0.3860435 0.0059144 0.1518225 :EIG00021: 0.1874137 0.1874137 0.2042901 0.2763280 0.2763280 :EIG00026: 0.2855857 0.3170104 0.3705905 0.3893660 0.3893660 :EIG00031: 0.4142424 0.4577516 0.5913578 0.5913578 0.6901496 :EIG00036: 0.7931360 0.7967362 0.8607153 0.8607153 0.8679971 :EIG00041: 1.1334407 1.1475475 1.1560113 1.3369136 1.3369136 :EIG00046: 1.3716907 1.4053182 1.4336330 1.4336330 1.4612308 :EIG00051: 1.5464704 1.5464704 1.6408983 1.6983420 1.7050526 :EIG00056: 1.7050526 1.7075933 1.7298562 1.7628766 1.8655213 :EIG00061: 1.9272427 1.9272427 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155626 0.210326 2.00000000 :BAN00023: 23 0.181302 0.225071 2.00000000 :BAN00024: 24 0.209412 0.291241 2.00000000 :BAN00025: 25 0.238566 0.291241 2.00000000 :BAN00026: 26 0.239348 0.322255 2.00000000 :BAN00027: 27 0.264456 0.329366 2.00000000 :BAN00028: 28 0.273048 0.370600 1.96163203 :BAN00029: 29 0.314220 0.400377 1.89521590 :BAN00030: 30 0.315074 0.413620 1.81808141 :BAN00031: 31 0.345935 0.471274 0.20985657 :BAN00032: 32 0.346500 0.484680 0.11521410 :BAN00033: 33 0.420428 0.591358 0.00000000 :BAN00034: 34 0.420547 0.591358 0.00000000 :BAN00035: 35 0.678261 0.857392 0.00000000 :BAN00036: 36 0.679601 0.877191 0.00000000 :BAN00037: 37 0.699273 0.914536 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2611 0.0328 2.1655 4.3545 0.0000 1.3531 1.1895 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.230066 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.574880 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091623738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421018745 Ry :2S 001: 2S -59.345683751 Ry :2PP001: 2P* -51.047775905 Ry :2P 001: 2P -50.130364651 Ry :3S 001: 3S -6.017347436 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.320 0.000 0.000 -859.320 :1S 002: 1S -2322.267942168 Ry :2S 002: 2S -355.324195929 Ry :2PP002: 2P* -332.849341450 Ry :2P 002: 2P -312.674401938 Ry :3S 002: 3S -70.068449303 Ry :3PP002: 3P* -60.830590138 Ry :3P 002: 3P -57.070282259 Ry :3DD002: 3D* -40.782149454 Ry :3D 002: 3D -39.995867024 Ry :4S 002: 4S -11.267868879 Ry :4PP002: 4P* -8.094108205 Ry :4P 002: 4P -7.380671355 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857482 0.000000 14883.098206 14888.955688 :RTO002: 2 114.703335 0.000000 226135.406080 226250.109415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009659 :DIS : CHARGE DISTANCE ( 0.0014603 for atom 1 spin 1) 0.0012131 :BIG check (qbig,qrms,qtot) 0.487D-03 0.875D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0001955 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004865 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9944 Expected 0.0205 Next 0.0202 All 0.9947 :INFO : Bounds 0.506D-01 0.200D+00 0.494D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.298 RED 0.994 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.506D-01 0.202D-01 :DIRP : |BROYD|= 0.174D-04 |PRATT|= 0.264D-03 ANGLE= 137.3 DEGREES :DIRB : |BROYD|= 0.642D-04 |PRATT|= 0.148D-02 ANGLE= 136.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.436 0.000 0.000 -47.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.436000000 partial forces ------- FeTe.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.42881 *10**21 V / m**2 V20 TOT/SRF= -0.37136 0.00934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21441 0.00000 0.00000 0.21441 0.00000 0.00000 0.00000 0.21441 0.00000 0.00000 0.21441 0.00000 0.00000 0.00000 -0.42881 0.00000 0.00000 -0.42881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.49087 *10**21 V / m**2 V20 TOT/SRF= -7.35331 0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24544 0.00000 0.00000 4.24544 0.00000 0.00000 0.00000 4.24544 0.00000 0.00000 4.24544 0.00000 0.00000 0.00000 -8.49087 0.00000 0.00000 -8.49087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.875 0.000 0.000 811.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387767E-03 :DEN : DENSITY INTEGRALS = -12809.043786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48979 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48979 -0.73372 v5,v5c,v5x 0.13004 0.64146 -0.51142 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292306 -3.5292306 -3.5220014 -3.5220014 -3.5200441 :EIG00006: -3.5184431 -2.2574406 -2.2574153 -2.2562046 -2.2561154 :EIG00011: -2.2559664 -2.2559664 -2.2557220 -2.2557220 -2.2546145 :EIG00016: -2.2545725 -0.4890804 -0.3860432 0.0059144 0.1518215 :EIG00021: 0.1874131 0.1874131 0.2042885 0.2763276 0.2763276 :EIG00026: 0.2855852 0.3170097 0.3705886 0.3893654 0.3893654 :EIG00031: 0.4142405 0.4577518 0.5913576 0.5913576 0.6901496 :EIG00036: 0.7931356 0.7967362 0.8607152 0.8607152 0.8679971 :EIG00041: 1.1334406 1.1475475 1.1560115 1.3369134 1.3369134 :EIG00046: 1.3716912 1.4053183 1.4336332 1.4336332 1.4612308 :EIG00051: 1.5464705 1.5464705 1.6408984 1.6983423 1.7050526 :EIG00056: 1.7050526 1.7075931 1.7298560 1.7628766 1.8655213 :EIG00061: 1.9272426 1.9272426 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155626 0.210326 2.00000000 :BAN00023: 23 0.181302 0.225071 2.00000000 :BAN00024: 24 0.209412 0.291241 2.00000000 :BAN00025: 25 0.238565 0.291241 2.00000000 :BAN00026: 26 0.239347 0.322254 2.00000000 :BAN00027: 27 0.264455 0.329366 2.00000000 :BAN00028: 28 0.273047 0.370598 1.96163057 :BAN00029: 29 0.314219 0.400377 1.89522473 :BAN00030: 30 0.315072 0.413619 1.81808099 :BAN00031: 31 0.345934 0.471273 0.20985157 :BAN00032: 32 0.346499 0.484680 0.11521213 :BAN00033: 33 0.420427 0.591358 0.00000000 :BAN00034: 34 0.420546 0.591358 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877191 0.00000000 :BAN00037: 37 0.699273 0.914536 0.00000000 Energy to separate low and high energystates: -0.04409 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2612 0.0328 2.1655 4.3545 0.0000 1.3531 1.1895 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.229758 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.574886 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091646648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421020439 Ry :2S 001: 2S -59.345685946 Ry :2PP001: 2P* -51.047778062 Ry :2P 001: 2P -50.130366811 Ry :3S 001: 3S -6.017348999 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.312 0.000 0.000 -859.312 :1S 002: 1S -2322.267940881 Ry :2S 002: 2S -355.324194866 Ry :2PP002: 2P* -332.849340342 Ry :2P 002: 2P -312.674400843 Ry :3S 002: 3S -70.068448570 Ry :3PP002: 3P* -60.830589392 Ry :3P 002: 3P -57.070281524 Ry :3DD002: 3D* -40.782148685 Ry :3D 002: 3D -39.995866259 Ry :4S 002: 4S -11.267868319 Ry :4PP002: 4P* -8.094107648 Ry :4P 002: 4P -7.380670801 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857486 0.000000 14883.098198 14888.955684 :RTO002: 2 114.703319 0.000000 226135.406040 226250.109359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009703 :DIS : CHARGE DISTANCE ( 0.0014685 for atom 1 spin 1) 0.0012194 :BIG check (qbig,qrms,qtot) 0.489D-03 0.880D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37709 DISTAN 0.0001962 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004882 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 1.0034 Expected 0.0202 Next 0.0143 All 1.0034 :INFO : Bounds 0.504D-01 0.200D+00 0.700D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.315 RED 1.003 PRED 0.020 NEXT 0.014 :INFO : DMIXM and Projections 0.504D-01 0.143D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.265D-03 ANGLE= 136.7 DEGREES :DIRB : |BROYD|= 0.664D-03 |PRATT|= 0.148D-02 ANGLE= 142.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.437 0.000 0.000 -47.437 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.437 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.437000000 partial forces ------- FeTe.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.43365 *10**21 V / m**2 V20 TOT/SRF= -0.37556 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21683 0.00000 0.00000 0.21683 0.00000 0.00000 0.00000 0.21683 0.00000 0.00000 0.21683 0.00000 0.00000 0.00000 -0.43365 0.00000 0.00000 -0.43365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.48236 *10**21 V / m**2 V20 TOT/SRF= -7.34594 0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24118 0.00000 0.00000 4.24118 0.00000 0.00000 0.00000 4.24118 0.00000 0.00000 4.24118 0.00000 0.00000 0.00000 -8.48236 0.00000 0.00000 -8.48236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.742 0.000 0.000 811.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432915E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387642E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387642E-03 :DEN : DENSITY INTEGRALS = -12809.043974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48978 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48978 -0.73373 v5,v5c,v5x 0.13004 0.64147 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292366 -3.5292366 -3.5220074 -3.5220074 -3.5200453 :EIG00006: -3.5184443 -2.2574389 -2.2574136 -2.2562030 -2.2561137 :EIG00011: -2.2559641 -2.2559641 -2.2557197 -2.2557197 -2.2546120 :EIG00016: -2.2545700 -0.4890788 -0.3860414 0.0059166 0.1518195 :EIG00021: 0.1874110 0.1874110 0.2042839 0.2763267 0.2763267 :EIG00026: 0.2855844 0.3170080 0.3705830 0.3893633 0.3893633 :EIG00031: 0.4142345 0.4577533 0.5913571 0.5913571 0.6901505 :EIG00036: 0.7931351 0.7967368 0.8607160 0.8607160 0.8679962 :EIG00041: 1.1334411 1.1475482 1.1560136 1.3369130 1.3369130 :EIG00046: 1.3716950 1.4053180 1.4336344 1.4336344 1.4612297 :EIG00051: 1.5464719 1.5464719 1.6408995 1.6983439 1.7050523 :EIG00056: 1.7050523 1.7075929 1.7298558 1.7628779 1.8655233 :EIG00061: 1.9272426 1.9272426 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155627 0.210326 2.00000000 :BAN00023: 23 0.181301 0.225070 2.00000000 :BAN00024: 24 0.209412 0.291239 2.00000000 :BAN00025: 25 0.238560 0.291239 2.00000000 :BAN00026: 26 0.239345 0.322252 2.00000000 :BAN00027: 27 0.264452 0.329365 2.00000000 :BAN00028: 28 0.273045 0.370592 1.96162656 :BAN00029: 29 0.314216 0.400375 1.89525520 :BAN00030: 30 0.315069 0.413618 1.81808390 :BAN00031: 31 0.345930 0.471272 0.20984082 :BAN00032: 32 0.346495 0.484679 0.11520631 :BAN00033: 33 0.420425 0.591357 0.00000000 :BAN00034: 34 0.420544 0.591357 0.00000000 :BAN00035: 35 0.678260 0.857394 0.00000000 :BAN00036: 36 0.679600 0.877192 0.00000000 :BAN00037: 37 0.699273 0.914535 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2612 0.0328 2.1655 4.3545 0.0000 1.3531 1.1895 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.228593 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7408 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.574493 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091690222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015642 Ry :2S 001: 2S -59.345689948 Ry :2PP001: 2P* -51.047781131 Ry :2P 001: 2P -50.130369962 Ry :3S 001: 3S -6.017353598 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.221 0.000 0.000 -859.221 :1S 002: 1S -2322.267932812 Ry :2S 002: 2S -355.324188894 Ry :2PP002: 2P* -332.849333953 Ry :2P 002: 2P -312.674394578 Ry :3S 002: 3S -70.068445622 Ry :3PP002: 3P* -60.830586324 Ry :3P 002: 3P -57.070278554 Ry :3DD002: 3D* -40.782145413 Ry :3D 002: 3D -39.995863026 Ry :4S 002: 4S -11.267866377 Ry :4PP002: 4P* -8.094105675 Ry :4P 002: 4P -7.380668816 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857503 0.000000 14883.097940 14888.955443 :RTO002: 2 114.703266 0.000000 226135.405593 226250.108859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009860 :DIS : CHARGE DISTANCE ( 0.0014986 for atom 1 spin 1) 0.0012423 :BIG check (qbig,qrms,qtot) 0.500D-03 0.897D-03 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37708 DISTAN 0.0002016 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0005000 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 1.0259 Expected 0.0143 Next 0.0135 All 1.0244 :INFO : Bounds 0.492D-01 0.200D+00 0.741D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.333 RED 1.026 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.492D-01 0.135D-01 :DIRP : |BROYD|= 0.514D-04 |PRATT|= 0.267D-03 ANGLE= 143.4 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.148D-02 ANGLE= 145.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.479 0.000 0.000 -47.479 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.479 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.479000000 partial forces ------- FeTe.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40826E+00 :EFG001: EFG = -0.43512 *10**21 V / m**2 V20 TOT/SRF= -0.37682 0.00935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21756 0.00000 0.00000 0.21756 0.00000 0.00000 0.00000 0.21756 0.00000 0.00000 0.21756 0.00000 0.00000 0.00000 -0.43512 0.00000 0.00000 -0.43512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10684E+00 :EFG002: EFG = -8.48007 *10**21 V / m**2 V20 TOT/SRF= -7.34396 0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24004 0.00000 0.00000 4.24004 0.00000 0.00000 0.00000 4.24004 0.00000 0.00000 4.24004 0.00000 0.00000 0.00000 -8.48007 0.00000 0.00000 -8.48007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.728 0.000 0.000 811.728 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387640E-03 :DEN : DENSITY INTEGRALS = -12809.044026 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48978 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22351 -0.48978 -0.73373 v5,v5c,v5x 0.13004 0.64147 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292390 -3.5292390 -3.5220098 -3.5220098 -3.5200455 :EIG00006: -3.5184445 -2.2574381 -2.2574128 -2.2562022 -2.2561130 :EIG00011: -2.2559633 -2.2559633 -2.2557189 -2.2557189 -2.2546112 :EIG00016: -2.2545691 -0.4890783 -0.3860409 0.0059170 0.1518182 :EIG00021: 0.1874102 0.1874102 0.2042816 0.2763264 0.2763264 :EIG00026: 0.2855842 0.3170076 0.3705806 0.3893626 0.3893626 :EIG00031: 0.4142320 0.4577537 0.5913571 0.5913571 0.6901507 :EIG00036: 0.7931347 0.7967372 0.8607160 0.8607160 0.8679963 :EIG00041: 1.1334413 1.1475484 1.1560143 1.3369127 1.3369127 :EIG00046: 1.3716962 1.4053181 1.4336350 1.4336350 1.4612294 :EIG00051: 1.5464723 1.5464723 1.6408999 1.6983446 1.7050523 :EIG00056: 1.7050523 1.7075928 1.7298557 1.7628781 1.8655237 :EIG00061: 1.9272426 1.9272426 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155627 0.210326 2.00000000 :BAN00023: 23 0.181301 0.225070 2.00000000 :BAN00024: 24 0.209412 0.291238 2.00000000 :BAN00025: 25 0.238558 0.291238 2.00000000 :BAN00026: 26 0.239344 0.322252 2.00000000 :BAN00027: 27 0.264450 0.329365 2.00000000 :BAN00028: 28 0.273044 0.370590 1.96162354 :BAN00029: 29 0.314215 0.400374 1.89526246 :BAN00030: 30 0.315067 0.413617 1.81808144 :BAN00031: 31 0.345929 0.471272 0.20983042 :BAN00032: 32 0.346494 0.484679 0.11520213 :BAN00033: 33 0.420424 0.591357 0.00000000 :BAN00034: 34 0.420543 0.591357 0.00000000 :BAN00035: 35 0.678260 0.857394 0.00000000 :BAN00036: 36 0.679600 0.877193 0.00000000 :BAN00037: 37 0.699273 0.914535 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2612 0.0328 2.1655 4.3545 0.0000 1.3531 1.1895 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.228028 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1499 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3968 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7408 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.574469 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091710208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421014089 Ry :2S 001: 2S -59.345690864 Ry :2PP001: 2P* -51.047781770 Ry :2P 001: 2P -50.130370626 Ry :3S 001: 3S -6.017355305 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.212 0.000 0.000 -859.212 :1S 002: 1S -2322.267930806 Ry :2S 002: 2S -355.324187342 Ry :2PP002: 2P* -332.849332312 Ry :2P 002: 2P -312.674392964 Ry :3S 002: 3S -70.068444690 Ry :3PP002: 3P* -60.830585368 Ry :3P 002: 3P -57.070277617 Ry :3DD002: 3D* -40.782144417 Ry :3D 002: 3D -39.995862038 Ry :4S 002: 4S -11.267865602 Ry :4PP002: 4P* -8.094104890 Ry :4P 002: 4P -7.380668026 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857514 0.000000 14883.097858 14888.955372 :RTO002: 2 114.703248 0.000000 226135.405487 226250.108735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009925 :DIS : CHARGE DISTANCE ( 0.0015096 for atom 1 spin 1) 0.0012510 :BIG check (qbig,qrms,qtot) 0.503D-03 0.903D-03 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37708 DISTAN 0.0002034 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0005041 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 1.0087 Expected 0.0135 Next 0.0139 All 1.0082 :INFO : Bounds 0.488D-01 0.200D+00 0.721D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 1.009 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.488D-01 0.139D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.269D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.771D-03 |PRATT|= 0.148D-02 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.484 0.000 0.000 -47.484 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.484 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.484000000 partial forces ------- FeTe.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.43050 *10**21 V / m**2 V20 TOT/SRF= -0.37282 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21525 0.00000 0.00000 0.21525 0.00000 0.00000 0.00000 0.21525 0.00000 0.00000 0.21525 0.00000 0.00000 0.00000 -0.43050 0.00000 0.00000 -0.43050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.48479 *10**21 V / m**2 V20 TOT/SRF= -7.34805 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24240 0.00000 0.00000 4.24240 0.00000 0.00000 0.00000 4.24240 0.00000 0.00000 4.24240 0.00000 0.00000 0.00000 -8.48479 0.00000 0.00000 -8.48479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.628 0.000 0.000 811.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387460E-03 :DEN : DENSITY INTEGRALS = -12809.043909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22350 -0.48977 -0.73372 v5,v5c,v5x 0.13003 0.64146 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292265 -3.5292265 -3.5219973 -3.5219973 -3.5200464 :EIG00006: -3.5184455 -2.2574427 -2.2574174 -2.2562067 -2.2561175 :EIG00011: -2.2559671 -2.2559671 -2.2557227 -2.2557227 -2.2546148 :EIG00016: -2.2545728 -0.4890797 -0.3860429 0.0059179 0.1518271 :EIG00021: 0.1874139 0.1874139 0.2042949 0.2763283 0.2763283 :EIG00026: 0.2855846 0.3170085 0.3705939 0.3893655 0.3893655 :EIG00031: 0.4142461 0.4577524 0.5913561 0.5913561 0.6901513 :EIG00036: 0.7931376 0.7967352 0.8607186 0.8607186 0.8679939 :EIG00041: 1.1334405 1.1475482 1.1560120 1.3369147 1.3369147 :EIG00046: 1.3716926 1.4053167 1.4336324 1.4336324 1.4612299 :EIG00051: 1.5464718 1.5464718 1.6408980 1.6983410 1.7050515 :EIG00056: 1.7050515 1.7075939 1.7298572 1.7628783 1.8655236 :EIG00061: 1.9272432 1.9272432 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155629 0.210328 2.00000000 :BAN00023: 23 0.181302 0.225070 2.00000000 :BAN00024: 24 0.209413 0.291241 2.00000000 :BAN00025: 25 0.238570 0.291241 2.00000000 :BAN00026: 26 0.239350 0.322254 2.00000000 :BAN00027: 27 0.264459 0.329365 2.00000000 :BAN00028: 28 0.273049 0.370603 1.96163438 :BAN00029: 29 0.314222 0.400377 1.89518826 :BAN00030: 30 0.315076 0.413620 1.81808257 :BAN00031: 31 0.345934 0.471273 0.20987976 :BAN00032: 32 0.346499 0.484680 0.11521504 :BAN00033: 33 0.420428 0.591356 0.00000000 :BAN00034: 34 0.420548 0.591356 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679600 0.877192 0.00000000 :BAN00037: 37 0.699275 0.914537 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2611 0.0328 2.1655 4.3544 0.0000 1.3531 1.1894 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.231513 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.573964 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091597379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421016864 Ry :2S 001: 2S -59.345688154 Ry :2PP001: 2P* -51.047779762 Ry :2P 001: 2P -50.130368555 Ry :3S 001: 3S -6.017347345 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.151 0.000 0.000 -859.151 :1S 002: 1S -2322.267934760 Ry :2S 002: 2S -355.324191053 Ry :2PP002: 2P* -332.849336057 Ry :2P 002: 2P -312.674396698 Ry :3S 002: 3S -70.068448354 Ry :3PP002: 3P* -60.830589032 Ry :3P 002: 3P -57.070281284 Ry :3DD002: 3D* -40.782148071 Ry :3D 002: 3D -39.995865692 Ry :4S 002: 4S -11.267869586 Ry :4PP002: 4P* -8.094108898 Ry :4P 002: 4P -7.380672054 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857449 0.000000 14883.098088 14888.955537 :RTO002: 2 114.703330 0.000000 226135.405604 226250.108934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009600 :DIS : CHARGE DISTANCE ( 0.0014618 for atom 1 spin 1) 0.0012109 :BIG check (qbig,qrms,qtot) 0.487D-03 0.874D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0001965 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004885 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.9675 Expected 0.0139 Next 0.0150 All 0.9690 :INFO : Bounds 0.504D-01 0.200D+00 0.668D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.370 RED 0.968 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.504D-01 0.150D-01 :DIRP : |BROYD|= 0.988D-04 |PRATT|= 0.269D-03 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.148D-02 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.523 0.000 0.000 -47.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.523000000 partial forces ------- FeTe.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.42764 *10**21 V / m**2 V20 TOT/SRF= -0.37035 0.00938 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21382 0.00000 0.00000 0.21382 0.00000 0.00000 0.00000 0.21382 0.00000 0.00000 0.21382 0.00000 0.00000 0.00000 -0.42764 0.00000 0.00000 -0.42764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.48747 *10**21 V / m**2 V20 TOT/SRF= -7.35037 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24374 0.00000 0.00000 4.24374 0.00000 0.00000 0.00000 4.24374 0.00000 0.00000 4.24374 0.00000 0.00000 0.00000 -8.48747 0.00000 0.00000 -8.48747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.603 0.000 0.000 811.603 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387330E-03 :DEN : DENSITY INTEGRALS = -12809.043839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22349 -0.48977 -0.73372 v5,v5c,v5x 0.13003 0.64146 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292183 -3.5292183 -3.5219891 -3.5219891 -3.5200473 :EIG00006: -3.5184463 -2.2574457 -2.2574204 -2.2562097 -2.2561205 :EIG00011: -2.2559696 -2.2559696 -2.2557252 -2.2557252 -2.2546172 :EIG00016: -2.2545752 -0.4890806 -0.3860442 0.0059186 0.1518329 :EIG00021: 0.1874161 0.1874161 0.2043034 0.2763294 0.2763294 :EIG00026: 0.2855848 0.3170088 0.3706027 0.3893672 0.3893672 :EIG00031: 0.4142554 0.4577518 0.5913555 0.5913555 0.6901515 :EIG00036: 0.7931395 0.7967339 0.8607203 0.8607203 0.8679923 :EIG00041: 1.1334400 1.1475483 1.1560108 1.3369159 1.3369159 :EIG00046: 1.3716906 1.4053159 1.4336310 1.4336310 1.4612300 :EIG00051: 1.5464716 1.5464716 1.6408968 1.6983387 1.7050510 :EIG00056: 1.7050510 1.7075944 1.7298582 1.7628784 1.8655237 :EIG00061: 1.9272438 1.9272438 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155631 0.210329 2.00000000 :BAN00023: 23 0.181302 0.225070 2.00000000 :BAN00024: 24 0.209413 0.291243 2.00000000 :BAN00025: 25 0.238577 0.291243 2.00000000 :BAN00026: 26 0.239354 0.322255 2.00000000 :BAN00027: 27 0.264465 0.329366 2.00000000 :BAN00028: 28 0.273052 0.370612 1.96164131 :BAN00029: 29 0.314226 0.400378 1.89513909 :BAN00030: 30 0.315082 0.413622 1.81808382 :BAN00031: 31 0.345938 0.471275 0.20991234 :BAN00032: 32 0.346503 0.484680 0.11522344 :BAN00033: 33 0.420431 0.591355 0.00000000 :BAN00034: 34 0.420550 0.591355 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877192 0.00000000 :BAN00037: 37 0.699276 0.914538 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2611 0.0328 2.1655 4.3544 0.0000 1.3531 1.1894 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.233860 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.573619 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091526930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421017179 Ry :2S 001: 2S -59.345685600 Ry :2PP001: 2P* -51.047777576 Ry :2P 001: 2P -50.130366336 Ry :3S 001: 3S -6.017342149 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.142 0.000 0.000 -859.142 :1S 002: 1S -2322.267937440 Ry :2S 002: 2S -355.324193622 Ry :2PP002: 2P* -332.849338639 Ry :2P 002: 2P -312.674399276 Ry :3S 002: 3S -70.068450923 Ry :3PP002: 3P* -60.830591601 Ry :3P 002: 3P -57.070283855 Ry :3DD002: 3D* -40.782150633 Ry :3D 002: 3D -39.995868254 Ry :4S 002: 4S -11.267872270 Ry :4PP002: 4P* -8.094111589 Ry :4P 002: 4P -7.380674750 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857412 0.000000 14883.098201 14888.955613 :RTO002: 2 114.703396 0.000000 226135.405657 226250.109053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009397 :DIS : CHARGE DISTANCE ( 0.0014312 for atom 1 spin 1) 0.0011855 :BIG check (qbig,qrms,qtot) 0.477D-03 0.856D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0001922 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004786 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9789 Expected 0.0150 Next 0.0152 All 0.9797 :INFO : Bounds 0.514D-01 0.200D+00 0.659D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.390 RED 0.979 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.514D-01 0.152D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.270D-03 ANGLE= 152.8 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.148D-02 ANGLE= 146.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257908 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.539 0.000 0.000 -47.539 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.539 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.539000000 partial forces ------- FeTe.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.42834 *10**21 V / m**2 V20 TOT/SRF= -0.37096 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21417 0.00000 0.00000 0.21417 0.00000 0.00000 0.00000 0.21417 0.00000 0.00000 0.21417 0.00000 0.00000 0.00000 -0.42834 0.00000 0.00000 -0.42834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.48678 *10**21 V / m**2 V20 TOT/SRF= -7.34977 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24339 0.00000 0.00000 4.24339 0.00000 0.00000 0.00000 4.24339 0.00000 0.00000 4.24339 0.00000 0.00000 0.00000 -8.48678 0.00000 0.00000 -8.48678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.612 0.000 0.000 811.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387358E-03 :DEN : DENSITY INTEGRALS = -12809.043856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22349 -0.48977 -0.73372 v5,v5c,v5x 0.13003 0.64146 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292203 -3.5292203 -3.5219910 -3.5219910 -3.5200471 :EIG00006: -3.5184462 -2.2574450 -2.2574197 -2.2562090 -2.2561198 :EIG00011: -2.2559690 -2.2559690 -2.2557246 -2.2557246 -2.2546166 :EIG00016: -2.2545746 -0.4890804 -0.3860439 0.0059185 0.1518315 :EIG00021: 0.1874155 0.1874155 0.2043014 0.2763291 0.2763291 :EIG00026: 0.2855847 0.3170087 0.3706006 0.3893668 0.3893668 :EIG00031: 0.4142532 0.4577519 0.5913556 0.5913556 0.6901515 :EIG00036: 0.7931390 0.7967342 0.8607199 0.8607199 0.8679926 :EIG00041: 1.1334401 1.1475483 1.1560111 1.3369156 1.3369156 :EIG00046: 1.3716911 1.4053161 1.4336313 1.4336313 1.4612300 :EIG00051: 1.5464716 1.5464716 1.6408971 1.6983393 1.7050511 :EIG00056: 1.7050511 1.7075942 1.7298580 1.7628783 1.8655237 :EIG00061: 1.9272437 1.9272437 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155631 0.210329 2.00000000 :BAN00023: 23 0.181302 0.225070 2.00000000 :BAN00024: 24 0.209413 0.291243 2.00000000 :BAN00025: 25 0.238576 0.291243 2.00000000 :BAN00026: 26 0.239353 0.322255 2.00000000 :BAN00027: 27 0.264463 0.329366 2.00000000 :BAN00028: 28 0.273052 0.370610 1.96163964 :BAN00029: 29 0.314225 0.400378 1.89515064 :BAN00030: 30 0.315080 0.413621 1.81808358 :BAN00031: 31 0.345937 0.471274 0.20990471 :BAN00032: 32 0.346502 0.484680 0.11522143 :BAN00033: 33 0.420430 0.591356 0.00000000 :BAN00034: 34 0.420550 0.591356 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877192 0.00000000 :BAN00037: 37 0.699276 0.914537 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2611 0.0328 2.1655 4.3544 0.0000 1.3531 1.1894 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.233316 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.573697 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091544278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421016980 Ry :2S 001: 2S -59.345686173 Ry :2PP001: 2P* -51.047778051 Ry :2P 001: 2P -50.130366820 Ry :3S 001: 3S -6.017343402 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.147 0.000 0.000 -859.147 :1S 002: 1S -2322.267936779 Ry :2S 002: 2S -355.324193001 Ry :2PP002: 2P* -332.849338012 Ry :2P 002: 2P -312.674398651 Ry :3S 002: 3S -70.068450320 Ry :3PP002: 3P* -60.830590998 Ry :3P 002: 3P -57.070283251 Ry :3DD002: 3D* -40.782150030 Ry :3D 002: 3D -39.995867651 Ry :4S 002: 4S -11.267871640 Ry :4PP002: 4P* -8.094110956 Ry :4P 002: 4P -7.380674115 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857421 0.000000 14883.098173 14888.955594 :RTO002: 2 114.703381 0.000000 226135.405642 226250.109023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009446 :DIS : CHARGE DISTANCE ( 0.0014387 for atom 1 spin 1) 0.0011916 :BIG check (qbig,qrms,qtot) 0.480D-03 0.861D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0001932 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004810 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0052 Expected 0.0152 Next 0.0149 All 1.0050 :INFO : Bounds 0.511D-01 0.200D+00 0.672D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 1.005 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.511D-01 0.149D-01 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.271D-03 ANGLE= 149.1 DEGREES :DIRB : |BROYD|= 0.553D-04 |PRATT|= 0.148D-02 ANGLE= 149.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4070774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.535 0.000 0.000 -47.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.535000000 partial forces ------- FeTe.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40827E+00 :EFG001: EFG = -0.42874 *10**21 V / m**2 V20 TOT/SRF= -0.37130 0.00937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21437 0.00000 0.00000 0.21437 0.00000 0.00000 0.00000 0.21437 0.00000 0.00000 0.21437 0.00000 0.00000 0.00000 -0.42874 0.00000 0.00000 -0.42874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10683E+00 :EFG002: EFG = -8.48647 *10**21 V / m**2 V20 TOT/SRF= -7.34950 0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24324 0.00000 0.00000 4.24324 0.00000 0.00000 0.00000 4.24324 0.00000 0.00000 4.24324 0.00000 0.00000 0.00000 -8.48647 0.00000 0.00000 -8.48647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.584 0.000 0.000 811.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387367E-03 :DEN : DENSITY INTEGRALS = -12809.043873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48977 0.64146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22349 -0.48977 -0.73372 v5,v5c,v5x 0.13003 0.64146 -0.51143 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01095 0.71243 -0.70148 v5,v5c,v5x 0.01095 0.71243 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5292212 -3.5292212 -3.5219920 -3.5219920 -3.5200466 :EIG00006: -3.5184456 -2.2574446 -2.2574193 -2.2562086 -2.2561194 :EIG00011: -2.2559687 -2.2559687 -2.2557242 -2.2557242 -2.2546163 :EIG00016: -2.2545743 -0.4890802 -0.3860436 0.0059184 0.1518309 :EIG00021: 0.1874155 0.1874155 0.2043004 0.2763291 0.2763291 :EIG00026: 0.2855849 0.3170090 0.3705995 0.3893667 0.3893667 :EIG00031: 0.4142521 0.4577519 0.5913557 0.5913557 0.6901515 :EIG00036: 0.7931389 0.7967344 0.8607197 0.8607197 0.8679930 :EIG00041: 1.1334402 1.1475482 1.1560112 1.3369156 1.3369156 :EIG00046: 1.3716912 1.4053161 1.4336314 1.4336314 1.4612301 :EIG00051: 1.5464716 1.5464716 1.6408972 1.6983395 1.7050512 :EIG00056: 1.7050512 1.7075943 1.7298578 1.7628784 1.8655237 :EIG00061: 1.9272436 1.9272436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155631 0.210329 2.00000000 :BAN00023: 23 0.181302 0.225070 2.00000000 :BAN00024: 24 0.209413 0.291243 2.00000000 :BAN00025: 25 0.238575 0.291243 2.00000000 :BAN00026: 26 0.239353 0.322255 2.00000000 :BAN00027: 27 0.264463 0.329366 2.00000000 :BAN00028: 28 0.273051 0.370609 1.96163890 :BAN00029: 29 0.314224 0.400378 1.89515776 :BAN00030: 30 0.315080 0.413621 1.81808293 :BAN00031: 31 0.345937 0.471274 0.20989999 :BAN00032: 32 0.346502 0.484680 0.11522042 :BAN00033: 33 0.420430 0.591356 0.00000000 :BAN00034: 34 0.420549 0.591356 0.00000000 :BAN00035: 35 0.678261 0.857393 0.00000000 :BAN00036: 36 0.679601 0.877192 0.00000000 :BAN00037: 37 0.699276 0.914537 0.00000000 Energy to separate low and high energystates: -0.04408 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4505 6.5200 6.2611 0.0328 2.1655 4.3544 0.0000 1.3531 1.1894 1.3032 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0801 -0.4409 6.0621 -3.4876 0.0598 -0.4569 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1289 0.4578 0.1818 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.232916 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7554 9.9766 0.0152 0.6055 1.1500 0.0000 1.9959 1.9936 1.9943 3.9929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1501 -0.3969 0.0146 -0.4419 9.9222 -2.2559 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1267 0.1493 1.7409 0.1771 0.0544 0.2599 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.573730 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091546810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421017459 Ry :2S 001: 2S -59.345686741 Ry :2PP001: 2P* -51.047778612 Ry :2P 001: 2P -50.130367381 Ry :3S 001: 3S -6.017343882 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.125 0.000 0.000 -859.125 :1S 002: 1S -2322.267936253 Ry :2S 002: 2S -355.324192520 Ry :2PP002: 2P* -332.849337523 Ry :2P 002: 2P -312.674398164 Ry :3S 002: 3S -70.068449898 Ry :3PP002: 3P* -60.830590573 Ry :3P 002: 3P -57.070282829 Ry :3DD002: 3D* -40.782149602 Ry :3D 002: 3D -39.995867224 Ry :4S 002: 4S -11.267871265 Ry :4PP002: 4P* -8.094110584 Ry :4P 002: 4P -7.380673745 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.857423 0.000000 14883.098146 14888.955569 :RTO002: 2 114.703366 0.000000 226135.405621 226250.108987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4070774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009465 :DIS : CHARGE DISTANCE ( 0.0014413 for atom 1 spin 1) 0.0011939 :BIG check (qbig,qrms,qtot) 0.480D-03 0.862D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37707 DISTAN 0.0001937 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0004821 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 1.0025 Expected 0.0149 Next 0.0683 All 1.0023 :INFO : Bounds 0.510D-01 0.200D+00 0.146D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.867 RED 1.003 PRED 0.015 NEXT 0.068 :INFO : DMIXM and Projections 0.510D-01 0.683D-01 :DIRP : |BROYD|= 0.536D-02 |PRATT|= 0.299D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.234D-01 |PRATT|= 0.149D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.541 0.000 0.000 -47.541 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.541000000 partial forces ------- FeTe.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29015 *10**21 V / m**2 V20 TOT/SRF= -0.25128 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14507 0.00000 0.00000 0.14507 0.00000 0.00000 0.00000 0.14507 0.00000 0.00000 0.14507 0.00000 0.00000 0.00000 -0.29015 0.00000 0.00000 -0.29015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.61811 *10**21 V / m**2 V20 TOT/SRF= -7.46350 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30905 0.00000 0.00000 4.30905 0.00000 0.00000 0.00000 4.30905 0.00000 0.00000 4.30905 0.00000 0.00000 0.00000 -8.61811 0.00000 0.00000 -8.61811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.186 0.000 0.000 812.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381688E-03 :DEN : DENSITY INTEGRALS = -12809.040157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22306 -0.48952 -0.73355 v5,v5c,v5x 0.12989 0.64129 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288345 -3.5288345 -3.5216039 -3.5216039 -3.5200951 :EIG00006: -3.5184942 -2.2575884 -2.2575631 -2.2563499 -2.2562606 :EIG00011: -2.2560888 -2.2560888 -2.2558445 -2.2558445 -2.2547332 :EIG00016: -2.2546912 -0.4891268 -0.3861109 0.0059475 0.1520939 :EIG00021: 0.1875098 0.1875098 0.2046960 0.2763762 0.2763762 :EIG00026: 0.2855857 0.3170167 0.3710087 0.3894467 0.3894467 :EIG00031: 0.4146881 0.4577278 0.5913288 0.5913288 0.6901578 :EIG00036: 0.7932230 0.7966737 0.8607964 0.8607964 0.8679126 :EIG00041: 1.1334192 1.1475541 1.1559582 1.3369640 1.3369640 :EIG00046: 1.3716031 1.4052852 1.4335692 1.4335692 1.4612313 :EIG00051: 1.5464641 1.5464641 1.6408467 1.6982383 1.7050293 :EIG00056: 1.7050293 1.7076109 1.7299110 1.7628741 1.8655206 :EIG00061: 1.9272716 1.9272716 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155706 0.210393 2.00000000 :BAN00023: 23 0.181323 0.225076 2.00000000 :BAN00024: 24 0.209432 0.291326 2.00000000 :BAN00025: 25 0.238922 0.291326 2.00000000 :BAN00026: 26 0.239524 0.322307 2.00000000 :BAN00027: 27 0.264721 0.329375 2.00000000 :BAN00028: 28 0.273199 0.371018 1.96197087 :BAN00029: 29 0.314414 0.400451 1.89282727 :BAN00030: 30 0.315341 0.413693 1.81815168 :BAN00031: 31 0.346092 0.471326 0.21143310 :BAN00032: 32 0.346656 0.484713 0.11561709 :BAN00033: 33 0.420559 0.591329 0.00000000 :BAN00034: 34 0.420676 0.591329 0.00000000 :BAN00035: 35 0.678280 0.857382 0.00000000 :BAN00036: 36 0.679616 0.877191 0.00000000 :BAN00037: 37 0.699347 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2596 0.0328 2.1655 4.3544 0.0000 1.3537 1.1879 1.3022 2.4157 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1290 0.4578 0.1819 6.1999 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.345539 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6057 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1494 1.7417 0.1772 0.0544 0.2601 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.559027 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088447372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.7815455126 = 26.1603556404 sum_i Sigma_oo(i)*n(i)/2= 81.8279787489 *n/2= 81.7602050619 :EORB -0.731849519292 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421003975 Ry :2S 001: 2S -59.345541279 Ry :2PP001: 2P* -51.047649525 Ry :2P 001: 2P -50.130236832 Ry :3S 001: 3S -6.017100173 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.980 0.000 0.000 -859.980 :1S 002: 1S -2322.268084005 Ry :2S 002: 2S -355.324330438 Ry :2PP002: 2P* -332.849477032 Ry :2P 002: 2P -312.674537182 Ry :3S 002: 3S -70.068579986 Ry :3PP002: 3P* -60.830720963 Ry :3P 002: 3P -57.070413002 Ry :3DD002: 3D* -40.782280254 Ry :3D 002: 3D -39.995997785 Ry :4S 002: 4S -11.268000878 Ry :4PP002: 4P* -8.094240282 Ry :4P 002: 4P -7.380803498 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855808 0.000000 14883.103583 14888.959391 :RTO002: 2 114.706867 0.000000 226135.409092 226250.115959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0001215 for atom 1 spin 1) 0.0000760 :BIG check (qbig,qrms,qtot) 0.405D-04 0.627D-04 0.760D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0000378 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000258 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.1430 Expected 0.0683 Next 0.9919 All 0.0630 :INFO : Bounds 0.102D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 0.143 PRED 0.068 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.906D-04 |PRATT|= 0.102D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.185D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.794 0.000 0.000 -47.794 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.794 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.794000000 partial forces ------- FeTe.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29377 *10**21 V / m**2 V20 TOT/SRF= -0.25441 0.00982 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14689 0.00000 0.00000 0.14689 0.00000 0.00000 0.00000 0.14689 0.00000 0.00000 0.14689 0.00000 0.00000 0.00000 -0.29377 0.00000 0.00000 -0.29377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.60810 *10**21 V / m**2 V20 TOT/SRF= -7.45484 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30405 0.00000 0.00000 4.30405 0.00000 0.00000 0.00000 4.30405 0.00000 0.00000 4.30405 0.00000 0.00000 0.00000 -8.60810 0.00000 0.00000 -8.60810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.396 0.000 0.000 812.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381753E-03 :DEN : DENSITY INTEGRALS = -12809.040066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22307 -0.48952 -0.73355 v5,v5c,v5x 0.12990 0.64130 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288370 -3.5288370 -3.5216063 -3.5216063 -3.5200984 :EIG00006: -3.5184975 -2.2575878 -2.2575625 -2.2563493 -2.2562601 :EIG00011: -2.2560890 -2.2560890 -2.2558447 -2.2558447 -2.2547337 :EIG00016: -2.2546917 -0.4891266 -0.3861105 0.0059471 0.1520907 :EIG00021: 0.1875070 0.1875070 0.2046922 0.2763747 0.2763747 :EIG00026: 0.2855833 0.3170132 0.3710054 0.3894449 0.3894449 :EIG00031: 0.4146851 0.4577295 0.5913296 0.5913296 0.6901568 :EIG00036: 0.7932221 0.7966737 0.8607955 0.8607955 0.8679120 :EIG00041: 1.1334190 1.1475550 1.1559604 1.3369620 1.3369620 :EIG00046: 1.3716062 1.4052871 1.4335715 1.4335715 1.4612302 :EIG00051: 1.5464652 1.5464652 1.6408483 1.6982403 1.7050297 :EIG00056: 1.7050297 1.7076084 1.7299116 1.7628731 1.8655198 :EIG00061: 1.9272720 1.9272720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155705 0.210393 2.00000000 :BAN00023: 23 0.181322 0.225076 2.00000000 :BAN00024: 24 0.209433 0.291324 2.00000000 :BAN00025: 25 0.238918 0.291324 2.00000000 :BAN00026: 26 0.239521 0.322304 2.00000000 :BAN00027: 27 0.264717 0.329374 2.00000000 :BAN00028: 28 0.273195 0.371015 1.96196722 :BAN00029: 29 0.314411 0.400449 1.89283680 :BAN00030: 30 0.315337 0.413691 1.81815591 :BAN00031: 31 0.346088 0.471325 0.21142550 :BAN00032: 32 0.346653 0.484713 0.11561458 :BAN00033: 33 0.420557 0.591330 0.00000000 :BAN00034: 34 0.420674 0.591330 0.00000000 :BAN00035: 35 0.678280 0.857383 0.00000000 :BAN00036: 36 0.679616 0.877191 0.00000000 :BAN00037: 37 0.699347 0.914577 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1948 1.2998 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.191924 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7418 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.518257 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089717940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420994837 Ry :2S 001: 2S -59.345538977 Ry :2PP001: 2P* -51.047646411 Ry :2P 001: 2P -50.130233791 Ry :3S 001: 3S -6.017102670 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.148 0.000 0.000 -860.148 :1S 002: 1S -2322.268084637 Ry :2S 002: 2S -355.324331656 Ry :2PP002: 2P* -332.849478138 Ry :2P 002: 2P -312.674538321 Ry :3S 002: 3S -70.068581700 Ry :3PP002: 3P* -60.830722664 Ry :3P 002: 3P -57.070414700 Ry :3DD002: 3D* -40.782281939 Ry :3D 002: 3D -39.995999473 Ry :4S 002: 4S -11.268001422 Ry :4PP002: 4P* -8.094240710 Ry :4P 002: 4P -7.380803838 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856244 0.000000 14883.103149 14888.959393 :RTO002: 2 114.706082 0.000000 226135.408857 226250.114939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000392 :DIS : CHARGE DISTANCE ( 0.0007048 for atom 1 spin 1) 0.0003720 :BIG check (qbig,qrms,qtot) 0.235D-03 0.353D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37687 DISTAN 0.0001426 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004058 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 11.4458 Expected 0.9919 Next 0.0736 All 13.2875 :INFO : Bounds 0.504D-01 0.200D+00 0.136D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 11.446 PRED 0.992 NEXT 0.074 :INFO : DMIXM and Projections 0.504D-01 0.736D-01 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.193D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.123D-02 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715268 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.752 0.000 0.000 -47.752 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.752 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.752000000 partial forces ------- FeTe.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40841E+00 :EFG001: EFG = -0.29241 *10**21 V / m**2 V20 TOT/SRF= -0.25323 0.00983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14621 0.00000 0.00000 0.14621 0.00000 0.00000 0.00000 0.14621 0.00000 0.00000 0.14621 0.00000 0.00000 0.00000 -0.29241 0.00000 0.00000 -0.29241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.61230 *10**21 V / m**2 V20 TOT/SRF= -7.45847 0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30615 0.00000 0.00000 4.30615 0.00000 0.00000 0.00000 4.30615 0.00000 0.00000 4.30615 0.00000 0.00000 0.00000 -8.61230 0.00000 0.00000 -8.61230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.265 0.000 0.000 812.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381750E-03 :DEN : DENSITY INTEGRALS = -12809.040132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48952 0.64129 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22307 -0.48952 -0.73355 v5,v5c,v5x 0.12989 0.64129 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288362 -3.5288362 -3.5216056 -3.5216056 -3.5200964 :EIG00006: -3.5184955 -2.2575879 -2.2575626 -2.2563494 -2.2562602 :EIG00011: -2.2560888 -2.2560888 -2.2558444 -2.2558444 -2.2547333 :EIG00016: -2.2546913 -0.4891265 -0.3861105 0.0059474 0.1520921 :EIG00021: 0.1875084 0.1875084 0.2046936 0.2763755 0.2763755 :EIG00026: 0.2855847 0.3170152 0.3710066 0.3894457 0.3894457 :EIG00031: 0.4146860 0.4577287 0.5913293 0.5913293 0.6901574 :EIG00036: 0.7932226 0.7966739 0.8607959 0.8607959 0.8679125 :EIG00041: 1.1334192 1.1475546 1.1559595 1.3369631 1.3369631 :EIG00046: 1.3716048 1.4052861 1.4335704 1.4335704 1.4612307 :EIG00051: 1.5464647 1.5464647 1.6408476 1.6982395 1.7050295 :EIG00056: 1.7050295 1.7076098 1.7299112 1.7628738 1.8655204 :EIG00061: 1.9272718 1.9272718 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155706 0.210393 2.00000000 :BAN00023: 23 0.181323 0.225076 2.00000000 :BAN00024: 24 0.209432 0.291325 2.00000000 :BAN00025: 25 0.238920 0.291325 2.00000000 :BAN00026: 26 0.239523 0.322306 2.00000000 :BAN00027: 27 0.264719 0.329375 2.00000000 :BAN00028: 28 0.273197 0.371016 1.96196818 :BAN00029: 29 0.314412 0.400450 1.89283258 :BAN00030: 30 0.315339 0.413692 1.81815256 :BAN00031: 31 0.346090 0.471326 0.21142586 :BAN00032: 32 0.346654 0.484713 0.11561457 :BAN00033: 33 0.420558 0.591329 0.00000000 :BAN00034: 34 0.420675 0.591329 0.00000000 :BAN00035: 35 0.678280 0.857382 0.00000000 :BAN00036: 36 0.679616 0.877191 0.00000000 :BAN00037: 37 0.699347 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1948 1.2998 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.191585 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7418 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.518112 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089675632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420998580 Ry :2S 001: 2S -59.345540031 Ry :2PP001: 2P* -51.047647787 Ry :2P 001: 2P -50.130235138 Ry :3S 001: 3S -6.017101631 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.044 0.000 0.000 -860.044 :1S 002: 1S -2322.268083988 Ry :2S 002: 2S -355.324330796 Ry :2PP002: 2P* -332.849477318 Ry :2P 002: 2P -312.674537490 Ry :3S 002: 3S -70.068580693 Ry :3PP002: 3P* -60.830721660 Ry :3P 002: 3P -57.070413700 Ry :3DD002: 3D* -40.782280937 Ry :3D 002: 3D -39.995998471 Ry :4S 002: 4S -11.268000990 Ry :4PP002: 4P* -8.094240331 Ry :4P 002: 4P -7.380803500 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856218 0.000000 14883.103334 14888.959552 :RTO002: 2 114.706032 0.000000 226135.408951 226250.114984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715268 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0006995 for atom 1 spin 1) 0.0003721 :BIG check (qbig,qrms,qtot) 0.233D-03 0.350D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37689 DISTAN 0.0001423 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004036 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9962 Expected 0.0736 Next 0.0663 All 0.9946 :INFO : Bounds 0.507D-01 0.200D+00 0.151D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.996 PRED 0.074 NEXT 0.066 :INFO : DMIXM and Projections 0.507D-01 0.663D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.194D-03 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.713D-03 |PRATT|= 0.123D-02 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.779 0.000 0.000 -47.779 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.779 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.779000000 partial forces ------- FeTe.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40839E+00 :EFG001: EFG = -0.29990 *10**21 V / m**2 V20 TOT/SRF= -0.25972 0.00981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14995 0.00000 0.00000 0.14995 0.00000 0.00000 0.00000 0.14995 0.00000 0.00000 0.14995 0.00000 0.00000 0.00000 -0.29990 0.00000 0.00000 -0.29990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.59285 *10**21 V / m**2 V20 TOT/SRF= -7.44162 0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29642 0.00000 0.00000 4.29642 0.00000 0.00000 0.00000 4.29642 0.00000 0.00000 4.29642 0.00000 0.00000 0.00000 -8.59285 0.00000 0.00000 -8.59285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.706 0.000 0.000 812.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381821E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381821E-03 :DEN : DENSITY INTEGRALS = -12809.040069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48954 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22308 -0.48954 -0.73354 v5,v5c,v5x 0.12991 0.64131 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288372 -3.5288372 -3.5216065 -3.5216065 -3.5200979 :EIG00006: -3.5184969 -2.2575876 -2.2575623 -2.2563492 -2.2562600 :EIG00011: -2.2560902 -2.2560902 -2.2558459 -2.2558459 -2.2547355 :EIG00016: -2.2546935 -0.4891266 -0.3861102 0.0059464 0.1520868 :EIG00021: 0.1875051 0.1875051 0.2046885 0.2763741 0.2763741 :EIG00026: 0.2855829 0.3170119 0.3710030 0.3894446 0.3894446 :EIG00031: 0.4146833 0.4577321 0.5913321 0.5913321 0.6901552 :EIG00036: 0.7932213 0.7966748 0.8607942 0.8607942 0.8679118 :EIG00041: 1.1334193 1.1475563 1.1559641 1.3369593 1.3369593 :EIG00046: 1.3716103 1.4052901 1.4335752 1.4335752 1.4612287 :EIG00051: 1.5464669 1.5464669 1.6408507 1.6982437 1.7050306 :EIG00056: 1.7050306 1.7076049 1.7299130 1.7628714 1.8655183 :EIG00061: 1.9272731 1.9272731 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155704 0.210394 2.00000000 :BAN00023: 23 0.181322 0.225076 2.00000000 :BAN00024: 24 0.209434 0.291322 2.00000000 :BAN00025: 25 0.238915 0.291322 2.00000000 :BAN00026: 26 0.239519 0.322302 2.00000000 :BAN00027: 27 0.264713 0.329375 2.00000000 :BAN00028: 28 0.273192 0.371012 1.96196388 :BAN00029: 29 0.314408 0.400448 1.89285219 :BAN00030: 30 0.315334 0.413690 1.81815939 :BAN00031: 31 0.346087 0.471326 0.21141056 :BAN00032: 32 0.346652 0.484714 0.11561398 :BAN00033: 33 0.420558 0.591332 0.00000000 :BAN00034: 34 0.420675 0.591332 0.00000000 :BAN00035: 35 0.678282 0.857384 0.00000000 :BAN00036: 36 0.679618 0.877192 0.00000000 :BAN00037: 37 0.699348 0.914576 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5199 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1948 1.2998 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.191651 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7417 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.518641 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089765782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420974253 Ry :2S 001: 2S -59.345528746 Ry :2PP001: 2P* -51.047634908 Ry :2P 001: 2P -50.130222402 Ry :3S 001: 3S -6.017102049 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.400 0.000 0.000 -860.400 :1S 002: 1S -2322.268087145 Ry :2S 002: 2S -355.324334869 Ry :2PP002: 2P* -332.849481215 Ry :2P 002: 2P -312.674541438 Ry :3S 002: 3S -70.068585416 Ry :3PP002: 3P* -60.830726370 Ry :3P 002: 3P -57.070418392 Ry :3DD002: 3D* -40.782285639 Ry :3D 002: 3D -39.996003173 Ry :4S 002: 4S -11.268003163 Ry :4PP002: 4P* -8.094242266 Ry :4P 002: 4P -7.380805253 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856323 0.000000 14883.102441 14888.958764 :RTO002: 2 114.706251 0.000000 226135.408517 226250.114769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0007398 for atom 1 spin 1) 0.0003841 :BIG check (qbig,qrms,qtot) 0.247D-03 0.370D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37680 DISTAN 0.0001428 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004127 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 1.0130 Expected 0.0663 Next 0.0387 All 1.0220 :INFO : Bounds 0.496D-01 0.200D+00 0.258D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.358 RED 1.013 PRED 0.066 NEXT 0.039 :INFO : DMIXM and Projections 0.496D-01 0.387D-01 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.192D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.691D-03 |PRATT|= 0.123D-02 ANGLE= 117.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069486 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.694 0.000 0.000 -47.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.694000000 partial forces ------- FeTe.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.31727 *10**21 V / m**2 V20 TOT/SRF= -0.27476 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15863 0.00000 0.00000 0.15863 0.00000 0.00000 0.00000 0.15863 0.00000 0.00000 0.15863 0.00000 0.00000 0.00000 -0.31727 0.00000 0.00000 -0.31727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.55800 *10**21 V / m**2 V20 TOT/SRF= -7.41144 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27900 0.00000 0.00000 4.27900 0.00000 0.00000 0.00000 4.27900 0.00000 0.00000 4.27900 0.00000 0.00000 0.00000 -8.55800 0.00000 0.00000 -8.55800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.907 0.000 0.000 812.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382115E-03 :DEN : DENSITY INTEGRALS = -12809.040618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48957 -0.73354 v5,v5c,v5x 0.12992 0.64134 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288337 -3.5288337 -3.5216028 -3.5216028 -3.5200770 :EIG00006: -3.5184761 -2.2575871 -2.2575618 -2.2563491 -2.2562599 :EIG00011: -2.2560933 -2.2560933 -2.2558489 -2.2558489 -2.2547397 :EIG00016: -2.2546977 -0.4891253 -0.3861081 0.0059456 0.1520804 :EIG00021: 0.1875090 0.1875090 0.2046826 0.2763784 0.2763784 :EIG00026: 0.2855937 0.3170230 0.3710003 0.3894502 0.3894502 :EIG00031: 0.4146816 0.4577360 0.5913407 0.5913407 0.6901539 :EIG00036: 0.7932218 0.7966819 0.8607912 0.8607912 0.8679155 :EIG00041: 1.1334222 1.1475589 1.1559726 1.3369558 1.3369558 :EIG00046: 1.3716174 1.4052958 1.4335822 1.4335822 1.4612272 :EIG00051: 1.5464705 1.5464705 1.6408561 1.6982526 1.7050327 :EIG00056: 1.7050327 1.7076011 1.7299159 1.7628697 1.8655169 :EIG00061: 1.9272760 1.9272760 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155702 0.210397 2.00000000 :BAN00023: 23 0.181326 0.225078 2.00000000 :BAN00024: 24 0.209439 0.291327 2.00000000 :BAN00025: 25 0.238911 0.291327 2.00000000 :BAN00026: 26 0.239522 0.322312 2.00000000 :BAN00027: 27 0.264710 0.329383 2.00000000 :BAN00028: 28 0.273195 0.371010 1.96195950 :BAN00029: 29 0.314411 0.400453 1.89292032 :BAN00030: 30 0.315335 0.413693 1.81815547 :BAN00031: 31 0.346096 0.471332 0.21134947 :BAN00032: 32 0.346660 0.484720 0.11561523 :BAN00033: 33 0.420566 0.591341 0.00000000 :BAN00034: 34 0.420683 0.591341 0.00000000 :BAN00035: 35 0.678287 0.857388 0.00000000 :BAN00036: 36 0.679623 0.877194 0.00000000 :BAN00037: 37 0.699351 0.914575 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1949 1.2998 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.186696 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7417 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519288 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089633972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420914836 Ry :2S 001: 2S -59.345493578 Ry :2PP001: 2P* -51.047596716 Ry :2P 001: 2P -50.130184483 Ry :3S 001: 3S -6.017091422 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.593 0.000 0.000 -860.593 :1S 002: 1S -2322.268092206 Ry :2S 002: 2S -355.324341455 Ry :2PP002: 2P* -332.849487503 Ry :2P 002: 2P -312.674547813 Ry :3S 002: 3S -70.068593243 Ry :3PP002: 3P* -60.830734170 Ry :3P 002: 3P -57.070426172 Ry :3DD002: 3D* -40.782293405 Ry :3D 002: 3D -39.996010943 Ry :4S 002: 4S -11.268007113 Ry :4PP002: 4P* -8.094245840 Ry :4P 002: 4P -7.380808543 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856460 0.000000 14883.100788 14888.957248 :RTO002: 2 114.706582 0.000000 226135.407708 226250.114290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0008448 for atom 1 spin 1) 0.0004343 :BIG check (qbig,qrms,qtot) 0.282D-03 0.423D-03 0.434D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37666 DISTAN 0.0001409 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004243 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 1.0079 Expected 0.0387 Next 0.0360 All 1.0272 :INFO : Bounds 0.483D-01 0.200D+00 0.278D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 1.008 PRED 0.039 NEXT 0.036 :INFO : DMIXM and Projections 0.483D-01 0.360D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.186D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.620D-04 |PRATT|= 0.123D-02 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.686 0.000 0.000 -47.686 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.686 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.686000000 partial forces ------- FeTe.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.31895 *10**21 V / m**2 V20 TOT/SRF= -0.27622 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15947 0.00000 0.00000 0.15947 0.00000 0.00000 0.00000 0.15947 0.00000 0.00000 0.15947 0.00000 0.00000 0.00000 -0.31895 0.00000 0.00000 -0.31895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.55515 *10**21 V / m**2 V20 TOT/SRF= -7.40898 0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27757 0.00000 0.00000 4.27757 0.00000 0.00000 0.00000 4.27757 0.00000 0.00000 4.27757 0.00000 0.00000 0.00000 -8.55515 0.00000 0.00000 -8.55515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.838 0.000 0.000 812.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382130E-03 :DEN : DENSITY INTEGRALS = -12809.040633 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64134 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48957 -0.73354 v5,v5c,v5x 0.12992 0.64134 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288336 -3.5288336 -3.5216028 -3.5216028 -3.5200746 :EIG00006: -3.5184736 -2.2575873 -2.2575621 -2.2563494 -2.2562601 :EIG00011: -2.2560938 -2.2560938 -2.2558494 -2.2558494 -2.2547403 :EIG00016: -2.2546983 -0.4891251 -0.3861079 0.0059456 0.1520802 :EIG00021: 0.1875099 0.1875099 0.2046824 0.2763791 0.2763791 :EIG00026: 0.2855951 0.3170247 0.3710000 0.3894510 0.3894510 :EIG00031: 0.4146813 0.4577358 0.5913413 0.5913413 0.6901542 :EIG00036: 0.7932219 0.7966826 0.8607911 0.8607911 0.8679162 :EIG00041: 1.1334224 1.1475589 1.1559730 1.3369560 1.3369560 :EIG00046: 1.3716175 1.4052959 1.4335823 1.4335823 1.4612274 :EIG00051: 1.5464706 1.5464706 1.6408564 1.6982531 1.7050328 :EIG00056: 1.7050328 1.7076013 1.7299159 1.7628699 1.8655169 :EIG00061: 1.9272762 1.9272762 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155702 0.210397 2.00000000 :BAN00023: 23 0.181327 0.225078 2.00000000 :BAN00024: 24 0.209439 0.291328 2.00000000 :BAN00025: 25 0.238911 0.291328 2.00000000 :BAN00026: 26 0.239523 0.322314 2.00000000 :BAN00027: 27 0.264710 0.329384 2.00000000 :BAN00028: 28 0.273196 0.371009 1.96195941 :BAN00029: 29 0.314412 0.400454 1.89292891 :BAN00030: 30 0.315336 0.413693 1.81815350 :BAN00031: 31 0.346097 0.471332 0.21134305 :BAN00032: 32 0.346662 0.484720 0.11561514 :BAN00033: 33 0.420567 0.591341 0.00000000 :BAN00034: 34 0.420684 0.591341 0.00000000 :BAN00035: 35 0.678287 0.857388 0.00000000 :BAN00036: 36 0.679624 0.877194 0.00000000 :BAN00037: 37 0.699351 0.914576 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1949 1.2998 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.186004 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7417 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519338 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089618681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420912520 Ry :2S 001: 2S -59.345492452 Ry :2PP001: 2P* -51.047595465 Ry :2P 001: 2P -50.130183244 Ry :3S 001: 3S -6.017090529 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.548 0.000 0.000 -860.548 :1S 002: 1S -2322.268092394 Ry :2S 002: 2S -355.324341778 Ry :2PP002: 2P* -332.849487795 Ry :2P 002: 2P -312.674548114 Ry :3S 002: 3S -70.068593794 Ry :3PP002: 3P* -60.830734713 Ry :3P 002: 3P -57.070426720 Ry :3DD002: 3D* -40.782293932 Ry :3D 002: 3D -39.996011472 Ry :4S 002: 4S -11.268007603 Ry :4PP002: 4P* -8.094246315 Ry :4P 002: 4P -7.380809007 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856459 0.000000 14883.100692 14888.957151 :RTO002: 2 114.706597 0.000000 226135.407626 226250.114223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0008484 for atom 1 spin 1) 0.0004369 :BIG check (qbig,qrms,qtot) 0.283D-03 0.424D-03 0.437D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37664 DISTAN 0.0001407 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004254 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 1.0006 Expected 0.0360 Next 0.0182 All 1.0024 :INFO : Bounds 0.482D-01 0.200D+00 0.548D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.428 RED 1.001 PRED 0.036 NEXT 0.018 :INFO : DMIXM and Projections 0.482D-01 0.182D-01 :DIRP : |BROYD|= 0.273D-03 |PRATT|= 0.187D-03 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.899D-03 |PRATT|= 0.123D-02 ANGLE= 138.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.710 0.000 0.000 -47.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.710000000 partial forces ------- FeTe.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.33377 *10**21 V / m**2 V20 TOT/SRF= -0.28906 0.00975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16689 0.00000 0.00000 0.16689 0.00000 0.00000 0.00000 0.16689 0.00000 0.00000 0.16689 0.00000 0.00000 0.00000 -0.33377 0.00000 0.00000 -0.33377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.52925 *10**21 V / m**2 V20 TOT/SRF= -7.38655 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26463 0.00000 0.00000 4.26463 0.00000 0.00000 0.00000 4.26463 0.00000 0.00000 4.26463 0.00000 0.00000 0.00000 -8.52925 0.00000 0.00000 -8.52925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.075 0.000 0.000 812.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382081E-03 :DEN : DENSITY INTEGRALS = -12809.040282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48958 -0.73354 v5,v5c,v5x 0.12991 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288371 -3.5288371 -3.5216063 -3.5216063 -3.5200591 :EIG00006: -3.5184581 -2.2575903 -2.2575650 -2.2563526 -2.2562633 :EIG00011: -2.2560990 -2.2560990 -2.2558547 -2.2558547 -2.2547464 :EIG00016: -2.2547044 -0.4891233 -0.3861058 0.0059451 0.1520774 :EIG00021: 0.1875167 0.1875167 0.2046801 0.2763842 0.2763842 :EIG00026: 0.2856033 0.3170352 0.3709945 0.3894557 0.3894557 :EIG00031: 0.4146766 0.4577325 0.5913438 0.5913438 0.6901574 :EIG00036: 0.7932223 0.7966868 0.8607908 0.8607908 0.8679214 :EIG00041: 1.1334227 1.1475578 1.1559752 1.3369591 1.3369591 :EIG00046: 1.3716160 1.4052955 1.4335823 1.4335823 1.4612311 :EIG00051: 1.5464700 1.5464700 1.6408584 1.6982559 1.7050336 :EIG00056: 1.7050336 1.7076030 1.7299147 1.7628723 1.8655165 :EIG00061: 1.9272773 1.9272773 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210396 2.00000000 :BAN00023: 23 0.181331 0.225081 2.00000000 :BAN00024: 24 0.209440 0.291334 2.00000000 :BAN00025: 25 0.238909 0.291334 2.00000000 :BAN00026: 26 0.239527 0.322324 2.00000000 :BAN00027: 27 0.264712 0.329388 2.00000000 :BAN00028: 28 0.273201 0.371004 1.96195776 :BAN00029: 29 0.314416 0.400458 1.89300822 :BAN00030: 30 0.315337 0.413698 1.81813267 :BAN00031: 31 0.346105 0.471334 0.21129029 :BAN00032: 32 0.346669 0.484722 0.11561105 :BAN00033: 33 0.420570 0.591344 0.00000000 :BAN00034: 34 0.420687 0.591344 0.00000000 :BAN00035: 35 0.678290 0.857388 0.00000000 :BAN00036: 36 0.679626 0.877195 0.00000000 :BAN00037: 37 0.699351 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1950 1.2998 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.180567 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7417 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519908 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089602662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420914656 Ry :2S 001: 2S -59.345500037 Ry :2PP001: 2P* -51.047602750 Ry :2P 001: 2P -50.130190552 Ry :3S 001: 3S -6.017088154 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.059 0.000 0.000 -860.059 :1S 002: 1S -2322.268092413 Ry :2S 002: 2S -355.324343157 Ry :2PP002: 2P* -332.849488845 Ry :2P 002: 2P -312.674549259 Ry :3S 002: 3S -70.068598045 Ry :3PP002: 3P* -60.830738859 Ry :3P 002: 3P -57.070430953 Ry :3DD002: 3D* -40.782297848 Ry :3D 002: 3D -39.996015426 Ry :4S 002: 4S -11.268012662 Ry :4PP002: 4P* -8.094251324 Ry :4P 002: 4P -7.380813991 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856406 0.000000 14883.100077 14888.956483 :RTO002: 2 114.706700 0.000000 226135.406769 226250.113469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0008390 for atom 1 spin 1) 0.0004453 :BIG check (qbig,qrms,qtot) 0.280D-03 0.420D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0001412 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004393 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0181 Expected 0.0182 Next 0.0176 All 1.0320 :INFO : Bounds 0.467D-01 0.200D+00 0.570D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.470 RED 1.018 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.467D-01 0.176D-01 :DIRP : |BROYD|= 0.120D-04 |PRATT|= 0.183D-03 ANGLE= 136.1 DEGREES :DIRB : |BROYD|= 0.754D-04 |PRATT|= 0.123D-02 ANGLE= 161.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.984 0.000 0.000 -47.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.984000000 partial forces ------- FeTe.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.33429 *10**21 V / m**2 V20 TOT/SRF= -0.28950 0.00975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16714 0.00000 0.00000 0.16714 0.00000 0.00000 0.00000 0.16714 0.00000 0.00000 0.16714 0.00000 0.00000 0.00000 -0.33429 0.00000 0.00000 -0.33429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.52874 *10**21 V / m**2 V20 TOT/SRF= -7.38611 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26437 0.00000 0.00000 4.26437 0.00000 0.00000 0.00000 4.26437 0.00000 0.00000 4.26437 0.00000 0.00000 0.00000 -8.52874 0.00000 0.00000 -8.52874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.102 0.000 0.000 812.102 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382045E-03 :DEN : DENSITY INTEGRALS = -12809.040329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48958 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22312 -0.48958 -0.73354 v5,v5c,v5x 0.12991 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288374 -3.5288374 -3.5216065 -3.5216065 -3.5200581 :EIG00006: -3.5184571 -2.2575900 -2.2575648 -2.2563524 -2.2562631 :EIG00011: -2.2560989 -2.2560989 -2.2558545 -2.2558545 -2.2547463 :EIG00016: -2.2547043 -0.4891233 -0.3861058 0.0059450 0.1520770 :EIG00021: 0.1875169 0.1875169 0.2046797 0.2763844 0.2763844 :EIG00026: 0.2856038 0.3170358 0.3709940 0.3894560 0.3894560 :EIG00031: 0.4146762 0.4577326 0.5913441 0.5913441 0.6901574 :EIG00036: 0.7932221 0.7966871 0.8607906 0.8607906 0.8679216 :EIG00041: 1.1334228 1.1475578 1.1559754 1.3369590 1.3369590 :EIG00046: 1.3716161 1.4052957 1.4335824 1.4335824 1.4612312 :EIG00051: 1.5464700 1.5464700 1.6408586 1.6982562 1.7050337 :EIG00056: 1.7050337 1.7076029 1.7299147 1.7628722 1.8655164 :EIG00061: 1.9272773 1.9272773 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210396 2.00000000 :BAN00023: 23 0.181332 0.225081 2.00000000 :BAN00024: 24 0.209440 0.291335 2.00000000 :BAN00025: 25 0.238909 0.291335 2.00000000 :BAN00026: 26 0.239527 0.322324 2.00000000 :BAN00027: 27 0.264711 0.329389 2.00000000 :BAN00028: 28 0.273201 0.371003 1.96195739 :BAN00029: 29 0.314416 0.400458 1.89301426 :BAN00030: 30 0.315337 0.413698 1.81813149 :BAN00031: 31 0.346105 0.471334 0.21128609 :BAN00032: 32 0.346670 0.484722 0.11561077 :BAN00033: 33 0.420570 0.591344 0.00000000 :BAN00034: 34 0.420687 0.591344 0.00000000 :BAN00035: 35 0.678290 0.857388 0.00000000 :BAN00036: 36 0.679626 0.877195 0.00000000 :BAN00037: 37 0.699351 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1950 1.2998 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.180212 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7417 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519917 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -83.089596117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420914451 Ry :2S 001: 2S -59.345499724 Ry :2PP001: 2P* -51.047602449 Ry :2P 001: 2P -50.130190250 Ry :3S 001: 3S -6.017087936 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.082 0.000 0.000 -860.082 :1S 002: 1S -2322.268091768 Ry :2S 002: 2S -355.324342543 Ry :2PP002: 2P* -332.849488221 Ry :2P 002: 2P -312.674548638 Ry :3S 002: 3S -70.068597566 Ry :3PP002: 3P* -60.830738374 Ry :3P 002: 3P -57.070430475 Ry :3DD002: 3D* -40.782297350 Ry :3D 002: 3D -39.996014930 Ry :4S 002: 4S -11.268012413 Ry :4PP002: 4P* -8.094251089 Ry :4P 002: 4P -7.380813768 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856409 0.000000 14883.100058 14888.956466 :RTO002: 2 114.706706 0.000000 226135.406726 226250.113432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0008417 for atom 1 spin 1) 0.0004470 :BIG check (qbig,qrms,qtot) 0.281D-03 0.422D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37651 DISTAN 0.0001416 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004408 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0030 Expected 0.0176 Next 0.0178 All 1.0033 :INFO : Bounds 0.465D-01 0.200D+00 0.563D+01 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 1.003 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.465D-01 0.178D-01 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.185D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.123D-02 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.980 0.000 0.000 -47.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.980000000 partial forces ------- FeTe.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.33354 *10**21 V / m**2 V20 TOT/SRF= -0.28886 0.00975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16677 0.00000 0.00000 0.16677 0.00000 0.00000 0.00000 0.16677 0.00000 0.00000 0.16677 0.00000 0.00000 0.00000 -0.33354 0.00000 0.00000 -0.33354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.52871 *10**21 V / m**2 V20 TOT/SRF= -7.38608 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26436 0.00000 0.00000 4.26436 0.00000 0.00000 0.00000 4.26436 0.00000 0.00000 4.26436 0.00000 0.00000 0.00000 -8.52871 0.00000 0.00000 -8.52871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.990 0.000 0.000 811.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382166E-03 :DEN : DENSITY INTEGRALS = -12809.040175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48957 -0.73354 v5,v5c,v5x 0.12991 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288368 -3.5288368 -3.5216060 -3.5216060 -3.5200605 :EIG00006: -3.5184595 -2.2575908 -2.2575655 -2.2563531 -2.2562639 :EIG00011: -2.2560996 -2.2560996 -2.2558553 -2.2558553 -2.2547470 :EIG00016: -2.2547050 -0.4891232 -0.3861057 0.0059453 0.1520782 :EIG00021: 0.1875165 0.1875165 0.2046808 0.2763841 0.2763841 :EIG00026: 0.2856027 0.3170345 0.3709953 0.3894554 0.3894554 :EIG00031: 0.4146771 0.4577322 0.5913434 0.5913434 0.6901577 :EIG00036: 0.7932227 0.7966866 0.8607911 0.8607911 0.8679211 :EIG00041: 1.1334226 1.1475577 1.1559750 1.3369594 1.3369594 :EIG00046: 1.3716158 1.4052952 1.4335821 1.4335821 1.4612312 :EIG00051: 1.5464699 1.5464699 1.6408582 1.6982556 1.7050335 :EIG00056: 1.7050335 1.7076033 1.7299146 1.7628725 1.8655168 :EIG00061: 1.9272772 1.9272772 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210396 2.00000000 :BAN00023: 23 0.181331 0.225081 2.00000000 :BAN00024: 24 0.209440 0.291334 2.00000000 :BAN00025: 25 0.238910 0.291334 2.00000000 :BAN00026: 26 0.239527 0.322323 2.00000000 :BAN00027: 27 0.264712 0.329388 2.00000000 :BAN00028: 28 0.273201 0.371005 1.96195842 :BAN00029: 29 0.314416 0.400458 1.89299933 :BAN00030: 30 0.315337 0.413698 1.81813432 :BAN00031: 31 0.346105 0.471334 0.21129648 :BAN00032: 32 0.346669 0.484721 0.11561146 :BAN00033: 33 0.420570 0.591343 0.00000000 :BAN00034: 34 0.420687 0.591343 0.00000000 :BAN00035: 35 0.678289 0.857388 0.00000000 :BAN00036: 36 0.679625 0.877194 0.00000000 :BAN00037: 37 0.699351 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2594 0.0328 2.1655 4.3544 0.0000 1.3557 1.1950 1.2998 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.181056 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7418 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519928 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089616201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420914685 Ry :2S 001: 2S -59.345500810 Ry :2PP001: 2P* -51.047603453 Ry :2P 001: 2P -50.130191261 Ry :3S 001: 3S -6.017088468 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.994 0.000 0.000 -859.994 :1S 002: 1S -2322.268093669 Ry :2S 002: 2S -355.324344444 Ry :2PP002: 2P* -332.849490129 Ry :2P 002: 2P -312.674550544 Ry :3S 002: 3S -70.068599231 Ry :3PP002: 3P* -60.830740049 Ry :3P 002: 3P -57.070432136 Ry :3DD002: 3D* -40.782299053 Ry :3D 002: 3D -39.996016628 Ry :4S 002: 4S -11.268013409 Ry :4PP002: 4P* -8.094252035 Ry :4P 002: 4P -7.380814674 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856400 0.000000 14883.100070 14888.956470 :RTO002: 2 114.706694 0.000000 226135.406808 226250.113502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0008341 for atom 1 spin 1) 0.0004427 :BIG check (qbig,qrms,qtot) 0.278D-03 0.418D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0001404 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004369 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.9914 Expected 0.0178 Next 0.0182 All 0.9912 :INFO : Bounds 0.469D-01 0.200D+00 0.550D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.556 RED 0.991 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.469D-01 0.182D-01 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.187D-03 ANGLE= 141.4 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.123D-02 ANGLE= 146.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069864 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.004 0.000 0.000 -48.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.004 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.004000000 partial forces ------- FeTe.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40838E+00 :EFG001: EFG = -0.33321 *10**21 V / m**2 V20 TOT/SRF= -0.28856 0.00975 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16660 0.00000 0.00000 0.16660 0.00000 0.00000 0.00000 0.16660 0.00000 0.00000 0.16660 0.00000 0.00000 0.00000 -0.33321 0.00000 0.00000 -0.33321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.52956 *10**21 V / m**2 V20 TOT/SRF= -7.38681 0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26478 0.00000 0.00000 4.26478 0.00000 0.00000 0.00000 4.26478 0.00000 0.00000 4.26478 0.00000 0.00000 0.00000 -8.52956 0.00000 0.00000 -8.52956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.987 0.000 0.000 811.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382101E-03 :DEN : DENSITY INTEGRALS = -12809.040183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48957 0.64133 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22311 -0.48957 -0.73354 v5,v5c,v5x 0.12991 0.64133 -0.51141 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01098 0.71246 -0.70148 v5,v5c,v5x 0.01098 0.71246 -0.70148 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288357 -3.5288357 -3.5216049 -3.5216049 -3.5200598 :EIG00006: -3.5184588 -2.2575912 -2.2575660 -2.2563535 -2.2562643 :EIG00011: -2.2560999 -2.2560999 -2.2558556 -2.2558556 -2.2547473 :EIG00016: -2.2547053 -0.4891234 -0.3861060 0.0059453 0.1520789 :EIG00021: 0.1875172 0.1875172 0.2046820 0.2763845 0.2763845 :EIG00026: 0.2856031 0.3170351 0.3709963 0.3894559 0.3894559 :EIG00031: 0.4146783 0.4577320 0.5913434 0.5913434 0.6901577 :EIG00036: 0.7932228 0.7966865 0.8607913 0.8607913 0.8679211 :EIG00041: 1.1334226 1.1475577 1.1559747 1.3369596 1.3369596 :EIG00046: 1.3716153 1.4052951 1.4335817 1.4335817 1.4612313 :EIG00051: 1.5464698 1.5464698 1.6408580 1.6982553 1.7050335 :EIG00056: 1.7050335 1.7076035 1.7299148 1.7628725 1.8655167 :EIG00061: 1.9272773 1.9272773 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155701 0.210396 2.00000000 :BAN00023: 23 0.181331 0.225081 2.00000000 :BAN00024: 24 0.209440 0.291335 2.00000000 :BAN00025: 25 0.238911 0.291335 2.00000000 :BAN00026: 26 0.239527 0.322324 2.00000000 :BAN00027: 27 0.264713 0.329388 2.00000000 :BAN00028: 28 0.273202 0.371006 1.96195946 :BAN00029: 29 0.314417 0.400458 1.89299615 :BAN00030: 30 0.315338 0.413698 1.81813312 :BAN00031: 31 0.346106 0.471334 0.21129869 :BAN00032: 32 0.346670 0.484721 0.11561258 :BAN00033: 33 0.420570 0.591343 0.00000000 :BAN00034: 34 0.420687 0.591343 0.00000000 :BAN00035: 35 0.678289 0.857388 0.00000000 :BAN00036: 36 0.679626 0.877194 0.00000000 :BAN00037: 37 0.699351 0.914578 0.00000000 Energy to separate low and high energystates: -0.04405 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86523 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5200 6.2593 0.0328 2.1655 4.3544 0.0000 1.3557 1.1950 1.2998 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0598 -0.4570 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4579 0.1817 6.1996 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.181138 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1502 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1266 0.1497 1.7418 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.519866 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.089599333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420915863 Ry :2S 001: 2S -59.345500810 Ry :2PP001: 2P* -51.047603601 Ry :2P 001: 2P -50.130191395 Ry :3S 001: 3S -6.017087506 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.994 0.000 0.000 -859.994 :1S 002: 1S -2322.268093714 Ry :2S 002: 2S -355.324344431 Ry :2PP002: 2P* -332.849490123 Ry :2P 002: 2P -312.674550536 Ry :3S 002: 3S -70.068599249 Ry :3PP002: 3P* -60.830740066 Ry :3P 002: 3P -57.070432156 Ry :3DD002: 3D* -40.782299062 Ry :3D 002: 3D -39.996016638 Ry :4S 002: 4S -11.268013671 Ry :4PP002: 4P* -8.094252317 Ry :4P 002: 4P -7.380814971 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.856392 0.000000 14883.100114 14888.956506 :RTO002: 2 114.706704 0.000000 226135.406799 226250.113503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069864 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000558 :DIS : CHARGE DISTANCE ( 0.0008366 for atom 1 spin 1) 0.0004462 :BIG check (qbig,qrms,qtot) 0.279D-03 0.419D-03 0.446D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0001410 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004389 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 1.0048 Expected 0.0182 Next 0.1310 All 1.0048 :INFO : Bounds 0.467D-01 0.200D+00 0.764D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 5.348 RED 1.005 PRED 0.018 NEXT 0.131 :INFO : DMIXM and Projections 0.467D-01 0.131D+00 :DIRP : |BROYD|= 0.405D-02 |PRATT|= 0.219D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.223D-01 |PRATT|= 0.123D-02 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.007 0.000 0.000 -48.007 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.007 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.007000000 partial forces ------- FeTe.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.24707 *10**21 V / m**2 V20 TOT/SRF= -0.21397 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12353 0.00000 0.00000 0.12353 0.00000 0.00000 0.00000 0.12353 0.00000 0.00000 0.12353 0.00000 0.00000 0.00000 -0.24707 0.00000 0.00000 -0.24707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.53875 *10**21 V / m**2 V20 TOT/SRF= -7.39477 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26937 0.00000 0.00000 4.26937 0.00000 0.00000 0.00000 4.26937 0.00000 0.00000 4.26937 0.00000 0.00000 0.00000 -8.53875 0.00000 0.00000 -8.53875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.101 0.000 0.000 802.101 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395393E-03 :DEN : DENSITY INTEGRALS = -12809.025583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22283 -0.48914 -0.73369 v5,v5c,v5x 0.12980 0.64120 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288045 -3.5288045 -3.5215748 -3.5215748 -3.5203489 :EIG00006: -3.5187485 -2.2576523 -2.2576270 -2.2564130 -2.2563239 :EIG00011: -2.2561563 -2.2561563 -2.2559119 -2.2559119 -2.2548018 :EIG00016: -2.2547598 -0.4891126 -0.3861005 0.0059735 0.1521963 :EIG00021: 0.1874526 0.1874526 0.2047745 0.2763374 0.2763374 :EIG00026: 0.2854583 0.3168752 0.3711094 0.3893794 0.3893794 :EIG00031: 0.4147436 0.4576970 0.5912653 0.5912653 0.6901827 :EIG00036: 0.7932712 0.7966247 0.8608360 0.8608360 0.8678649 :EIG00041: 1.1333992 1.1475545 1.1559322 1.3369929 1.3369929 :EIG00046: 1.3715893 1.4052512 1.4335439 1.4335439 1.4612289 :EIG00051: 1.5464516 1.5464516 1.6408187 1.6981961 1.7050119 :EIG00056: 1.7050119 1.7076434 1.7299011 1.7629069 1.8655586 :EIG00061: 1.9272604 1.9272604 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155746 0.210385 2.00000000 :BAN00023: 23 0.181288 0.225080 2.00000000 :BAN00024: 24 0.209390 0.291274 2.00000000 :BAN00025: 25 0.238893 0.291274 2.00000000 :BAN00026: 26 0.239491 0.322179 2.00000000 :BAN00027: 27 0.264762 0.329279 2.00000000 :BAN00028: 28 0.273157 0.371119 1.96205057 :BAN00029: 29 0.314388 0.400397 1.89145893 :BAN00030: 30 0.315359 0.413656 1.81845138 :BAN00031: 31 0.345978 0.471279 0.21238494 :BAN00032: 32 0.346543 0.484666 0.11565596 :BAN00033: 33 0.420492 0.591265 0.00000000 :BAN00034: 34 0.420608 0.591265 0.00000000 :BAN00035: 35 0.678234 0.857365 0.00000000 :BAN00036: 36 0.679568 0.877183 0.00000000 :BAN00037: 37 0.699349 0.914588 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46512 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4504 6.5198 6.2597 0.0328 2.1655 4.3543 0.0000 1.3562 1.1938 1.2994 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3704 0.1292 0.4578 0.1817 6.2000 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.273109 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7563 9.9766 0.0152 0.6056 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1045 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1497 1.7418 0.1772 0.0544 0.2600 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.521701 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092058418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8125614323 = 26.1645895668 sum_i Sigma_oo(i)*n(i)/2= 81.8546915831 *n/2= 81.7481203935 :EORB -0.72551384914 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420987140 Ry :2S 001: 2S -59.345651587 Ry :2PP001: 2P* -51.047746911 Ry :2P 001: 2P -50.130335347 Ry :3S 001: 3S -6.017173698 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.044 0.000 0.000 -852.044 :1S 002: 1S -2322.268246641 Ry :2S 002: 2S -355.324499068 Ry :2PP002: 2P* -332.849645152 Ry :2P 002: 2P -312.674705465 Ry :3S 002: 3S -70.068735032 Ry :3PP002: 3P* -60.830876697 Ry :3P 002: 3P -57.070567564 Ry :3DD002: 3D* -40.782437940 Ry :3D 002: 3D -39.996155129 Ry :4S 002: 4S -11.268092366 Ry :4PP002: 4P* -8.094326623 Ry :4P 002: 4P -7.380885826 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.855619 0.000000 14883.101913 14888.957532 :RTO002: 2 114.704902 0.000000 226135.414748 226250.119650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000773 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002571 :DIS : CHARGE DISTANCE ( 0.0002571 for atom 2 spin 1) 0.0001672 :BIG check (qbig,qrms,qtot) 0.857D-04 0.134D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37697 DISTAN 0.0000571 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000447 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.2950 Expected 0.1310 Next 0.9956 All 0.1188 :INFO : Bounds 0.934D-01 0.200D+00 0.100D+00 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 4.680 RED 0.295 PRED 0.131 NEXT 0.996 :INFO : DMIXM and Projections 0.934D-01 0.996D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.155D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.292D-03 ANGLE= 14.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714913 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.252398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.943 0.000 0.000 -49.943 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.943 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.943000000 partial forces ------- FeTe.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25074 *10**21 V / m**2 V20 TOT/SRF= -0.21715 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12537 0.00000 0.00000 0.12537 0.00000 0.00000 0.00000 0.12537 0.00000 0.00000 0.12537 0.00000 0.00000 0.00000 -0.25074 0.00000 0.00000 -0.25074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.52818 *10**21 V / m**2 V20 TOT/SRF= -7.38562 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26409 0.00000 0.00000 4.26409 0.00000 0.00000 0.00000 4.26409 0.00000 0.00000 4.26409 0.00000 0.00000 0.00000 -8.52818 0.00000 0.00000 -8.52818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.461 0.000 0.000 803.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395807E-03 :DEN : DENSITY INTEGRALS = -12809.027752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48915 -0.73369 v5,v5c,v5x 0.12981 0.64121 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288032 -3.5288032 -3.5215735 -3.5215735 -3.5203485 :EIG00006: -3.5187481 -2.2576410 -2.2576157 -2.2564018 -2.2563127 :EIG00011: -2.2561459 -2.2561459 -2.2559015 -2.2559015 -2.2547916 :EIG00016: -2.2547496 -0.4891123 -0.3861001 0.0059744 0.1521950 :EIG00021: 0.1874515 0.1874515 0.2047734 0.2763371 0.2763371 :EIG00026: 0.2854591 0.3168751 0.3711097 0.3893799 0.3893799 :EIG00031: 0.4147441 0.4577016 0.5912680 0.5912680 0.6901820 :EIG00036: 0.7932708 0.7966261 0.8608363 0.8608363 0.8678646 :EIG00041: 1.1334006 1.1475568 1.1559359 1.3369911 1.3369911 :EIG00046: 1.3715950 1.4052541 1.4335472 1.4335472 1.4612278 :EIG00051: 1.5464539 1.5464539 1.6408214 1.6981993 1.7050129 :EIG00056: 1.7050129 1.7076412 1.7299027 1.7629068 1.8655588 :EIG00061: 1.9272621 1.9272621 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155747 0.210388 2.00000000 :BAN00023: 23 0.181288 0.225080 2.00000000 :BAN00024: 24 0.209393 0.291273 2.00000000 :BAN00025: 25 0.238892 0.291273 2.00000000 :BAN00026: 26 0.239491 0.322178 2.00000000 :BAN00027: 27 0.264761 0.329281 2.00000000 :BAN00028: 28 0.273156 0.371119 1.96204839 :BAN00029: 29 0.314388 0.400397 1.89146546 :BAN00030: 30 0.315358 0.413655 1.81845814 :BAN00031: 31 0.345978 0.471281 0.21238222 :BAN00032: 32 0.346543 0.484668 0.11565721 :BAN00033: 33 0.420494 0.591268 0.00000000 :BAN00034: 34 0.420610 0.591268 0.00000000 :BAN00035: 35 0.678236 0.857367 0.00000000 :BAN00036: 36 0.679570 0.877185 0.00000000 :BAN00037: 37 0.699351 0.914588 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3001 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.359080 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7412 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.491043 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093685186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420982377 Ry :2S 001: 2S -59.345646194 Ry :2PP001: 2P* -51.047741490 Ry :2P 001: 2P -50.130329929 Ry :3S 001: 3S -6.017172306 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.108 0.000 0.000 -853.108 :1S 002: 1S -2322.268211858 Ry :2S 002: 2S -355.324466466 Ry :2PP002: 2P* -332.849611992 Ry :2P 002: 2P -312.674672467 Ry :3S 002: 3S -70.068709234 Ry :3PP002: 3P* -60.830850606 Ry :3P 002: 3P -57.070541809 Ry :3DD002: 3D* -40.782411223 Ry :3D 002: 3D -39.996128525 Ry :4S 002: 4S -11.268078102 Ry :4PP002: 4P* -8.094313086 Ry :4P 002: 4P -7.380872880 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854848 0.000000 14883.101589 14888.956436 :RTO002: 2 114.701034 0.000000 226135.413115 226250.114149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714913 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007268 :DIS : CHARGE DISTANCE ( 0.0008361 for atom 1 spin 1) 0.0007815 :BIG check (qbig,qrms,qtot) 0.279D-03 0.554D-03 0.781D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37694 DISTAN 0.0001022 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001972 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 3.3642 Expected 0.9956 Next 0.2575 All 3.8719 :INFO : Bounds 0.467D-01 0.200D+00 0.388D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.584 RED 3.364 PRED 0.996 NEXT 0.257 :INFO : DMIXM and Projections 0.467D-01 0.257D+00 :DIRP : |BROYD|= 0.744D-04 |PRATT|= 0.136D-03 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.563D-03 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.647 0.000 0.000 -49.647 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.647 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.647000000 partial forces ------- FeTe.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.25026 *10**21 V / m**2 V20 TOT/SRF= -0.21673 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12513 0.00000 0.00000 0.12513 0.00000 0.00000 0.00000 0.12513 0.00000 0.00000 0.12513 0.00000 0.00000 0.00000 -0.25026 0.00000 0.00000 -0.25026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10675E+00 :EFG002: EFG = -8.53072 *10**21 V / m**2 V20 TOT/SRF= -7.38782 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26536 0.00000 0.00000 4.26536 0.00000 0.00000 0.00000 4.26536 0.00000 0.00000 4.26536 0.00000 0.00000 0.00000 -8.53072 0.00000 0.00000 -8.53072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.793 0.000 0.000 802.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395616E-03 :DEN : DENSITY INTEGRALS = -12809.026708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48915 -0.73369 v5,v5c,v5x 0.12980 0.64120 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5288034 -3.5288034 -3.5215737 -3.5215737 -3.5203470 :EIG00006: -3.5187466 -2.2576467 -2.2576214 -2.2564075 -2.2563184 :EIG00011: -2.2561514 -2.2561514 -2.2559070 -2.2559070 -2.2547972 :EIG00016: -2.2547552 -0.4891124 -0.3861002 0.0059739 0.1521953 :EIG00021: 0.1874525 0.1874525 0.2047738 0.2763377 0.2763377 :EIG00026: 0.2854596 0.3168762 0.3711096 0.3893802 0.3893802 :EIG00031: 0.4147439 0.4576995 0.5912673 0.5912673 0.6901823 :EIG00036: 0.7932711 0.7966259 0.8608360 0.8608360 0.8678650 :EIG00041: 1.1334001 1.1475559 1.1559347 1.3369918 1.3369918 :EIG00046: 1.3715926 1.4052530 1.4335461 1.4335461 1.4612283 :EIG00051: 1.5464530 1.5464530 1.6408204 1.6981984 1.7050125 :EIG00056: 1.7050125 1.7076420 1.7299021 1.7629067 1.8655586 :EIG00061: 1.9272615 1.9272615 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155746 0.210387 2.00000000 :BAN00023: 23 0.181289 0.225080 2.00000000 :BAN00024: 24 0.209392 0.291274 2.00000000 :BAN00025: 25 0.238893 0.291274 2.00000000 :BAN00026: 26 0.239491 0.322179 2.00000000 :BAN00027: 27 0.264761 0.329281 2.00000000 :BAN00028: 28 0.273157 0.371119 1.96204913 :BAN00029: 29 0.314388 0.400397 1.89146566 :BAN00030: 30 0.315359 0.413656 1.81845365 :BAN00031: 31 0.345979 0.471280 0.21237869 :BAN00032: 32 0.346544 0.484667 0.11565660 :BAN00033: 33 0.420494 0.591267 0.00000000 :BAN00034: 34 0.420610 0.591267 0.00000000 :BAN00035: 35 0.678236 0.857366 0.00000000 :BAN00036: 36 0.679569 0.877184 0.00000000 :BAN00037: 37 0.699350 0.914588 0.00000000 Energy to separate low and high energystates: -0.04403 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3001 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.358578 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2561 0.0002 -2.1046 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7412 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.491078 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.093785568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420980437 Ry :2S 001: 2S -59.345646278 Ry :2PP001: 2P* -51.047741379 Ry :2P 001: 2P -50.130329835 Ry :3S 001: 3S -6.017172007 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.589 0.000 0.000 -852.589 :1S 002: 1S -2322.268229630 Ry :2S 002: 2S -355.324483270 Ry :2PP002: 2P* -332.849629050 Ry :2P 002: 2P -312.674689451 Ry :3S 002: 3S -70.068722768 Ry :3PP002: 3P* -60.830864283 Ry :3P 002: 3P -57.070555318 Ry :3DD002: 3D* -40.782425207 Ry :3D 002: 3D -39.996142454 Ry :4S 002: 4S -11.268085630 Ry :4PP002: 4P* -8.094320225 Ry :4P 002: 4P -7.380879704 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854830 0.000000 14883.101628 14888.956458 :RTO002: 2 114.701091 0.000000 226135.413866 226250.114957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007344 :DIS : CHARGE DISTANCE ( 0.0008309 for atom 1 spin 1) 0.0007826 :BIG check (qbig,qrms,qtot) 0.277D-03 0.554D-03 0.783D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37695 DISTAN 0.0001036 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001968 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 1.0060 Expected 0.2575 Next 0.0879 All 0.9989 :INFO : Bounds 0.468D-01 0.200D+00 0.114D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.486 RED 1.006 PRED 0.257 NEXT 0.088 :INFO : DMIXM and Projections 0.468D-01 0.879D-01 :DIRP : |BROYD|= 0.887D-03 |PRATT|= 0.135D-03 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.562D-03 ANGLE= 89.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.796 0.000 0.000 -49.796 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.796 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.796000000 partial forces ------- FeTe.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40850E+00 :EFG001: EFG = -0.25518 *10**21 V / m**2 V20 TOT/SRF= -0.22099 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12759 0.00000 0.00000 0.12759 0.00000 0.00000 0.00000 0.12759 0.00000 0.00000 0.12759 0.00000 0.00000 0.00000 -0.25518 0.00000 0.00000 -0.25518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.49872 *10**21 V / m**2 V20 TOT/SRF= -7.36011 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24936 0.00000 0.00000 4.24936 0.00000 0.00000 0.00000 4.24936 0.00000 0.00000 4.24936 0.00000 0.00000 0.00000 -8.49872 0.00000 0.00000 -8.49872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.213 0.000 0.000 810.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398195E-03 :DEN : DENSITY INTEGRALS = -12809.038428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22285 -0.48915 -0.73370 v5,v5c,v5x 0.12984 0.64123 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287999 -3.5287999 -3.5215701 -3.5215701 -3.5203702 :EIG00006: -3.5187698 -2.2575824 -2.2575571 -2.2563431 -2.2562540 :EIG00011: -2.2560890 -2.2560890 -2.2558447 -2.2558447 -2.2547351 :EIG00016: -2.2546931 -0.4891109 -0.3860989 0.0059809 0.1521966 :EIG00021: 0.1874413 0.1874413 0.2047744 0.2763314 0.2763314 :EIG00026: 0.2854514 0.3168619 0.3711150 0.3893758 0.3893758 :EIG00031: 0.4147488 0.4577215 0.5912733 0.5912733 0.6901807 :EIG00036: 0.7932699 0.7966265 0.8608418 0.8608418 0.8678597 :EIG00041: 1.1334050 1.1475665 1.1559473 1.3369865 1.3369865 :EIG00046: 1.3716190 1.4052632 1.4335578 1.4335578 1.4612242 :EIG00051: 1.5464621 1.5464621 1.6408308 1.6982079 1.7050159 :EIG00056: 1.7050159 1.7076345 1.7299075 1.7629095 1.8655629 :EIG00061: 1.9272685 1.9272685 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210397 2.00000000 :BAN00023: 23 0.181285 0.225080 2.00000000 :BAN00024: 24 0.209400 0.291264 2.00000000 :BAN00025: 25 0.238887 0.291264 2.00000000 :BAN00026: 26 0.239485 0.322165 2.00000000 :BAN00027: 27 0.264757 0.329283 2.00000000 :BAN00028: 28 0.273148 0.371124 1.96203812 :BAN00029: 29 0.314381 0.400393 1.89138879 :BAN00030: 30 0.315355 0.413650 1.81849095 :BAN00031: 31 0.345966 0.471284 0.21242699 :BAN00032: 32 0.346531 0.484673 0.11565515 :BAN00033: 33 0.420492 0.591273 0.00000000 :BAN00034: 34 0.420609 0.591273 0.00000000 :BAN00035: 35 0.678239 0.857379 0.00000000 :BAN00036: 36 0.679573 0.877194 0.00000000 :BAN00037: 37 0.699359 0.914589 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3569 1.1914 1.3000 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2015 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.366554 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7411 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.490605 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092649339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421012613 Ry :2S 001: 2S -59.345653695 Ry :2PP001: 2P* -51.047751336 Ry :2P 001: 2P -50.130339560 Ry :3S 001: 3S -6.017176774 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.372 0.000 0.000 -858.372 :1S 002: 1S -2322.268027040 Ry :2S 002: 2S -355.324291431 Ry :2PP002: 2P* -332.849434357 Ry :2P 002: 2P -312.674495590 Ry :3S 002: 3S -70.068568200 Ry :3PP002: 3P* -60.830708089 Ry :3P 002: 3P -57.070401041 Ry :3DD002: 3D* -40.782265492 Ry :3D 002: 3D -39.995983379 Ry :4S 002: 4S -11.268000330 Ry :4PP002: 4P* -8.094239433 Ry :4P 002: 4P -7.380802552 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854988 0.000000 14883.101272 14888.956260 :RTO002: 2 114.700389 0.000000 226135.405171 226250.105560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006529 :DIS : CHARGE DISTANCE ( 0.0008815 for atom 1 spin 1) 0.0007672 :BIG check (qbig,qrms,qtot) 0.294D-03 0.548D-03 0.767D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37689 DISTAN 0.0000918 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002101 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.9809 Expected 0.0879 Next 0.0771 All 1.0578 :INFO : Bounds 0.442D-01 0.200D+00 0.130D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.431 RED 0.981 PRED 0.088 NEXT 0.077 :INFO : DMIXM and Projections 0.442D-01 0.771D-01 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.112D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.562D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.159 0.000 0.000 -48.159 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.159 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.159000000 partial forces ------- FeTe.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.25498 *10**21 V / m**2 V20 TOT/SRF= -0.22082 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12749 0.00000 0.00000 0.12749 0.00000 0.00000 0.00000 0.12749 0.00000 0.00000 0.12749 0.00000 0.00000 0.00000 -0.25498 0.00000 0.00000 -0.25498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.49988 *10**21 V / m**2 V20 TOT/SRF= -7.36111 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24994 0.00000 0.00000 4.24994 0.00000 0.00000 0.00000 4.24994 0.00000 0.00000 4.24994 0.00000 0.00000 0.00000 -8.49988 0.00000 0.00000 -8.49988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.209 0.000 0.000 810.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398130E-03 :DEN : DENSITY INTEGRALS = -12809.038334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12983 0.64123 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287995 -3.5287995 -3.5215698 -3.5215698 -3.5203698 :EIG00006: -3.5187694 -2.2575828 -2.2575575 -2.2563435 -2.2562543 :EIG00011: -2.2560892 -2.2560892 -2.2558449 -2.2558449 -2.2547352 :EIG00016: -2.2546932 -0.4891110 -0.3860992 0.0059810 0.1521976 :EIG00021: 0.1874424 0.1874424 0.2047759 0.2763319 0.2763319 :EIG00026: 0.2854519 0.3168628 0.3711157 0.3893764 0.3893764 :EIG00031: 0.4147498 0.4577208 0.5912728 0.5912728 0.6901814 :EIG00036: 0.7932702 0.7966265 0.8608422 0.8608422 0.8678600 :EIG00041: 1.1334049 1.1475663 1.1559468 1.3369876 1.3369876 :EIG00046: 1.3716180 1.4052625 1.4335569 1.4335569 1.4612249 :EIG00051: 1.5464615 1.5464615 1.6408308 1.6982073 1.7050158 :EIG00056: 1.7050158 1.7076352 1.7299071 1.7629102 1.8655631 :EIG00061: 1.9272687 1.9272687 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210396 2.00000000 :BAN00023: 23 0.181285 0.225080 2.00000000 :BAN00024: 24 0.209400 0.291264 2.00000000 :BAN00025: 25 0.238888 0.291264 2.00000000 :BAN00026: 26 0.239486 0.322166 2.00000000 :BAN00027: 27 0.264758 0.329283 2.00000000 :BAN00028: 28 0.273149 0.371125 1.96203934 :BAN00029: 29 0.314382 0.400393 1.89138824 :BAN00030: 30 0.315356 0.413651 1.81848809 :BAN00031: 31 0.345967 0.471284 0.21242937 :BAN00032: 32 0.346532 0.484673 0.11565577 :BAN00033: 33 0.420493 0.591273 0.00000000 :BAN00034: 34 0.420609 0.591273 0.00000000 :BAN00035: 35 0.678239 0.857379 0.00000000 :BAN00036: 36 0.679573 0.877194 0.00000000 :BAN00037: 37 0.699359 0.914589 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3569 1.1914 1.3000 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2015 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.366512 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7411 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.490530 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092634250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421021688 Ry :2S 001: 2S -59.345658107 Ry :2PP001: 2P* -51.047756331 Ry :2P 001: 2P -50.130344501 Ry :3S 001: 3S -6.017176577 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.386 0.000 0.000 -858.386 :1S 002: 1S -2322.268028406 Ry :2S 002: 2S -355.324291863 Ry :2PP002: 2P* -332.849434962 Ry :2P 002: 2P -312.674496144 Ry :3S 002: 3S -70.068567624 Ry :3PP002: 3P* -60.830707552 Ry :3P 002: 3P -57.070400481 Ry :3DD002: 3D* -40.782265009 Ry :3D 002: 3D -39.995982885 Ry :4S 002: 4S -11.268000192 Ry :4PP002: 4P* -8.094239384 Ry :4P 002: 4P -7.380802567 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854960 0.000000 14883.101432 14888.956392 :RTO002: 2 114.700378 0.000000 226135.405171 226250.105549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006410 :DIS : CHARGE DISTANCE ( 0.0008741 for atom 1 spin 1) 0.0007576 :BIG check (qbig,qrms,qtot) 0.291D-03 0.542D-03 0.758D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37689 DISTAN 0.0000906 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002081 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9887 Expected 0.0771 Next 0.0780 All 0.9906 :INFO : Bounds 0.446D-01 0.200D+00 0.128D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 0.989 PRED 0.077 NEXT 0.078 :INFO : DMIXM and Projections 0.446D-01 0.780D-01 :DIRP : |BROYD|= 0.377D-04 |PRATT|= 0.110D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.561D-03 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.177 0.000 0.000 -48.177 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.177 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.177000000 partial forces ------- FeTe.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.25334 *10**21 V / m**2 V20 TOT/SRF= -0.21940 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12667 0.00000 0.00000 0.12667 0.00000 0.00000 0.00000 0.12667 0.00000 0.00000 0.12667 0.00000 0.00000 0.00000 -0.25334 0.00000 0.00000 -0.25334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.50373 *10**21 V / m**2 V20 TOT/SRF= -7.36445 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25186 0.00000 0.00000 4.25186 0.00000 0.00000 0.00000 4.25186 0.00000 0.00000 4.25186 0.00000 0.00000 0.00000 -8.50373 0.00000 0.00000 -8.50373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.206 0.000 0.000 810.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398051E-03 :DEN : DENSITY INTEGRALS = -12809.038167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12983 0.64123 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287992 -3.5287992 -3.5215694 -3.5215694 -3.5203708 :EIG00006: -3.5187704 -2.2575835 -2.2575581 -2.2563441 -2.2562549 :EIG00011: -2.2560895 -2.2560895 -2.2558451 -2.2558451 -2.2547353 :EIG00016: -2.2546933 -0.4891113 -0.3860996 0.0059810 0.1521984 :EIG00021: 0.1874425 0.1874425 0.2047770 0.2763318 0.2763318 :EIG00026: 0.2854515 0.3168625 0.3711164 0.3893763 0.3893763 :EIG00031: 0.4147506 0.4577204 0.5912721 0.5912721 0.6901815 :EIG00036: 0.7932703 0.7966260 0.8608424 0.8608424 0.8678598 :EIG00041: 1.1334047 1.1475661 1.1559462 1.3369880 1.3369880 :EIG00046: 1.3716172 1.4052619 1.4335562 1.4335562 1.4612251 :EIG00051: 1.5464611 1.5464611 1.6408305 1.6982065 1.7050157 :EIG00056: 1.7050157 1.7076355 1.7299069 1.7629105 1.8655632 :EIG00061: 1.9272685 1.9272685 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210396 2.00000000 :BAN00023: 23 0.181285 0.225080 2.00000000 :BAN00024: 24 0.209399 0.291264 2.00000000 :BAN00025: 25 0.238888 0.291264 2.00000000 :BAN00026: 26 0.239487 0.322166 2.00000000 :BAN00027: 27 0.264759 0.329283 2.00000000 :BAN00028: 28 0.273150 0.371126 1.96203931 :BAN00029: 29 0.314382 0.400393 1.89137730 :BAN00030: 30 0.315356 0.413651 1.81848487 :BAN00031: 31 0.345967 0.471284 0.21243149 :BAN00032: 32 0.346532 0.484672 0.11565483 :BAN00033: 33 0.420493 0.591272 0.00000000 :BAN00034: 34 0.420609 0.591272 0.00000000 :BAN00035: 35 0.678239 0.857378 0.00000000 :BAN00036: 36 0.679572 0.877194 0.00000000 :BAN00037: 37 0.699359 0.914589 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3569 1.1914 1.3000 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2015 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.366873 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7411 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.490431 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092641317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421027491 Ry :2S 001: 2S -59.345660378 Ry :2PP001: 2P* -51.047759009 Ry :2P 001: 2P -50.130347143 Ry :3S 001: 3S -6.017176773 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.384 0.000 0.000 -858.384 :1S 002: 1S -2322.268031696 Ry :2S 002: 2S -355.324294225 Ry :2PP002: 2P* -332.849437516 Ry :2P 002: 2P -312.674498641 Ry :3S 002: 3S -70.068568532 Ry :3PP002: 3P* -60.830708519 Ry :3P 002: 3P -57.070401398 Ry :3DD002: 3D* -40.782266078 Ry :3D 002: 3D -39.995983936 Ry :4S 002: 4S -11.268000495 Ry :4PP002: 4P* -8.094239701 Ry :4P 002: 4P -7.380802889 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854945 0.000000 14883.101610 14888.956555 :RTO002: 2 114.700368 0.000000 226135.405361 226250.105729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006373 :DIS : CHARGE DISTANCE ( 0.0008716 for atom 1 spin 1) 0.0007545 :BIG check (qbig,qrms,qtot) 0.291D-03 0.540D-03 0.754D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0000904 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002079 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 0.9984 Expected 0.0780 Next 0.0760 All 0.9988 :INFO : Bounds 0.447D-01 0.200D+00 0.132D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 0.998 PRED 0.078 NEXT 0.076 :INFO : DMIXM and Projections 0.447D-01 0.760D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.109D-03 ANGLE= 70.5 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.561D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.178 0.000 0.000 -48.178 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.178 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.178000000 partial forces ------- FeTe.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40851E+00 :EFG001: EFG = -0.25847 *10**21 V / m**2 V20 TOT/SRF= -0.22384 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12923 0.00000 0.00000 0.12923 0.00000 0.00000 0.00000 0.12923 0.00000 0.00000 0.12923 0.00000 0.00000 0.00000 -0.25847 0.00000 0.00000 -0.25847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.49292 *10**21 V / m**2 V20 TOT/SRF= -7.35508 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24646 0.00000 0.00000 4.24646 0.00000 0.00000 0.00000 4.24646 0.00000 0.00000 4.24646 0.00000 0.00000 0.00000 -8.49292 0.00000 0.00000 -8.49292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.976 0.000 0.000 809.976 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398191E-03 :DEN : DENSITY INTEGRALS = -12809.038221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12983 0.64123 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287992 -3.5287992 -3.5215694 -3.5215694 -3.5203664 :EIG00006: -3.5187660 -2.2575840 -2.2575587 -2.2563448 -2.2562556 :EIG00011: -2.2560910 -2.2560910 -2.2558467 -2.2558467 -2.2547372 :EIG00016: -2.2546952 -0.4891105 -0.3860987 0.0059812 0.1521982 :EIG00021: 0.1874445 0.1874445 0.2047769 0.2763334 0.2763334 :EIG00026: 0.2854539 0.3168655 0.3711159 0.3893778 0.3893778 :EIG00031: 0.4147500 0.4577196 0.5912732 0.5912732 0.6901825 :EIG00036: 0.7932709 0.7966274 0.8608426 0.8608426 0.8678612 :EIG00041: 1.1334049 1.1475660 1.1559472 1.3369889 1.3369889 :EIG00046: 1.3716173 1.4052620 1.4335566 1.4335566 1.4612260 :EIG00051: 1.5464613 1.5464613 1.6408311 1.6982076 1.7050159 :EIG00056: 1.7050159 1.7076361 1.7299069 1.7629112 1.8655633 :EIG00061: 1.9272690 1.9272690 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155753 0.210396 2.00000000 :BAN00023: 23 0.181287 0.225080 2.00000000 :BAN00024: 24 0.209400 0.291266 2.00000000 :BAN00025: 25 0.238890 0.291266 2.00000000 :BAN00026: 26 0.239488 0.322169 2.00000000 :BAN00027: 27 0.264759 0.329284 2.00000000 :BAN00028: 28 0.273151 0.371125 1.96204015 :BAN00029: 29 0.314383 0.400395 1.89139725 :BAN00030: 30 0.315357 0.413652 1.81848366 :BAN00031: 31 0.345970 0.471285 0.21242302 :BAN00032: 32 0.346535 0.484673 0.11565592 :BAN00033: 33 0.420494 0.591273 0.00000000 :BAN00034: 34 0.420610 0.591273 0.00000000 :BAN00035: 35 0.678239 0.857379 0.00000000 :BAN00036: 36 0.679573 0.877194 0.00000000 :BAN00037: 37 0.699359 0.914590 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46514 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3000 2.4130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2015 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.365598 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7411 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.490634 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092619475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421022295 Ry :2S 001: 2S -59.345660135 Ry :2PP001: 2P* -51.047758294 Ry :2P 001: 2P -50.130346469 Ry :3S 001: 3S -6.017175366 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.234 0.000 0.000 -858.234 :1S 002: 1S -2322.268028859 Ry :2S 002: 2S -355.324292652 Ry :2PP002: 2P* -332.849435668 Ry :2P 002: 2P -312.674496873 Ry :3S 002: 3S -70.068569159 Ry :3PP002: 3P* -60.830709060 Ry :3P 002: 3P -57.070402012 Ry :3DD002: 3D* -40.782266456 Ry :3D 002: 3D -39.995984342 Ry :4S 002: 4S -11.268001955 Ry :4PP002: 4P* -8.094241134 Ry :4P 002: 4P -7.380804311 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854936 0.000000 14883.101281 14888.956217 :RTO002: 2 114.700403 0.000000 226135.404950 226250.105353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006290 :DIS : CHARGE DISTANCE ( 0.0008643 for atom 1 spin 1) 0.0007466 :BIG check (qbig,qrms,qtot) 0.288D-03 0.534D-03 0.747D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37685 DISTAN 0.0000889 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002055 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9862 Expected 0.0760 Next 0.0644 All 0.9884 :INFO : Bounds 0.452D-01 0.200D+00 0.155D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 0.986 PRED 0.076 NEXT 0.064 :INFO : DMIXM and Projections 0.452D-01 0.644D-01 :DIRP : |BROYD|= 0.846D-04 |PRATT|= 0.107D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.561D-03 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.258 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.258000000 partial forces ------- FeTe.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40852E+00 :EFG001: EFG = -0.26268 *10**21 V / m**2 V20 TOT/SRF= -0.22749 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13134 0.00000 0.00000 0.13134 0.00000 0.00000 0.00000 0.13134 0.00000 0.00000 0.13134 0.00000 0.00000 0.00000 -0.26268 0.00000 0.00000 -0.26268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.48529 *10**21 V / m**2 V20 TOT/SRF= -7.34847 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24264 0.00000 0.00000 4.24264 0.00000 0.00000 0.00000 4.24264 0.00000 0.00000 4.24264 0.00000 0.00000 0.00000 -8.48529 0.00000 0.00000 -8.48529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.699 0.000 0.000 809.699 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398185E-03 :DEN : DENSITY INTEGRALS = -12809.037965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48914 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22284 -0.48914 -0.73370 v5,v5c,v5x 0.12982 0.64122 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287947 -3.5287947 -3.5215649 -3.5215649 -3.5203566 :EIG00006: -3.5187562 -2.2575879 -2.2575626 -2.2563487 -2.2562596 :EIG00011: -2.2560954 -2.2560954 -2.2558511 -2.2558511 -2.2547418 :EIG00016: -2.2546998 -0.4891104 -0.3860989 0.0059817 0.1522012 :EIG00021: 0.1874499 0.1874499 0.2047816 0.2763370 0.2763370 :EIG00026: 0.2854599 0.3168729 0.3711198 0.3893819 0.3893819 :EIG00031: 0.4147543 0.4577179 0.5912743 0.5912743 0.6901841 :EIG00036: 0.7932724 0.7966293 0.8608435 0.8608435 0.8678628 :EIG00041: 1.1334054 1.1475657 1.1559476 1.3369911 1.3369911 :EIG00046: 1.3716153 1.4052611 1.4335554 1.4335554 1.4612273 :EIG00051: 1.5464609 1.5464609 1.6408312 1.6982077 1.7050159 :EIG00056: 1.7050159 1.7076378 1.7299070 1.7629124 1.8655637 :EIG00061: 1.9272700 1.9272700 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155754 0.210397 2.00000000 :BAN00023: 23 0.181289 0.225082 2.00000000 :BAN00024: 24 0.209401 0.291271 2.00000000 :BAN00025: 25 0.238895 0.291271 2.00000000 :BAN00026: 26 0.239494 0.322176 2.00000000 :BAN00027: 27 0.264764 0.329288 2.00000000 :BAN00028: 28 0.273157 0.371129 1.96204458 :BAN00029: 29 0.314390 0.400399 1.89140351 :BAN00030: 30 0.315362 0.413656 1.81847452 :BAN00031: 31 0.345977 0.471287 0.21241723 :BAN00032: 32 0.346542 0.484675 0.11566016 :BAN00033: 33 0.420499 0.591274 0.00000000 :BAN00034: 34 0.420615 0.591274 0.00000000 :BAN00035: 35 0.678241 0.857379 0.00000000 :BAN00036: 36 0.679575 0.877195 0.00000000 :BAN00037: 37 0.699360 0.914592 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86526 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46515 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2612 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3000 2.4129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1291 0.4575 0.1816 6.2014 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.364012 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7557 9.9766 0.0152 0.6054 1.1503 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1047 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7412 0.1771 0.0544 0.2598 0.0150 0.2920 :VZZ002: EFG INSIDE SPHERE 2 = -8.490512 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092537318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421019787 Ry :2S 001: 2S -59.345657759 Ry :2PP001: 2P* -51.047756004 Ry :2P 001: 2P -50.130344171 Ry :3S 001: 3S -6.017169169 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.061 0.000 0.000 -858.061 :1S 002: 1S -2322.268035407 Ry :2S 002: 2S -355.324298762 Ry :2PP002: 2P* -332.849441850 Ry :2P 002: 2P -312.674503033 Ry :3S 002: 3S -70.068574743 Ry :3PP002: 3P* -60.830714671 Ry :3P 002: 3P -57.070407594 Ry :3DD002: 3D* -40.782272100 Ry :3D 002: 3D -39.995989978 Ry :4S 002: 4S -11.268006604 Ry :4PP002: 4P* -8.094245725 Ry :4P 002: 4P -7.380808856 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854886 0.000000 14883.101113 14888.955999 :RTO002: 2 114.700505 0.000000 226135.404863 226250.105369 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005983 :DIS : CHARGE DISTANCE ( 0.0008282 for atom 1 spin 1) 0.0007132 :BIG check (qbig,qrms,qtot) 0.276D-03 0.511D-03 0.713D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37681 DISTAN 0.0000854 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001972 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.9603 Expected 0.0644 Next 0.0437 All 0.9598 :INFO : Bounds 0.471D-01 0.200D+00 0.229D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.223 RED 0.960 PRED 0.064 NEXT 0.044 :INFO : DMIXM and Projections 0.471D-01 0.437D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.106D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.561D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.362 0.000 0.000 -48.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.362000000 partial forces ------- FeTe.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40853E+00 :EFG001: EFG = -0.27036 *10**21 V / m**2 V20 TOT/SRF= -0.23414 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13518 0.00000 0.00000 0.13518 0.00000 0.00000 0.00000 0.13518 0.00000 0.00000 0.13518 0.00000 0.00000 0.00000 -0.27036 0.00000 0.00000 -0.27036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.47281 *10**21 V / m**2 V20 TOT/SRF= -7.33767 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23640 0.00000 0.00000 4.23640 0.00000 0.00000 0.00000 4.23640 0.00000 0.00000 4.23640 0.00000 0.00000 0.00000 -8.47281 0.00000 0.00000 -8.47281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.225 0.000 0.000 809.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398079E-03 :DEN : DENSITY INTEGRALS = -12809.037044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48913 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22282 -0.48913 -0.73370 v5,v5c,v5x 0.12980 0.64120 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287792 -3.5287792 -3.5215493 -3.5215493 -3.5203284 :EIG00006: -3.5187279 -2.2576004 -2.2575751 -2.2563614 -2.2562722 :EIG00011: -2.2561086 -2.2561086 -2.2558642 -2.2558642 -2.2547552 :EIG00016: -2.2547132 -0.4891114 -0.3861008 0.0059835 0.1522110 :EIG00021: 0.1874656 0.1874656 0.2047974 0.2763470 0.2763470 :EIG00026: 0.2854774 0.3168945 0.3711334 0.3893942 0.3893942 :EIG00031: 0.4147693 0.4577133 0.5912769 0.5912769 0.6901875 :EIG00036: 0.7932766 0.7966343 0.8608464 0.8608464 0.8678667 :EIG00041: 1.1334068 1.1475652 1.1559481 1.3369973 1.3369973 :EIG00046: 1.3716091 1.4052578 1.4335514 1.4335514 1.4612303 :EIG00051: 1.5464595 1.5464595 1.6408306 1.6982067 1.7050154 :EIG00056: 1.7050154 1.7076424 1.7299074 1.7629150 1.8655647 :EIG00061: 1.9272726 1.9272726 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155757 0.210400 2.00000000 :BAN00023: 23 0.181297 0.225084 2.00000000 :BAN00024: 24 0.209404 0.291286 2.00000000 :BAN00025: 25 0.238913 0.291286 2.00000000 :BAN00026: 26 0.239511 0.322198 2.00000000 :BAN00027: 27 0.264780 0.329299 2.00000000 :BAN00028: 28 0.273175 0.371143 1.96205922 :BAN00029: 29 0.314409 0.400410 1.89140779 :BAN00030: 30 0.315380 0.413667 1.81844861 :BAN00031: 31 0.346000 0.471294 0.21240961 :BAN00032: 32 0.346564 0.484680 0.11567477 :BAN00033: 33 0.420514 0.591277 0.00000000 :BAN00034: 34 0.420630 0.591277 0.00000000 :BAN00035: 35 0.678245 0.857379 0.00000000 :BAN00036: 36 0.679578 0.877196 0.00000000 :BAN00037: 37 0.699363 0.914597 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86528 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2611 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3001 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.360042 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7558 9.9766 0.0152 0.6054 1.1504 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7412 0.1771 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.489743 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092288045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421015042 Ry :2S 001: 2S -59.345648230 Ry :2PP001: 2P* -51.047747229 Ry :2P 001: 2P -50.130335325 Ry :3S 001: 3S -6.017149544 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.792 0.000 0.000 -857.792 :1S 002: 1S -2322.268061333 Ry :2S 002: 2S -355.324321768 Ry :2PP002: 2P* -332.849465417 Ry :2P 002: 2P -312.674526431 Ry :3S 002: 3S -70.068593304 Ry :3PP002: 3P* -60.830733427 Ry :3P 002: 3P -57.070426162 Ry :3DD002: 3D* -40.782291174 Ry :3D 002: 3D -39.996008986 Ry :4S 002: 4S -11.268020773 Ry :4PP002: 4P* -8.094259711 Ry :4P 002: 4P -7.380822681 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854736 0.000000 14883.100922 14888.955658 :RTO002: 2 114.700833 0.000000 226135.405115 226250.105948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005062 :DIS : CHARGE DISTANCE ( 0.0007142 for atom 1 spin 1) 0.0006102 :BIG check (qbig,qrms,qtot) 0.238D-03 0.438D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37673 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001724 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.8791 Expected 0.0437 Next 0.0483 All 0.8747 :INFO : Bounds 0.538D-01 0.200D+00 0.207D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 0.879 PRED 0.044 NEXT 0.048 :INFO : DMIXM and Projections 0.538D-01 0.483D-01 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.106D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.741D-04 |PRATT|= 0.560D-03 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.567 0.000 0.000 -48.567 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.567 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.567000000 partial forces ------- FeTe.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40854E+00 :EFG001: EFG = -0.27046 *10**21 V / m**2 V20 TOT/SRF= -0.23422 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13523 0.00000 0.00000 0.13523 0.00000 0.00000 0.00000 0.13523 0.00000 0.00000 0.13523 0.00000 0.00000 0.00000 -0.27046 0.00000 0.00000 -0.27046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10673E+00 :EFG002: EFG = -8.47256 *10**21 V / m**2 V20 TOT/SRF= -7.33745 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23628 0.00000 0.00000 4.23628 0.00000 0.00000 0.00000 4.23628 0.00000 0.00000 4.23628 0.00000 0.00000 0.00000 -8.47256 0.00000 0.00000 -8.47256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.265 0.000 0.000 809.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398154E-03 :DEN : DENSITY INTEGRALS = -12809.036668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48912 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22282 -0.48912 -0.73370 v5,v5c,v5x 0.12980 0.64120 -0.51140 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71251 -0.70152 v5,v5c,v5x 0.01099 0.71251 -0.70152 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287784 -3.5287784 -3.5215485 -3.5215485 -3.5203259 :EIG00006: -3.5187254 -2.2576029 -2.2575776 -2.2563639 -2.2562747 :EIG00011: -2.2561110 -2.2561110 -2.2558666 -2.2558666 -2.2547576 :EIG00016: -2.2547156 -0.4891119 -0.3861015 0.0059838 0.1522120 :EIG00021: 0.1874670 0.1874670 0.2047988 0.2763476 0.2763476 :EIG00026: 0.2854790 0.3168965 0.3711343 0.3893952 0.3893952 :EIG00031: 0.4147703 0.4577126 0.5912765 0.5912765 0.6901876 :EIG00036: 0.7932766 0.7966346 0.8608468 0.8608468 0.8678669 :EIG00041: 1.1334067 1.1475651 1.1559478 1.3369980 1.3369980 :EIG00046: 1.3716082 1.4052569 1.4335505 1.4335505 1.4612305 :EIG00051: 1.5464591 1.5464591 1.6408301 1.6982062 1.7050152 :EIG00056: 1.7050152 1.7076429 1.7299071 1.7629151 1.8655649 :EIG00061: 1.9272728 1.9272728 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155758 0.210400 2.00000000 :BAN00023: 23 0.181297 0.225084 2.00000000 :BAN00024: 24 0.209405 0.291287 2.00000000 :BAN00025: 25 0.238915 0.291287 2.00000000 :BAN00026: 26 0.239513 0.322200 2.00000000 :BAN00027: 27 0.264782 0.329300 2.00000000 :BAN00028: 28 0.273177 0.371144 1.96206052 :BAN00029: 29 0.314411 0.400411 1.89140942 :BAN00030: 30 0.315382 0.413668 1.81844556 :BAN00031: 31 0.346002 0.471294 0.21240888 :BAN00032: 32 0.346566 0.484680 0.11567562 :BAN00033: 33 0.420515 0.591277 0.00000000 :BAN00034: 34 0.420631 0.591277 0.00000000 :BAN00035: 35 0.678245 0.857379 0.00000000 :BAN00036: 36 0.679578 0.877196 0.00000000 :BAN00037: 37 0.699363 0.914598 0.00000000 Energy to separate low and high energystates: -0.04402 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86528 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5196 6.2610 0.0328 2.1654 4.3542 0.0000 1.3568 1.1914 1.3001 2.4128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4874 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2013 0.3012 0.0265 0.2240 :VZZ001: EFG INSIDE SPHERE 1 = -0.359552 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2767 1.7558 9.9766 0.0152 0.6054 1.1504 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1503 -0.3969 0.0145 -0.4420 9.9222 -2.2560 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1265 0.1495 1.7413 0.1771 0.0544 0.2598 0.0150 0.2921 :VZZ002: EFG INSIDE SPHERE 2 = -8.489578 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.092299372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421018083 Ry :2S 001: 2S -59.345649597 Ry :2PP001: 2P* -51.047748822 Ry :2P 001: 2P -50.130336897 Ry :3S 001: 3S -6.017148274 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.829 0.000 0.000 -857.829 :1S 002: 1S -2322.268068198 Ry :2S 002: 2S -355.324327752 Ry :2PP002: 2P* -332.849471585 Ry :2P 002: 2P -312.674532544 Ry :3S 002: 3S -70.068597683 Ry :3PP002: 3P* -60.830737873 Ry :3P 002: 3P -57.070430543 Ry :3DD002: 3D* -40.782295745 Ry :3D 002: 3D -39.996013534 Ry :4S 002: 4S -11.268023562 Ry :4PP002: 4P* -8.094262434 Ry :4P 002: 4P -7.380825346 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854711 0.000000 14883.100985 14888.955696 :RTO002: 2 114.700884 0.000000 226135.405330 226250.106213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004960 :DIS : CHARGE DISTANCE ( 0.0007021 for atom 1 spin 1) 0.0005990 :BIG check (qbig,qrms,qtot) 0.234D-03 0.430D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37674 DISTAN 0.0000741 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001705 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.9848 Expected 0.0483 Next 0.2630 All 0.9884 :INFO : Bounds 0.545D-01 0.200D+00 0.380D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.579 RED 0.985 PRED 0.048 NEXT 0.263 :INFO : DMIXM and Projections 0.545D-01 0.263D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.115D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.554D-02 |PRATT|= 0.562D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.564 0.000 0.000 -48.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.564000000 partial forces ------- FeTe.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.32015 *10**21 V / m**2 V20 TOT/SRF= -0.27726 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16007 0.00000 0.00000 0.16007 0.00000 0.00000 0.00000 0.16007 0.00000 0.00000 0.16007 0.00000 0.00000 0.00000 -0.32015 0.00000 0.00000 -0.32015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.38969 *10**21 V / m**2 V20 TOT/SRF= -7.26569 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19485 0.00000 0.00000 4.19485 0.00000 0.00000 0.00000 4.19485 0.00000 0.00000 4.19485 0.00000 0.00000 0.00000 -8.38969 0.00000 0.00000 -8.38969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.874 0.000 0.000 807.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399065E-03 :DEN : DENSITY INTEGRALS = -12809.026876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48902 -0.73368 v5,v5c,v5x 0.12968 0.64106 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71250 -0.70150 v5,v5c,v5x 0.01099 0.71250 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287032 -3.5287032 -3.5214733 -3.5214733 -3.5201386 :EIG00006: -3.5185380 -2.2576979 -2.2576726 -2.2564600 -2.2563709 :EIG00011: -2.2562097 -2.2562097 -2.2559654 -2.2559654 -2.2548583 :EIG00016: -2.2548164 -0.4891225 -0.3861195 0.0059961 0.1522633 :EIG00021: 0.1875641 0.1875641 0.2048828 0.2764068 0.2764068 :EIG00026: 0.2855930 0.3170369 0.3711985 0.3894704 0.3894704 :EIG00031: 0.4148424 0.4576812 0.5912869 0.5912869 0.6902044 :EIG00036: 0.7932920 0.7966668 0.8608647 0.8608647 0.8678924 :EIG00041: 1.1334133 1.1475601 1.1559498 1.3370363 1.3370363 :EIG00046: 1.3715670 1.4052304 1.4335202 1.4335202 1.4612472 :EIG00051: 1.5464466 1.5464466 1.6408206 1.6981987 1.7050096 :EIG00056: 1.7050096 1.7076705 1.7299044 1.7629269 1.8655703 :EIG00061: 1.9272883 1.9272883 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155775 0.210414 2.00000000 :BAN00023: 23 0.181341 0.225095 2.00000000 :BAN00024: 24 0.209424 0.291373 2.00000000 :BAN00025: 25 0.239022 0.291373 2.00000000 :BAN00026: 26 0.239619 0.322341 2.00000000 :BAN00027: 27 0.264874 0.329368 2.00000000 :BAN00028: 28 0.273289 0.371208 1.96213789 :BAN00029: 29 0.314528 0.400479 1.89158028 :BAN00030: 30 0.315483 0.413734 1.81825943 :BAN00031: 31 0.346140 0.471333 0.21227630 :BAN00032: 32 0.346704 0.484711 0.11574609 :BAN00033: 33 0.420603 0.591287 0.00000000 :BAN00034: 34 0.420718 0.591287 0.00000000 :BAN00035: 35 0.678264 0.857377 0.00000000 :BAN00036: 36 0.679597 0.877198 0.00000000 :BAN00037: 37 0.699377 0.914628 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86535 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5196 6.2603 0.0328 2.1654 4.3542 0.0000 1.3565 1.1916 1.3002 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1292 0.4575 0.1817 6.2006 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.325800 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7562 9.9766 0.0152 0.6055 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1496 1.7417 0.1771 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.483921 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091330224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8544126987 = 26.1697326623 sum_i Sigma_oo(i)*n(i)/2= 81.8869845471 *n/2= 81.9148725039 :EORB -0.743873936176 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421033677 Ry :2S 001: 2S -59.345627309 Ry :2PP001: 2P* -51.047732495 Ry :2P 001: 2P -50.130320014 Ry :3S 001: 3S -6.017037939 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.317 0.000 0.000 -857.317 :1S 002: 1S -2322.268283036 Ry :2S 002: 2S -355.324518960 Ry :2PP002: 2P* -332.849667487 Ry :2P 002: 2P -312.674727039 Ry :3S 002: 3S -70.068749334 Ry :3PP002: 3P* -60.830891242 Ry :3P 002: 3P -57.070582217 Ry :3DD002: 3D* -40.782452088 Ry :3D 002: 3D -39.996169288 Ry :4S 002: 4S -11.268132810 Ry :4PP002: 4P* -8.094369777 Ry :4P 002: 4P -7.380931044 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853646 0.000000 14883.100451 14888.954097 :RTO002: 2 114.703270 0.000000 226135.408920 226250.112191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000758 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000979 :DIS : CHARGE DISTANCE ( 0.0000979 for atom 2 spin 1) 0.0000869 :BIG check (qbig,qrms,qtot) 0.326D-04 0.619D-04 0.869D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37631 DISTAN 0.0000299 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000385 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.3271 Expected 0.2630 Next 0.8827 All 0.2354 :INFO : Bounds 0.109D+00 0.200D+00 0.113D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 0.327 PRED 0.263 NEXT 0.883 :INFO : DMIXM and Projections 0.109D+00 0.883D+00 :DIRP : |BROYD|= 0.305D-03 |PRATT|= 0.900D-04 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.691D-03 |PRATT|= 0.264D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.443 0.000 0.000 -49.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.443000000 partial forces ------- FeTe.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40864E+00 :EFG001: EFG = -0.31581 *10**21 V / m**2 V20 TOT/SRF= -0.27350 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 0.15791 0.00000 0.00000 0.15791 0.00000 0.00000 0.00000 -0.31581 0.00000 0.00000 -0.31581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.40051 *10**21 V / m**2 V20 TOT/SRF= -7.27506 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20026 0.00000 0.00000 4.20026 0.00000 0.00000 0.00000 4.20026 0.00000 0.00000 4.20026 0.00000 0.00000 0.00000 -8.40051 0.00000 0.00000 -8.40051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.860 0.000 0.000 809.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399830E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399830E-03 :DEN : DENSITY INTEGRALS = -12809.026983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64107 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48903 -0.73368 v5,v5c,v5x 0.12969 0.64107 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287177 -3.5287177 -3.5214878 -3.5214878 -3.5201284 :EIG00006: -3.5185277 -2.2576940 -2.2576687 -2.2564561 -2.2563669 :EIG00011: -2.2562050 -2.2562050 -2.2559606 -2.2559606 -2.2548534 :EIG00016: -2.2548114 -0.4891250 -0.3861225 0.0059965 0.1522529 :EIG00021: 0.1875623 0.1875623 0.2048691 0.2764043 0.2764043 :EIG00026: 0.2855976 0.3170412 0.3711822 0.3894699 0.3894699 :EIG00031: 0.4148264 0.4576843 0.5912866 0.5912866 0.6901995 :EIG00036: 0.7932828 0.7966683 0.8608631 0.8608631 0.8678937 :EIG00041: 1.1334134 1.1475598 1.1559501 1.3370331 1.3370331 :EIG00046: 1.3715691 1.4052296 1.4335200 1.4335200 1.4612448 :EIG00051: 1.5464463 1.5464463 1.6408171 1.6981995 1.7050089 :EIG00056: 1.7050089 1.7076679 1.7299025 1.7629213 1.8655685 :EIG00061: 1.9272875 1.9272875 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155773 0.210414 2.00000000 :BAN00023: 23 0.181339 0.225091 2.00000000 :BAN00024: 24 0.209425 0.291371 2.00000000 :BAN00025: 25 0.239018 0.291371 2.00000000 :BAN00026: 26 0.239616 0.322343 2.00000000 :BAN00027: 27 0.264865 0.329372 2.00000000 :BAN00028: 28 0.273286 0.371191 1.96212382 :BAN00029: 29 0.314524 0.400478 1.89170117 :BAN00030: 30 0.315475 0.413732 1.81824389 :BAN00031: 31 0.346140 0.471333 0.21220015 :BAN00032: 32 0.346704 0.484711 0.11573096 :BAN00033: 33 0.420600 0.591287 0.00000000 :BAN00034: 34 0.420716 0.591287 0.00000000 :BAN00035: 35 0.678262 0.857377 0.00000000 :BAN00036: 36 0.679595 0.877198 0.00000000 :BAN00037: 37 0.699375 0.914625 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2613 0.0328 2.1654 4.3541 0.0000 1.3587 1.1957 1.2966 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2016 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.359285 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.444739 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091692296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421056400 Ry :2S 001: 2S -59.345639319 Ry :2PP001: 2P* -51.047745644 Ry :2P 001: 2P -50.130333061 Ry :3S 001: 3S -6.017044379 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.767 0.000 0.000 -858.767 :1S 002: 1S -2322.268276531 Ry :2S 002: 2S -355.324511843 Ry :2PP002: 2P* -332.849660497 Ry :2P 002: 2P -312.674720012 Ry :3S 002: 3S -70.068741591 Ry :3PP002: 3P* -60.830883512 Ry :3P 002: 3P -57.070574494 Ry :3DD002: 3D* -40.782444385 Ry :3D 002: 3D -39.996161582 Ry :4S 002: 4S -11.268127013 Ry :4PP002: 4P* -8.094364209 Ry :4P 002: 4P -7.380925647 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854178 0.000000 14883.101210 14888.955388 :RTO002: 2 114.704053 0.000000 226135.409212 226250.113265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003123 :DIS : CHARGE DISTANCE ( 0.0008062 for atom 1 spin 1) 0.0005592 :BIG check (qbig,qrms,qtot) 0.269D-03 0.432D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37643 DISTAN 0.0000946 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 5.7371 Expected 0.8827 Next 0.1214 All 7.0915 :INFO : Bounds 0.545D-01 0.200D+00 0.823D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.545 RED 5.737 PRED 0.883 NEXT 0.121 :INFO : DMIXM and Projections 0.545D-01 0.121D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.146D-03 ANGLE= 90.2 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.940D-03 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4069155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248290 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.907 0.000 0.000 -48.907 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.907 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.907000000 partial forces ------- FeTe.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.31795 *10**21 V / m**2 V20 TOT/SRF= -0.27535 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15898 0.00000 0.00000 0.15898 0.00000 0.00000 0.00000 0.15898 0.00000 0.00000 0.15898 0.00000 0.00000 0.00000 -0.31795 0.00000 0.00000 -0.31795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.39628 *10**21 V / m**2 V20 TOT/SRF= -7.27139 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19814 0.00000 0.00000 4.19814 0.00000 0.00000 0.00000 4.19814 0.00000 0.00000 4.19814 0.00000 0.00000 0.00000 -8.39628 0.00000 0.00000 -8.39628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.693 0.000 0.000 808.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399425E-03 :DEN : DENSITY INTEGRALS = -12809.026594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22270 -0.48902 -0.73368 v5,v5c,v5x 0.12968 0.64106 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287059 -3.5287059 -3.5214759 -3.5214759 -3.5201260 :EIG00006: -3.5185253 -2.2577000 -2.2576747 -2.2564621 -2.2563730 :EIG00011: -2.2562113 -2.2562113 -2.2559669 -2.2559669 -2.2548598 :EIG00016: -2.2548178 -0.4891243 -0.3861218 0.0059966 0.1522604 :EIG00021: 0.1875666 0.1875666 0.2048794 0.2764076 0.2764076 :EIG00026: 0.2855997 0.3170443 0.3711942 0.3894731 0.3894731 :EIG00031: 0.4148384 0.4576820 0.5912876 0.5912876 0.6902019 :EIG00036: 0.7932883 0.7966687 0.8608641 0.8608641 0.8678935 :EIG00041: 1.1334139 1.1475599 1.1559498 1.3370353 1.3370353 :EIG00046: 1.3715665 1.4052294 1.4335193 1.4335193 1.4612459 :EIG00051: 1.5464463 1.5464463 1.6408182 1.6981987 1.7050090 :EIG00056: 1.7050090 1.7076701 1.7299038 1.7629238 1.8655696 :EIG00061: 1.9272882 1.9272882 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155775 0.210415 2.00000000 :BAN00023: 23 0.181341 0.225093 2.00000000 :BAN00024: 24 0.209425 0.291375 2.00000000 :BAN00025: 25 0.239024 0.291375 2.00000000 :BAN00026: 26 0.239621 0.322347 2.00000000 :BAN00027: 27 0.264873 0.329373 2.00000000 :BAN00028: 28 0.273292 0.371203 1.96213458 :BAN00029: 29 0.314531 0.400481 1.89163713 :BAN00030: 30 0.315483 0.413735 1.81824792 :BAN00031: 31 0.346146 0.471335 0.21223752 :BAN00032: 32 0.346709 0.484712 0.11574285 :BAN00033: 33 0.420606 0.591288 0.00000000 :BAN00034: 34 0.420721 0.591288 0.00000000 :BAN00035: 35 0.678264 0.857377 0.00000000 :BAN00036: 36 0.679597 0.877198 0.00000000 :BAN00037: 37 0.699376 0.914627 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86535 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2612 0.0328 2.1654 4.3541 0.0000 1.3587 1.1957 1.2966 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2015 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.361815 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1050 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.444844 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091602569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421036038 Ry :2S 001: 2S -59.345625412 Ry :2PP001: 2P* -51.047731014 Ry :2P 001: 2P -50.130318497 Ry :3S 001: 3S -6.017035420 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.904 0.000 0.000 -857.904 :1S 002: 1S -2322.268289948 Ry :2S 002: 2S -355.324525023 Ry :2PP002: 2P* -332.849673748 Ry :2P 002: 2P -312.674733242 Ry :3S 002: 3S -70.068753415 Ry :3PP002: 3P* -60.830895402 Ry :3P 002: 3P -57.070586296 Ry :3DD002: 3D* -40.782456415 Ry :3D 002: 3D -39.996173585 Ry :4S 002: 4S -11.268134869 Ry :4PP002: 4P* -8.094371757 Ry :4P 002: 4P -7.380932952 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854159 0.000000 14883.100806 14888.954965 :RTO002: 2 114.704170 0.000000 226135.409453 226250.113624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4069155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248290 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002945 :DIS : CHARGE DISTANCE ( 0.0007637 for atom 1 spin 1) 0.0005291 :BIG check (qbig,qrms,qtot) 0.255D-03 0.409D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37637 DISTAN 0.0000939 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002832 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.9884 Expected 0.1214 Next 0.1078 All 0.9845 :INFO : Bounds 0.553D-01 0.200D+00 0.927D+00 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.604 RED 0.988 PRED 0.121 NEXT 0.108 :INFO : DMIXM and Projections 0.553D-01 0.108D+00 :DIRP : |BROYD|= 0.272D-03 |PRATT|= 0.149D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.802D-03 |PRATT|= 0.941D-03 ANGLE= 125.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.211 0.000 0.000 -49.211 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.211 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.211000000 partial forces ------- FeTe.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.31830 *10**21 V / m**2 V20 TOT/SRF= -0.27565 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15915 0.00000 0.00000 0.15915 0.00000 0.00000 0.00000 0.15915 0.00000 0.00000 0.15915 0.00000 0.00000 0.00000 -0.31830 0.00000 0.00000 -0.31830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.39589 *10**21 V / m**2 V20 TOT/SRF= -7.27106 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19795 0.00000 0.00000 4.19795 0.00000 0.00000 0.00000 4.19795 0.00000 0.00000 4.19795 0.00000 0.00000 0.00000 -8.39589 0.00000 0.00000 -8.39589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.558 0.000 0.000 810.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400033E-03 :DEN : DENSITY INTEGRALS = -12809.027802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48903 -0.73368 v5,v5c,v5x 0.12968 0.64106 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287217 -3.5287217 -3.5214918 -3.5214918 -3.5201215 :EIG00006: -3.5185209 -2.2576888 -2.2576635 -2.2564510 -2.2563618 :EIG00011: -2.2562001 -2.2562001 -2.2559557 -2.2559557 -2.2548486 :EIG00016: -2.2548067 -0.4891248 -0.3861224 0.0059970 0.1522506 :EIG00021: 0.1875648 0.1875648 0.2048670 0.2764058 0.2764058 :EIG00026: 0.2856016 0.3170459 0.3711774 0.3894719 0.3894719 :EIG00031: 0.4148227 0.4576847 0.5912874 0.5912874 0.6902000 :EIG00036: 0.7932806 0.7966700 0.8608636 0.8608636 0.8678958 :EIG00041: 1.1334137 1.1475596 1.1559509 1.3370342 1.3370342 :EIG00046: 1.3715697 1.4052294 1.4335198 1.4335198 1.4612464 :EIG00051: 1.5464461 1.5464461 1.6408170 1.6982004 1.7050092 :EIG00056: 1.7050092 1.7076681 1.7299019 1.7629213 1.8655682 :EIG00061: 1.9272883 1.9272883 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155773 0.210414 2.00000000 :BAN00023: 23 0.181340 0.225091 2.00000000 :BAN00024: 24 0.209426 0.291373 2.00000000 :BAN00025: 25 0.239020 0.291373 2.00000000 :BAN00026: 26 0.239617 0.322347 2.00000000 :BAN00027: 27 0.264865 0.329375 2.00000000 :BAN00028: 28 0.273288 0.371187 1.96212024 :BAN00029: 29 0.314525 0.400480 1.89175397 :BAN00030: 30 0.315474 0.413734 1.81823061 :BAN00031: 31 0.346143 0.471334 0.21216872 :BAN00032: 32 0.346707 0.484711 0.11572646 :BAN00033: 33 0.420601 0.591287 0.00000000 :BAN00034: 34 0.420717 0.591287 0.00000000 :BAN00035: 35 0.678263 0.857377 0.00000000 :BAN00036: 36 0.679596 0.877198 0.00000000 :BAN00037: 37 0.699374 0.914626 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2613 0.0328 2.1654 4.3541 0.0000 1.3587 1.1958 1.2966 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2016 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.356202 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.444630 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091577950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421074013 Ry :2S 001: 2S -59.345648996 Ry :2PP001: 2P* -51.047756313 Ry :2P 001: 2P -50.130343639 Ry :3S 001: 3S -6.017045056 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.337 0.000 0.000 -859.337 :1S 002: 1S -2322.268259828 Ry :2S 002: 2S -355.324495381 Ry :2PP002: 2P* -332.849643908 Ry :2P 002: 2P -312.674703459 Ry :3S 002: 3S -70.068727756 Ry :3PP002: 3P* -60.830869559 Ry :3P 002: 3P -57.070560695 Ry :3DD002: 3D* -40.782430151 Ry :3D 002: 3D -39.996147398 Ry :4S 002: 4S -11.268119699 Ry :4PP002: 4P* -8.094357377 Ry :4P 002: 4P -7.380919196 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854140 0.000000 14883.101416 14888.955556 :RTO002: 2 114.703958 0.000000 226135.408394 226250.112353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002897 :DIS : CHARGE DISTANCE ( 0.0008122 for atom 1 spin 1) 0.0005510 :BIG check (qbig,qrms,qtot) 0.271D-03 0.431D-03 0.551D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0000960 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002957 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 1.0334 Expected 0.1078 Next 0.1039 All 1.0438 :INFO : Bounds 0.530D-01 0.200D+00 0.962D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.669 RED 1.033 PRED 0.108 NEXT 0.104 :INFO : DMIXM and Projections 0.530D-01 0.104D+00 :DIRP : |BROYD|= 0.316D-04 |PRATT|= 0.148D-03 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.941D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.779 0.000 0.000 -48.779 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.779 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.779000000 partial forces ------- FeTe.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.31845 *10**21 V / m**2 V20 TOT/SRF= -0.27578 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15922 0.00000 0.00000 0.15922 0.00000 0.00000 0.00000 0.15922 0.00000 0.00000 0.15922 0.00000 0.00000 0.00000 -0.31845 0.00000 0.00000 -0.31845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.39584 *10**21 V / m**2 V20 TOT/SRF= -7.27101 0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19792 0.00000 0.00000 4.19792 0.00000 0.00000 0.00000 4.19792 0.00000 0.00000 4.19792 0.00000 0.00000 0.00000 -8.39584 0.00000 0.00000 -8.39584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.476 0.000 0.000 810.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400091E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400091E-03 :DEN : DENSITY INTEGRALS = -12809.027279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48903 -0.73368 v5,v5c,v5x 0.12968 0.64106 -0.51138 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287214 -3.5287214 -3.5214916 -3.5214916 -3.5201205 :EIG00006: -3.5185198 -2.2576920 -2.2576667 -2.2564541 -2.2563650 :EIG00011: -2.2562032 -2.2562032 -2.2559589 -2.2559589 -2.2548518 :EIG00016: -2.2548098 -0.4891252 -0.3861230 0.0059970 0.1522508 :EIG00021: 0.1875650 0.1875650 0.2048671 0.2764058 0.2764058 :EIG00026: 0.2856021 0.3170465 0.3711777 0.3894721 0.3894721 :EIG00031: 0.4148227 0.4576842 0.5912870 0.5912870 0.6901996 :EIG00036: 0.7932806 0.7966701 0.8608635 0.8608635 0.8678956 :EIG00041: 1.1334136 1.1475595 1.1559508 1.3370341 1.3370341 :EIG00046: 1.3715691 1.4052289 1.4335193 1.4335193 1.4612459 :EIG00051: 1.5464458 1.5464458 1.6408166 1.6982001 1.7050089 :EIG00056: 1.7050089 1.7076682 1.7299016 1.7629211 1.8655683 :EIG00061: 1.9272881 1.9272881 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155773 0.210414 2.00000000 :BAN00023: 23 0.181340 0.225091 2.00000000 :BAN00024: 24 0.209426 0.291373 2.00000000 :BAN00025: 25 0.239020 0.291373 2.00000000 :BAN00026: 26 0.239617 0.322348 2.00000000 :BAN00027: 27 0.264865 0.329375 2.00000000 :BAN00028: 28 0.273289 0.371187 1.96212078 :BAN00029: 29 0.314525 0.400480 1.89175297 :BAN00030: 30 0.315474 0.413734 1.81823081 :BAN00031: 31 0.346143 0.471334 0.21216859 :BAN00032: 32 0.346707 0.484711 0.11572684 :BAN00033: 33 0.420602 0.591287 0.00000000 :BAN00034: 34 0.420717 0.591287 0.00000000 :BAN00035: 35 0.678263 0.857377 0.00000000 :BAN00036: 36 0.679595 0.877198 0.00000000 :BAN00037: 37 0.699374 0.914626 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2613 0.0328 2.1654 4.3541 0.0000 1.3587 1.1958 1.2966 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2016 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.355979 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.444551 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091633733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421071762 Ry :2S 001: 2S -59.345648247 Ry :2PP001: 2P* -51.047755407 Ry :2P 001: 2P -50.130342747 Ry :3S 001: 3S -6.017044530 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.267 0.000 0.000 -859.267 :1S 002: 1S -2322.268268796 Ry :2S 002: 2S -355.324503887 Ry :2PP002: 2P* -332.849652532 Ry :2P 002: 2P -312.674712048 Ry :3S 002: 3S -70.068734732 Ry :3PP002: 3P* -60.830876602 Ry :3P 002: 3P -57.070567659 Ry :3DD002: 3D* -40.782437338 Ry :3D 002: 3D -39.996154558 Ry :4S 002: 4S -11.268123815 Ry :4PP002: 4P* -8.094361304 Ry :4P 002: 4P -7.380922971 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854135 0.000000 14883.101381 14888.955516 :RTO002: 2 114.704032 0.000000 226135.408752 226250.112784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002904 :DIS : CHARGE DISTANCE ( 0.0008080 for atom 1 spin 1) 0.0005492 :BIG check (qbig,qrms,qtot) 0.269D-03 0.429D-03 0.549D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37642 DISTAN 0.0000953 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002936 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9928 Expected 0.1039 Next 0.0903 All 0.9926 :INFO : Bounds 0.534D-01 0.200D+00 0.111D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.736 RED 0.993 PRED 0.104 NEXT 0.090 :INFO : DMIXM and Projections 0.534D-01 0.903D-01 :DIRP : |BROYD|= 0.271D-03 |PRATT|= 0.150D-03 ANGLE= 114.1 DEGREES :DIRB : |BROYD|= 0.699D-03 |PRATT|= 0.941D-03 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.791 0.000 0.000 -48.791 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.791 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.791000000 partial forces ------- FeTe.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40865E+00 :EFG001: EFG = -0.30625 *10**21 V / m**2 V20 TOT/SRF= -0.26522 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15312 0.00000 0.00000 0.15312 0.00000 0.00000 0.00000 0.15312 0.00000 0.00000 0.15312 0.00000 0.00000 0.00000 -0.30625 0.00000 0.00000 -0.30625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.41968 *10**21 V / m**2 V20 TOT/SRF= -7.29166 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20984 0.00000 0.00000 4.20984 0.00000 0.00000 0.00000 4.20984 0.00000 0.00000 4.20984 0.00000 0.00000 0.00000 -8.41968 0.00000 0.00000 -8.41968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.616 0.000 0.000 811.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399748E-03 :DEN : DENSITY INTEGRALS = -12809.028236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48903 -0.73368 v5,v5c,v5x 0.12969 0.64106 -0.51137 :VZERY:v0,v0c,v0x -0.68538 0.00000 -0.68538 v5,v5c,v5x -0.68538 0.00000 -0.68538 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287213 -3.5287213 -3.5214914 -3.5214914 -3.5201262 :EIG00006: -3.5185256 -2.2576848 -2.2576595 -2.2564468 -2.2563577 :EIG00011: -2.2561940 -2.2561940 -2.2559496 -2.2559496 -2.2548418 :EIG00016: -2.2547998 -0.4891266 -0.3861245 0.0059970 0.1522500 :EIG00021: 0.1875619 0.1875619 0.2048673 0.2764032 0.2764032 :EIG00026: 0.2855991 0.3170424 0.3711777 0.3894705 0.3894705 :EIG00031: 0.4148244 0.4576875 0.5912865 0.5912865 0.6901973 :EIG00036: 0.7932781 0.7966681 0.8608635 0.8608635 0.8678936 :EIG00041: 1.1334135 1.1475600 1.1559496 1.3370322 1.3370322 :EIG00046: 1.3715707 1.4052298 1.4335195 1.4335195 1.4612447 :EIG00051: 1.5464463 1.5464463 1.6408151 1.6981987 1.7050089 :EIG00056: 1.7050089 1.7076662 1.7299028 1.7629185 1.8655672 :EIG00061: 1.9272880 1.9272880 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155773 0.210414 2.00000000 :BAN00023: 23 0.181338 0.225089 2.00000000 :BAN00024: 24 0.209426 0.291370 2.00000000 :BAN00025: 25 0.239018 0.291370 2.00000000 :BAN00026: 26 0.239615 0.322344 2.00000000 :BAN00027: 27 0.264864 0.329374 2.00000000 :BAN00028: 28 0.273286 0.371187 1.96211930 :BAN00029: 29 0.314523 0.400479 1.89174324 :BAN00030: 30 0.315472 0.413732 1.81823127 :BAN00031: 31 0.346140 0.471333 0.21217937 :BAN00032: 32 0.346704 0.484711 0.11572682 :BAN00033: 33 0.420600 0.591286 0.00000000 :BAN00034: 34 0.420716 0.591286 0.00000000 :BAN00035: 35 0.678262 0.857377 0.00000000 :BAN00036: 36 0.679595 0.877198 0.00000000 :BAN00037: 37 0.699374 0.914624 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2613 0.0328 2.1654 4.3541 0.0000 1.3587 1.1957 1.2966 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2016 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.357659 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.443985 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091525375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421083471 Ry :2S 001: 2S -59.345645601 Ry :2PP001: 2P* -51.047754081 Ry :2P 001: 2P -50.130341305 Ry :3S 001: 3S -6.017046056 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.096 0.000 0.000 -860.096 :1S 002: 1S -2322.268260198 Ry :2S 002: 2S -355.324492809 Ry :2PP002: 2P* -332.849641951 Ry :2P 002: 2P -312.674701322 Ry :3S 002: 3S -70.068720770 Ry :3PP002: 3P* -60.830862740 Ry :3P 002: 3P -57.070553753 Ry :3DD002: 3D* -40.782423633 Ry :3D 002: 3D -39.996140827 Ry :4S 002: 4S -11.268112904 Ry :4PP002: 4P* -8.094350819 Ry :4P 002: 4P -7.380912798 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854159 0.000000 14883.102223 14888.956381 :RTO002: 2 114.703854 0.000000 226135.408938 226250.112792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003008 :DIS : CHARGE DISTANCE ( 0.0008124 for atom 1 spin 1) 0.0005566 :BIG check (qbig,qrms,qtot) 0.271D-03 0.433D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003012 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 1.0380 Expected 0.0903 Next 0.0876 All 1.0265 :INFO : Bounds 0.520D-01 0.200D+00 0.114D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.799 RED 1.038 PRED 0.090 NEXT 0.088 :INFO : DMIXM and Projections 0.520D-01 0.876D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.155D-03 ANGLE= 118.5 DEGREES :DIRB : |BROYD|= 0.385D-03 |PRATT|= 0.942D-03 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.480 0.000 0.000 -48.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.480000000 partial forces ------- FeTe.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40864E+00 :EFG001: EFG = -0.29912 *10**21 V / m**2 V20 TOT/SRF= -0.25905 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14956 0.00000 0.00000 0.14956 0.00000 0.00000 0.00000 0.14956 0.00000 0.00000 0.14956 0.00000 0.00000 0.00000 -0.29912 0.00000 0.00000 -0.29912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.43363 *10**21 V / m**2 V20 TOT/SRF= -7.30373 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21681 0.00000 0.00000 4.21681 0.00000 0.00000 0.00000 4.21681 0.00000 0.00000 4.21681 0.00000 0.00000 0.00000 -8.43363 0.00000 0.00000 -8.43363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.146 0.000 0.000 812.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399563E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399563E-03 :DEN : DENSITY INTEGRALS = -12809.028226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22270 -0.48903 -0.73367 v5,v5c,v5x 0.12969 0.64106 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01099 0.71249 -0.70150 v5,v5c,v5x 0.01099 0.71249 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287233 -3.5287233 -3.5214935 -3.5214935 -3.5201313 :EIG00006: -3.5185306 -2.2576830 -2.2576577 -2.2564449 -2.2563558 :EIG00011: -2.2561909 -2.2561909 -2.2559465 -2.2559465 -2.2548383 :EIG00016: -2.2547963 -0.4891275 -0.3861256 0.0059968 0.1522487 :EIG00021: 0.1875593 0.1875593 0.2048661 0.2764010 0.2764010 :EIG00026: 0.2855962 0.3170387 0.3711758 0.3894687 0.3894687 :EIG00031: 0.4148235 0.4576887 0.5912852 0.5912852 0.6901958 :EIG00036: 0.7932761 0.7966665 0.8608634 0.8608634 0.8678923 :EIG00041: 1.1334130 1.1475599 1.1559485 1.3370311 1.3370311 :EIG00046: 1.3715710 1.4052299 1.4335192 1.4335192 1.4612440 :EIG00051: 1.5464461 1.5464461 1.6408138 1.6981975 1.7050087 :EIG00056: 1.7050087 1.7076650 1.7299029 1.7629169 1.8655664 :EIG00061: 1.9272876 1.9272876 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155772 0.210414 2.00000000 :BAN00023: 23 0.181336 0.225087 2.00000000 :BAN00024: 24 0.209425 0.291367 2.00000000 :BAN00025: 25 0.239016 0.291367 2.00000000 :BAN00026: 26 0.239613 0.322341 2.00000000 :BAN00027: 27 0.264862 0.329372 2.00000000 :BAN00028: 28 0.273284 0.371185 1.96211744 :BAN00029: 29 0.314520 0.400477 1.89174265 :BAN00030: 30 0.315470 0.413731 1.81823123 :BAN00031: 31 0.346137 0.471332 0.21218373 :BAN00032: 32 0.346701 0.484710 0.11572495 :BAN00033: 33 0.420598 0.591285 0.00000000 :BAN00034: 34 0.420714 0.591285 0.00000000 :BAN00035: 35 0.678261 0.857377 0.00000000 :BAN00036: 36 0.679594 0.877197 0.00000000 :BAN00037: 37 0.699374 0.914623 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2613 0.0328 2.1654 4.3541 0.0000 1.3587 1.1957 1.2966 2.4103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2016 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.358528 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.443706 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091555672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421093518 Ry :2S 001: 2S -59.345647958 Ry :2PP001: 2P* -51.047757172 Ry :2P 001: 2P -50.130344331 Ry :3S 001: 3S -6.017049123 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.474 0.000 0.000 -860.474 :1S 002: 1S -2322.268262614 Ry :2S 002: 2S -355.324493309 Ry :2PP002: 2P* -332.849642857 Ry :2P 002: 2P -312.674702108 Ry :3S 002: 3S -70.068718182 Ry :3PP002: 3P* -60.830860271 Ry :3P 002: 3P -57.070551189 Ry :3DD002: 3D* -40.782421384 Ry :3D 002: 3D -39.996138539 Ry :4S 002: 4S -11.268109647 Ry :4PP002: 4P* -8.094347656 Ry :4P 002: 4P -7.380909691 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854165 0.000000 14883.102737 14888.956902 :RTO002: 2 114.703778 0.000000 226135.409338 226250.113116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003121 :DIS : CHARGE DISTANCE ( 0.0008272 for atom 1 spin 1) 0.0005696 :BIG check (qbig,qrms,qtot) 0.276D-03 0.442D-03 0.570D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37660 DISTAN 0.0001032 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003063 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.0240 Expected 0.0876 Next 0.0579 All 1.0175 :INFO : Bounds 0.511D-01 0.200D+00 0.173D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.862 RED 1.024 PRED 0.088 NEXT 0.058 :INFO : DMIXM and Projections 0.511D-01 0.579D-01 :DIRP : |BROYD|= 0.480D-03 |PRATT|= 0.160D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.942D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4068206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.328 0.000 0.000 -48.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.328000000 partial forces ------- FeTe.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40863E+00 :EFG001: EFG = -0.31393 *10**21 V / m**2 V20 TOT/SRF= -0.27187 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15696 0.00000 0.00000 0.15696 0.00000 0.00000 0.00000 0.15696 0.00000 0.00000 0.15696 0.00000 0.00000 0.00000 -0.31393 0.00000 0.00000 -0.31393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.40611 *10**21 V / m**2 V20 TOT/SRF= -7.27990 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20305 0.00000 0.00000 4.20305 0.00000 0.00000 0.00000 4.20305 0.00000 0.00000 4.20305 0.00000 0.00000 0.00000 -8.40611 0.00000 0.00000 -8.40611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.498 0.000 0.000 813.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401463E-03 :DEN : DENSITY INTEGRALS = -12809.030629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64108 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22271 -0.48903 -0.73368 v5,v5c,v5x 0.12971 0.64108 -0.51138 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70150 v5,v5c,v5x 0.01099 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287082 -3.5287082 -3.5214781 -3.5214781 -3.5200933 :EIG00006: -3.5184926 -2.2576810 -2.2576557 -2.2564431 -2.2563539 :EIG00011: -2.2561917 -2.2561917 -2.2559473 -2.2559473 -2.2548400 :EIG00016: -2.2547980 -0.4891291 -0.3861273 0.0059999 0.1522516 :EIG00021: 0.1875689 0.1875689 0.2048676 0.2764079 0.2764079 :EIG00026: 0.2856180 0.3170619 0.3711865 0.3894799 0.3894799 :EIG00031: 0.4148294 0.4576945 0.5912944 0.5912944 0.6901924 :EIG00036: 0.7932785 0.7966753 0.8608625 0.8608625 0.8678942 :EIG00041: 1.1334190 1.1475643 1.1559549 1.3370271 1.3370271 :EIG00046: 1.3715760 1.4052320 1.4335231 1.4335231 1.4612377 :EIG00051: 1.5464503 1.5464503 1.6408163 1.6982039 1.7050089 :EIG00056: 1.7050089 1.7076655 1.7299049 1.7629150 1.8655695 :EIG00061: 1.9272898 1.9272898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155776 0.210422 2.00000000 :BAN00023: 23 0.181342 0.225088 2.00000000 :BAN00024: 24 0.209435 0.291377 2.00000000 :BAN00025: 25 0.239028 0.291377 2.00000000 :BAN00026: 26 0.239626 0.322363 2.00000000 :BAN00027: 27 0.264868 0.329389 2.00000000 :BAN00028: 28 0.273296 0.371196 1.96212140 :BAN00029: 29 0.314537 0.400486 1.89175873 :BAN00030: 30 0.315484 0.413737 1.81824164 :BAN00031: 31 0.346157 0.471343 0.21214143 :BAN00032: 32 0.346721 0.484721 0.11573681 :BAN00033: 33 0.420616 0.591294 0.00000000 :BAN00034: 34 0.420732 0.591294 0.00000000 :BAN00035: 35 0.678267 0.857382 0.00000000 :BAN00036: 36 0.679600 0.877201 0.00000000 :BAN00037: 37 0.699378 0.914624 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86535 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2612 0.0328 2.1654 4.3541 0.0000 1.3586 1.1958 1.2966 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4570 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2015 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.352115 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7558 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.442816 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.091083436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421027844 Ry :2S 001: 2S -59.345603953 Ry :2PP001: 2P* -51.047710620 Ry :2P 001: 2P -50.130298011 Ry :3S 001: 3S -6.017024701 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.439 0.000 0.000 -861.439 :1S 002: 1S -2322.268232324 Ry :2S 002: 2S -355.324470893 Ry :2PP002: 2P* -332.849618792 Ry :2P 002: 2P -312.674678530 Ry :3S 002: 3S -70.068709108 Ry :3PP002: 3P* -60.830850652 Ry :3P 002: 3P -57.070542059 Ry :3DD002: 3D* -40.782410776 Ry :3D 002: 3D -39.996128114 Ry :4S 002: 4S -11.268109062 Ry :4PP002: 4P* -8.094347174 Ry :4P 002: 4P -7.380909356 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854260 0.000000 14883.101345 14888.955605 :RTO002: 2 114.704178 0.000000 226135.408174 226250.112352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4068206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002817 :DIS : CHARGE DISTANCE ( 0.0006744 for atom 1 spin 1) 0.0004781 :BIG check (qbig,qrms,qtot) 0.225D-03 0.365D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002596 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.8603 Expected 0.0579 Next 0.0653 All 0.8481 :INFO : Bounds 0.603D-01 0.200D+00 0.153D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 4.925 RED 0.860 PRED 0.058 NEXT 0.065 :INFO : DMIXM and Projections 0.603D-01 0.653D-01 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.166D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.988D-03 |PRATT|= 0.942D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.941 0.000 0.000 -47.941 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.941 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.941000000 partial forces ------- FeTe.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40862E+00 :EFG001: EFG = -0.31696 *10**21 V / m**2 V20 TOT/SRF= -0.27449 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15848 0.00000 0.00000 0.15848 0.00000 0.00000 0.00000 0.15848 0.00000 0.00000 0.15848 0.00000 0.00000 0.00000 -0.31696 0.00000 0.00000 -0.31696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10669E+00 :EFG002: EFG = -8.40002 *10**21 V / m**2 V20 TOT/SRF= -7.27463 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20001 0.00000 0.00000 4.20001 0.00000 0.00000 0.00000 4.20001 0.00000 0.00000 4.20001 0.00000 0.00000 0.00000 -8.40002 0.00000 0.00000 -8.40002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.616 0.000 0.000 813.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402223E-03 :DEN : DENSITY INTEGRALS = -12809.031226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22270 -0.48902 -0.73369 v5,v5c,v5x 0.12971 0.64109 -0.51138 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01099 0.71248 -0.70150 v5,v5c,v5x 0.01099 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5287007 -3.5287007 -3.5214705 -3.5214705 -3.5200785 :EIG00006: -3.5184777 -2.2576823 -2.2576570 -2.2564444 -2.2563552 :EIG00011: -2.2561936 -2.2561936 -2.2559492 -2.2559492 -2.2548422 :EIG00016: -2.2548002 -0.4891296 -0.3861280 0.0060013 0.1522553 :EIG00021: 0.1875742 0.1875742 0.2048712 0.2764114 0.2764114 :EIG00026: 0.2856269 0.3170718 0.3711931 0.3894849 0.3894849 :EIG00031: 0.4148340 0.4576949 0.5912970 0.5912970 0.6901921 :EIG00036: 0.7932803 0.7966782 0.8608628 0.8608628 0.8678951 :EIG00041: 1.1334209 1.1475652 1.1559557 1.3370271 1.3370271 :EIG00046: 1.3715755 1.4052314 1.4335229 1.4335229 1.4612362 :EIG00051: 1.5464510 1.5464510 1.6408158 1.6982047 1.7050086 :EIG00056: 1.7050086 1.7076674 1.7299053 1.7629150 1.8655711 :EIG00061: 1.9272904 1.9272904 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155778 0.210426 2.00000000 :BAN00023: 23 0.181344 0.225089 2.00000000 :BAN00024: 24 0.209438 0.291382 2.00000000 :BAN00025: 25 0.239035 0.291382 2.00000000 :BAN00026: 26 0.239633 0.322372 2.00000000 :BAN00027: 27 0.264874 0.329396 2.00000000 :BAN00028: 28 0.273303 0.371202 1.96212721 :BAN00029: 29 0.314546 0.400490 1.89175676 :BAN00030: 30 0.315492 0.413740 1.81824726 :BAN00031: 31 0.346167 0.471348 0.21213990 :BAN00032: 32 0.346730 0.484724 0.11574507 :BAN00033: 33 0.420624 0.591297 0.00000000 :BAN00034: 34 0.420739 0.591297 0.00000000 :BAN00035: 35 0.678269 0.857383 0.00000000 :BAN00036: 36 0.679602 0.877202 0.00000000 :BAN00037: 37 0.699379 0.914625 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86536 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5195 6.2611 0.0328 2.1654 4.3541 0.0000 1.3586 1.1958 1.2966 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2014 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.350054 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6053 1.1505 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1052 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7413 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.442399 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090892616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.421007502 Ry :2S 001: 2S -59.345589177 Ry :2PP001: 2P* -51.047695207 Ry :2P 001: 2P -50.130282657 Ry :3S 001: 3S -6.017014330 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.500 0.000 0.000 -861.500 :1S 002: 1S -2322.268226623 Ry :2S 002: 2S -355.324467510 Ry :2PP002: 2P* -332.849614936 Ry :2P 002: 2P -312.674674814 Ry :3S 002: 3S -70.068709331 Ry :3PP002: 3P* -60.830850729 Ry :3P 002: 3P -57.070542261 Ry :3DD002: 3D* -40.782410597 Ry :3D 002: 3D -39.996127983 Ry :4S 002: 4S -11.268110943 Ry :4PP002: 4P* -8.094349022 Ry :4P 002: 4P -7.380911196 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854256 0.000000 14883.101070 14888.955326 :RTO002: 2 114.704280 0.000000 226135.408002 226250.112282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001826 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002645 :DIS : CHARGE DISTANCE ( 0.0006146 for atom 1 spin 1) 0.0004395 :BIG check (qbig,qrms,qtot) 0.205D-03 0.335D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37652 DISTAN 0.0000845 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002401 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.9319 Expected 0.0653 Next 0.0596 All 0.9255 :INFO : Bounds 0.651D-01 0.200D+00 0.168D+01 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 4.983 RED 0.932 PRED 0.065 NEXT 0.060 :INFO : DMIXM and Projections 0.651D-01 0.596D-01 :DIRP : |BROYD|= 0.415D-03 |PRATT|= 0.171D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.943D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4067481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.884 0.000 0.000 -47.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.884000000 partial forces ------- FeTe.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40864E+00 :EFG001: EFG = -0.31746 *10**21 V / m**2 V20 TOT/SRF= -0.27493 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15873 0.00000 0.00000 0.15873 0.00000 0.00000 0.00000 0.15873 0.00000 0.00000 0.15873 0.00000 0.00000 0.00000 -0.31746 0.00000 0.00000 -0.31746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10668E+00 :EFG002: EFG = -8.39585 *10**21 V / m**2 V20 TOT/SRF= -7.27102 0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.19793 0.00000 0.00000 4.19793 0.00000 0.00000 0.00000 4.19793 0.00000 0.00000 4.19793 0.00000 0.00000 0.00000 -8.39585 0.00000 0.00000 -8.39585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.367 0.000 0.000 812.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449432E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403809E-03 :DEN : DENSITY INTEGRALS = -12809.032425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48898 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22268 -0.48898 -0.73369 v5,v5c,v5x 0.12969 0.64106 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01098 0.71248 -0.70150 v5,v5c,v5x 0.01098 0.71248 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286843 -3.5286843 -3.5214541 -3.5214541 -3.5200533 :EIG00006: -3.5184525 -2.2576837 -2.2576584 -2.2564457 -2.2563566 :EIG00011: -2.2561960 -2.2561960 -2.2559517 -2.2559517 -2.2548450 :EIG00016: -2.2548030 -0.4891285 -0.3861269 0.0060040 0.1522688 :EIG00021: 0.1875877 0.1875877 0.2048847 0.2764203 0.2764203 :EIG00026: 0.2856428 0.3170916 0.3712111 0.3894952 0.3894952 :EIG00031: 0.4148467 0.4576906 0.5912998 0.5912998 0.6901957 :EIG00036: 0.7932873 0.7966826 0.8608653 0.8608653 0.8678985 :EIG00041: 1.1334238 1.1475644 1.1559528 1.3370319 1.3370319 :EIG00046: 1.3715688 1.4052272 1.4335187 1.4335187 1.4612375 :EIG00051: 1.5464501 1.5464501 1.6408120 1.6982026 1.7050076 :EIG00056: 1.7050076 1.7076767 1.7299046 1.7629183 1.8655757 :EIG00061: 1.9272902 1.9272902 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155783 0.210430 2.00000000 :BAN00023: 23 0.181350 0.225093 2.00000000 :BAN00024: 24 0.209441 0.291394 2.00000000 :BAN00025: 25 0.239051 0.291394 2.00000000 :BAN00026: 26 0.239648 0.322392 2.00000000 :BAN00027: 27 0.264890 0.329406 2.00000000 :BAN00028: 28 0.273319 0.371220 1.96214173 :BAN00029: 29 0.314566 0.400500 1.89169799 :BAN00030: 30 0.315511 0.413750 1.81824669 :BAN00031: 31 0.346185 0.471355 0.21215539 :BAN00032: 32 0.346749 0.484730 0.11575821 :BAN00033: 33 0.420638 0.591300 0.00000000 :BAN00034: 34 0.420753 0.591300 0.00000000 :BAN00035: 35 0.678271 0.857383 0.00000000 :BAN00036: 36 0.679603 0.877203 0.00000000 :BAN00037: 37 0.699380 0.914630 0.00000000 Energy to separate low and high energystates: -0.04400 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86537 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2610 0.0328 2.1654 4.3541 0.0000 1.3586 1.1958 1.2966 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4873 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1293 0.4574 0.1818 6.2013 0.3013 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.347592 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7559 9.9766 0.0152 0.6053 1.1506 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1051 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7414 0.1772 0.0544 0.2599 0.0150 0.2922 :VZZ002: EFG INSIDE SPHERE 2 = -8.441926 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.090432864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420987339 Ry :2S 001: 2S -59.345572189 Ry :2PP001: 2P* -51.047677993 Ry :2P 001: 2P -50.130265464 Ry :3S 001: 3S -6.016994896 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.495 0.000 0.000 -860.495 :1S 002: 1S -2322.268211352 Ry :2S 002: 2S -355.324456891 Ry :2PP002: 2P* -332.849603366 Ry :2P 002: 2P -312.674663527 Ry :3S 002: 3S -70.068706296 Ry :3PP002: 3P* -60.830847378 Ry :3P 002: 3P -57.070539191 Ry :3DD002: 3D* -40.782406690 Ry :3D 002: 3D -39.996124180 Ry :4S 002: 4S -11.268112731 Ry :4PP002: 4P* -8.094350862 Ry :4P 002: 4P -7.380913112 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854152 0.000000 14883.101208 14888.955359 :RTO002: 2 114.704142 0.000000 226135.407539 226250.111681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4067481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002219 :DIS : CHARGE DISTANCE ( 0.0005144 for atom 1 spin 1) 0.0003682 :BIG check (qbig,qrms,qtot) 0.171D-03 0.280D-03 0.368D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0000709 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001984 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.532D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.8326 Expected 0.0596 Next 0.1587 All 0.8267 :INFO : Bounds 0.788D-01 0.200D+00 0.630D+00 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 5.315 RED 0.833 PRED 0.060 NEXT 0.159 :INFO : DMIXM and Projections 0.788D-01 0.159D+00 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.185D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.945D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4065513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.128 0.000 0.000 -48.128 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.128 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.128000000 partial forces ------- FeTe.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40866E+00 :EFG001: EFG = -0.33144 *10**21 V / m**2 V20 TOT/SRF= -0.28703 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16572 0.00000 0.00000 0.16572 0.00000 0.00000 0.00000 0.16572 0.00000 0.00000 0.16572 0.00000 0.00000 0.00000 -0.33144 0.00000 0.00000 -0.33144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10668E+00 :EFG002: EFG = -8.35937 *10**21 V / m**2 V20 TOT/SRF= -7.23943 0.01391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17969 0.00000 0.00000 4.17969 0.00000 0.00000 0.00000 4.17969 0.00000 0.00000 4.17969 0.00000 0.00000 0.00000 -8.35937 0.00000 0.00000 -8.35937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.450 0.000 0.000 808.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4410947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4410947E-03 :DEN : DENSITY INTEGRALS = -12809.038033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48886 0.64100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22260 -0.48886 -0.73373 v5,v5c,v5x 0.12963 0.64100 -0.51137 :VZERY:v0,v0c,v0x -0.68537 0.00000 -0.68537 v5,v5c,v5x -0.68537 0.00000 -0.68537 :VZERX:v0,v0c,v0x 0.01097 0.71247 -0.70150 v5,v5c,v5x 0.01097 0.71247 -0.70150 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5250 E(BOTTOM)= -3.550 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5286121 -3.5286121 -3.5213814 -3.5213814 -3.5199330 :EIG00006: -3.5183320 -2.2576900 -2.2576647 -2.2564521 -2.2563630 :EIG00011: -2.2562086 -2.2562086 -2.2559642 -2.2559642 -2.2548596 :EIG00016: -2.2548176 -0.4891261 -0.3861248 0.0060152 0.1523195 :EIG00021: 0.1876435 0.1876435 0.2049340 0.2764574 0.2764574 :EIG00026: 0.2857171 0.3171810 0.3712855 0.3895411 0.3895411 :EIG00031: 0.4148974 0.4576785 0.5913173 0.5913173 0.6902064 :EIG00036: 0.7933156 0.7967055 0.8608720 0.8608720 0.8679123 :EIG00041: 1.1334388 1.1475653 1.1559472 1.3370460 1.3370460 :EIG00046: 1.3715477 1.4052136 1.4335064 1.4335064 1.4612369 :EIG00051: 1.5464496 1.5464496 1.6408016 1.6982001 1.7050040 :EIG00056: 1.7050040 1.7077106 1.7299031 1.7629294 1.8655946 :EIG00061: 1.9272910 1.9272910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155804 0.210451 2.00000000 :BAN00023: 23 0.181377 0.225107 2.00000000 :BAN00024: 24 0.209460 0.291447 2.00000000 :BAN00025: 25 0.239118 0.291447 2.00000000 :BAN00026: 26 0.239714 0.322481 2.00000000 :BAN00027: 27 0.264955 0.329455 2.00000000 :BAN00028: 28 0.273389 0.371295 1.96220277 :BAN00029: 29 0.314653 0.400541 1.89150850 :BAN00030: 30 0.315593 0.413788 1.81826950 :BAN00031: 31 0.346270 0.471389 0.21219576 :BAN00032: 32 0.346833 0.484759 0.11582346 :BAN00033: 33 0.420702 0.591317 0.00000000 :BAN00034: 34 0.420817 0.591317 0.00000000 :BAN00035: 35 0.678283 0.857386 0.00000000 :BAN00036: 36 0.679615 0.877210 0.00000000 :BAN00037: 37 0.699386 0.914649 0.00000000 Energy to separate low and high energystates: -0.04398 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86544 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4503 6.5194 6.2605 0.0328 2.1654 4.3541 0.0000 1.3584 1.1957 1.2967 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0800 -0.4410 6.0621 -3.4872 0.0597 -0.4571 0.0064 -0.7422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3703 0.1294 0.4574 0.1819 6.2008 0.3014 0.0265 0.2241 :VZZ001: EFG INSIDE SPHERE 1 = -0.334107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7561 9.9766 0.0152 0.6054 1.1507 0.0000 1.9959 1.9936 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 0.0002 -2.1048 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1264 0.1497 1.7416 0.1772 0.0544 0.2600 0.0150 0.2923 :VZZ002: EFG INSIDE SPHERE 2 = -8.439749 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.088464512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8558127831 = 26.169940785 sum_i Sigma_oo(i)*n(i)/2= 81.8883764171 *n/2= 81.933613064 :EORB -0.746422939304 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.420864883 Ry :2S 001: 2S -59.345475273 Ry :2PP001: 2P* -51.047578605 Ry :2P 001: 2P -50.130166305 Ry :3S 001: 3S -6.016904764 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.268 0.000 0.000 -857.268 :1S 002: 1S -2322.268144595 Ry :2S 002: 2S -355.324411500 Ry :2PP002: 2P* -332.849553597 Ry :2P 002: 2P -312.674615057 Ry :3S 002: 3S -70.068695586 Ry :3PP002: 3P* -60.830835236 Ry :3P 002: 3P -57.070528319 Ry :3DD002: 3D* -40.782392017 Ry :3D 002: 3D -39.996109980 Ry :4S 002: 4S -11.268122671 Ry :4PP002: 4P* -8.094360901 Ry :4P 002: 4P -7.380923397 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853865 0.000000 14883.100626 14888.954491 :RTO002: 2 114.704051 0.000000 226135.405262 226250.109313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4065513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0000796 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.265D-04 0.505D-04 0.709D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37649 DISTAN 0.0000277 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000249 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.2902 Expected 0.1587 Next 0.9723 All 0.1413 :INFO : Bounds 0.158D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.741 RED 0.290 PRED 0.159 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.841D-04 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.174D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4065624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.275031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.818 0.000 0.000 -48.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.818000000 partial forces