------- FeTe.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44220E+00 :EFG001: EFG = 0.34942 *10**21 V / m**2 V20 TOT/SRF= 0.30261 0.04711 V22 TOT/SRF= 0.00000 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 = 0.85310E-01 :EFG002: EFG = -10.02955 *10**21 V / m**2 V20 TOT/SRF= -8.68585 -0.00131 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.01478 0.00000 0.00000 5.01478 0.00000 0.00000 0.00000 5.01478 0.00000 0.00000 5.01478 0.00000 0.00000 0.00000 -10.02955 0.00000 0.00000 -10.02955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 540.881 0.000 0.000 540.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4742896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4742896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244994E-03 :DEN : DENSITY INTEGRALS = -12810.343769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40735 0.59853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13876 -0.40735 -0.73141 v5,v5c,v5x 0.08909 0.59853 -0.50944 :VZERY:v0,v0c,v0x -0.68275 0.00000 -0.68275 v5,v5c,v5x -0.68275 0.00000 -0.68275 :VZERX:v0,v0c,v0x 0.00594 0.70423 -0.69829 v5,v5c,v5x 0.00594 0.70423 -0.69829 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4300 E(BOTTOM)= -3.455 E(TOP)= -3.405 LOCAL ORBITAL :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.150 E(TOP)= 0.580 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3100 E(BOTTOM)= -2.420 E(TOP)= -2.200 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4340763 -3.4340763 -3.4274654 -3.4266280 -3.4266280 :EIG00006: -3.4257903 -2.2896741 -2.2896497 -2.2886201 -2.2885361 :EIG00011: -2.2870665 -2.2870665 -2.2868178 -2.2868178 -2.2855729 :EIG00016: -2.2855306 -0.4982534 -0.3980098 0.0135763 0.2036161 :EIG00021: 0.2352416 0.2352416 0.2849753 0.2944276 0.2944276 :EIG00026: 0.3482526 0.3877252 0.4480470 0.4480470 0.4541040 :EIG00031: 0.4602794 0.5051982 0.6078080 0.6078080 0.6944873 :EIG00036: 0.8086843 0.8127107 0.8698264 0.8733638 0.8733638 :EIG00041: 1.1397040 1.1514339 1.1586355 1.3477982 1.3477982 :EIG00046: 1.3537275 1.3918336 1.4209354 1.4209354 1.4595267 :EIG00051: 1.5444377 1.5444377 1.6312774 1.6918831 1.6993929 :EIG00056: 1.6993929 1.7185770 1.7316773 1.7643684 1.8707775 :EIG00061: 1.9315418 1.9315418 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149297 0.237784 2.00000000 :BAN00023: 23 0.210035 0.290531 2.00000000 :BAN00024: 24 0.219502 0.325784 2.00000000 :BAN00025: 25 0.289525 0.361118 2.00000000 :BAN00026: 26 0.310466 0.370507 2.00000000 :BAN00027: 27 0.333552 0.395744 2.00000000 :BAN00028: 28 0.335681 0.448411 1.99948983 :BAN00029: 29 0.396804 0.460272 1.79339110 :BAN00030: 30 0.398745 0.462958 1.64801856 :BAN00031: 31 0.428082 0.510144 0.36587816 :BAN00032: 32 0.429246 0.518651 0.19322235 :BAN00033: 33 0.481798 0.607808 0.00000000 :BAN00034: 34 0.487225 0.607808 0.00000000 :BAN00035: 35 0.689513 0.860781 0.00000000 :BAN00036: 36 0.694748 0.880916 0.00000000 :BAN00037: 37 0.720568 0.928373 0.00000000 Energy to separate low and high energystates: -0.03642 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.94009 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46045 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4737 6.1993 0.0323 2.1554 4.3183 0.0000 1.3254 1.1701 1.3178 2.3861 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -0.4517 6.0532 -3.3987 0.0489 -0.4818 0.0061 -0.7568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3449 0.1411 0.4206 0.2125 6.1504 0.3679 0.0262 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = 0.556361 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.128631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2844 1.8513 9.9745 0.0159 0.6354 1.2159 0.0000 1.9952 1.9932 1.9948 3.9913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1856 -0.4081 0.0090 -0.4763 9.9233 -2.2875 0.0002 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0989 0.1754 1.8423 0.2011 0.0512 0.3202 0.0157 0.3581 :VZZ002: EFG INSIDE SPHERE 2 = -7.640540 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.571356846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334198912 Ry :2S 001: 2S -59.249738281 Ry :2PP001: 2P* -50.952956131 Ry :2P 001: 2P -50.035445396 Ry :3S 001: 3S -5.921078439 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 686.233 0.000 0.000 -686.233 :1S 002: 1S -2322.303715206 Ry :2S 002: 2S -355.358792575 Ry :2PP002: 2P* -332.884098593 Ry :2P 002: 2P -312.709107685 Ry :3S 002: 3S -70.102434197 Ry :3PP002: 3P* -60.864607442 Ry :3P 002: 3P -57.104265325 Ry :3DD002: 3D* -40.816164291 Ry :3D 002: 3D -40.029871874 Ry :4S 002: 4S -11.300512370 Ry :4PP002: 4P* -8.126628245 Ry :4P 002: 4P -7.413096509 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.272160 0.000000 14883.015750 14888.287910 :RTO002: 2 115.727206 0.000000 226135.583938 226251.311144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4878962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1268513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.1263141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2936024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1666734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1332365 :DIS : CHARGE DISTANCE ( 0.1666734 for atom 1 spin 1) 0.1499550 :BIG check (qbig,qrms,qtot) 0.556D-01 0.107D+00 0.150D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35597 DISTAN 0.0167648 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0283602 :REDuction and DMIX in Broyd: 0.8409 0.1682 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2986041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3665743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9841236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.331711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.352 0.000 0.000 -145.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.352000000 partial forces ------- FeTe.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43836E+00 :EFG001: EFG = 0.35136 *10**21 V / m**2 V20 TOT/SRF= 0.30429 0.04300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17568 0.00000 0.00000 -0.17568 0.00000 0.00000 0.00000 -0.17568 0.00000 0.00000 -0.17568 0.00000 0.00000 0.00000 0.35136 0.00000 0.00000 0.35136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.86935E-01 :EFG002: EFG = -9.96764 *10**21 V / m**2 V20 TOT/SRF= -8.63223 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.98382 0.00000 0.00000 4.98382 0.00000 0.00000 0.00000 4.98382 0.00000 0.00000 4.98382 0.00000 0.00000 0.00000 -9.96764 0.00000 0.00000 -9.96764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 656.133 0.000 0.000 656.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4736860E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4736860E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5210056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5210056E-03 :DEN : DENSITY INTEGRALS = -12810.219058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.41398 0.60321 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.14513 -0.41398 -0.73115 v5,v5c,v5x 0.09336 0.60321 -0.50985 :VZERY:v0,v0c,v0x -0.68287 0.00000 -0.68287 v5,v5c,v5x -0.68287 0.00000 -0.68287 :VZERX:v0,v0c,v0x 0.00609 0.70453 -0.69844 v5,v5c,v5x 0.00609 0.70453 -0.69844 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4400 E(BOTTOM)= -3.465 E(TOP)= -3.415 LOCAL ORBITAL :E2_0001: E( 2)= 0.3550 E(BOTTOM)= 0.140 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3050 E(BOTTOM)= -2.410 E(TOP)= -2.200 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4423844 -3.4423844 -3.4356231 -3.4349486 -3.4349486 :EIG00006: -3.4339531 -2.2867819 -2.2867578 -2.2857219 -2.2856365 :EIG00011: -2.2842695 -2.2842695 -2.2840219 -2.2840219 -2.2827932 :EIG00016: -2.2827514 -0.4975326 -0.3971614 0.0129903 0.1992666 :EIG00021: 0.2313226 0.2313226 0.2778459 0.2936206 0.2936206 :EIG00026: 0.3426886 0.3816957 0.4420708 0.4420708 0.4524432 :EIG00031: 0.4543891 0.4972239 0.6059674 0.6059674 0.6937794 :EIG00036: 0.8077546 0.8108295 0.8695844 0.8721418 0.8721418 :EIG00041: 1.1390900 1.1509574 1.1582726 1.3467954 1.3467954 :EIG00046: 1.3553766 1.3932613 1.4220389 1.4220389 1.4594031 :EIG00051: 1.5445908 1.5445908 1.6322458 1.6924814 1.6998012 :EIG00056: 1.6998012 1.7174501 1.7315477 1.7638969 1.8700469 :EIG00061: 1.9311907 1.9311907 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.150443 0.233783 2.00000000 :BAN00023: 23 0.207215 0.283812 2.00000000 :BAN00024: 24 0.219201 0.323600 2.00000000 :BAN00025: 25 0.282536 0.354080 2.00000000 :BAN00026: 26 0.304136 0.367468 2.00000000 :BAN00027: 27 0.326967 0.389460 2.00000000 :BAN00028: 28 0.330331 0.442456 1.99913923 :BAN00029: 29 0.389533 0.452438 1.79698516 :BAN00030: 30 0.391394 0.457597 1.66577649 :BAN00031: 31 0.421404 0.506358 0.35006810 :BAN00032: 32 0.422171 0.515446 0.18803102 :BAN00033: 33 0.476839 0.605967 0.00000000 :BAN00034: 34 0.481679 0.605967 0.00000000 :BAN00035: 35 0.688589 0.860575 0.00000000 :BAN00036: 36 0.693234 0.880117 0.00000000 :BAN00037: 37 0.718406 0.927226 0.00000000 Energy to separate low and high energystates: -0.03701 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.93346 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.174437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4148 6.4747 6.2433 0.0322 2.1556 4.3191 0.0000 1.3338 1.1789 1.3243 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: 0.0689 -0.4509 6.0540 -3.4064 0.0498 -0.4797 0.0061 -0.7552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3460 0.1395 0.4207 0.2100 6.1934 0.3613 0.0261 0.2605 :VZZ001: EFG INSIDE SPHERE 1 = 0.437500 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.105593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2839 1.8294 9.9740 0.0158 0.6293 1.2000 0.0000 1.9951 1.9930 1.9946 3.9914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1825 -0.4072 0.0096 -0.4719 9.9232 -2.2846 0.0002 -2.1292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1014 0.1733 1.8198 0.1994 0.0509 0.3133 0.0156 0.3522 :VZZ002: EFG INSIDE SPHERE 2 = -8.231787 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.703262826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.344431485 Ry :2S 001: 2S -59.259825758 Ry :2PP001: 2P* -50.963085648 Ry :2P 001: 2P -50.045570712 Ry :3S 001: 3S -5.929518218 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 766.613 0.000 0.000 -766.613 :1S 002: 1S -2322.299908929 Ry :2S 002: 2S -355.355154913 Ry :2PP002: 2P* -332.880431459 Ry :2P 002: 2P -312.705449611 Ry :3S 002: 3S -70.099022203 Ry :3PP002: 3P* -60.861185250 Ry :3P 002: 3P -57.100854239 Ry :3DD002: 3D* -40.812727116 Ry :3D 002: 3D -40.026438352 Ry :4S 002: 4S -11.297489528 Ry :4PP002: 4P* -8.123634846 Ry :4P 002: 4P -7.410126745 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.305921 0.000000 14883.055222 14888.361144 :RTO002: 2 115.648395 0.000000 226135.538385 226251.186780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4398709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1739038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.1032742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2986041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3665743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9841236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1331020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1092217 :DIS : CHARGE DISTANCE ( 0.1331020 for atom 1 spin 1) 0.1211618 :BIG check (qbig,qrms,qtot) 0.444D-01 0.861D-01 0.121D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35965 DISTAN 0.0143492 :CHARG: CLM CHARGE TOTAL 4.78583 DISTAN 0.0220467 :REDuction and DMIX in Broyd: 0.8848 0.1770 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8176 Expected 1.0000 Next 0.6240 All 0.7820 :INFO : Bounds 0.320D-01 0.200D+00 0.160D+00 0.320D-01 :DIRM : MEMORY 1/8 RESCALE 3.917 RED 0.818 PRED 1.000 NEXT 0.624 :INFO : DMIXM and Projections 0.320D-01 0.624D+00 :DIRP : |BROYD|= 0.306D-01 |PRATT|= 0.112D-01 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.117D+00 |PRATT|= 0.433D-01 ANGLE= 2.3 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3110216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3500384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9944508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.330609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 110.480 0.000 0.000 -110.480 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 -110.480 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 -110.480000000 partial forces ------- FeTe.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42755E+00 :EFG001: EFG = 0.34868 *10**21 V / m**2 V20 TOT/SRF= 0.30197 0.03135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17434 0.00000 0.00000 -0.17434 0.00000 0.00000 0.00000 -0.17434 0.00000 0.00000 -0.17434 0.00000 0.00000 0.00000 0.34868 0.00000 0.00000 0.34868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.91437E-01 :EFG002: EFG = -9.81451 *10**21 V / m**2 V20 TOT/SRF= -8.49962 0.00380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.90726 0.00000 0.00000 4.90726 0.00000 0.00000 0.00000 4.90726 0.00000 0.00000 4.90726 0.00000 0.00000 0.00000 -9.81451 0.00000 0.00000 -9.81451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.215 0.000 0.000 962.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4715217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4715217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5095407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5095407E-03 :DEN : DENSITY INTEGRALS = -12810.010534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.43210 0.61621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.16244 -0.43210 -0.73033 v5,v5c,v5x 0.10521 0.61621 -0.51100 :VZERY:v0,v0c,v0x -0.68315 0.00000 -0.68315 v5,v5c,v5x -0.68315 0.00000 -0.68315 :VZERX:v0,v0c,v0x 0.00643 0.70524 -0.69882 v5,v5c,v5x 0.00643 0.70524 -0.69882 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.485 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2950 E(BOTTOM)= -2.400 E(TOP)= -2.190 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4632397 -3.4632397 -3.4560920 -3.4558449 -3.4558449 :EIG00006: -3.4544367 -2.2787462 -2.2787225 -2.2776705 -2.2775806 :EIG00011: -2.2765028 -2.2765028 -2.2762565 -2.2762565 -2.2750774 :EIG00016: -2.2750364 -0.4956866 -0.3948711 0.0114068 0.1876991 :EIG00021: 0.2209179 0.2209179 0.2595187 0.2909830 0.2909830 :EIG00026: 0.3286933 0.3662344 0.4274724 0.4274724 0.4325517 :EIG00031: 0.4556513 0.4770558 0.6019634 0.6019634 0.6918823 :EIG00036: 0.8054442 0.8059855 0.8689310 0.8689310 0.8689556 :EIG00041: 1.1375676 1.1499300 1.1577374 1.3438154 1.3438154 :EIG00046: 1.3599850 1.3969760 1.4251764 1.4251764 1.4589532 :EIG00051: 1.5451094 1.5451094 1.6347519 1.6943032 1.7008632 :EIG00056: 1.7008632 1.7141895 1.7310313 1.7625244 1.8680689 :EIG00061: 1.9300549 1.9300549 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.153549 0.224899 2.00000000 :BAN00023: 23 0.201401 0.269010 2.00000000 :BAN00024: 24 0.218294 0.317239 2.00000000 :BAN00025: 25 0.270319 0.336077 2.00000000 :BAN00026: 26 0.288021 0.359236 2.00000000 :BAN00027: 27 0.310099 0.373680 2.00000000 :BAN00028: 28 0.316522 0.429300 1.99675575 :BAN00029: 29 0.370976 0.432554 1.80555687 :BAN00030: 30 0.372624 0.444662 1.71442211 :BAN00031: 31 0.403883 0.497225 0.30991772 :BAN00032: 32 0.404038 0.506671 0.17334755 :BAN00033: 33 0.464597 0.601963 0.00000000 :BAN00034: 34 0.467335 0.601963 0.00000000 :BAN00035: 35 0.686397 0.860164 0.00000000 :BAN00036: 36 0.689671 0.879370 0.00000000 :BAN00037: 37 0.713330 0.923982 0.00000000 Energy to separate low and high energystates: -0.03859 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91664 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.299373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4211 6.4776 6.3594 0.0319 2.1559 4.3217 0.0000 1.3560 1.2024 1.3414 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0721 -0.4488 6.0565 -3.4257 0.0524 -0.4740 0.0062 -0.7509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3490 0.1353 0.4211 0.2035 6.3070 0.3447 0.0257 0.2522 :VZZ001: EFG INSIDE SPHERE 1 = 0.149100 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2823 1.7698 9.9732 0.0155 0.6123 1.1575 0.0000 1.9947 1.9926 1.9941 3.9917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1736 -0.4050 0.0113 -0.4613 9.9229 -2.2768 0.0002 -2.1344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1087 0.1675 1.7585 0.1950 0.0504 0.2957 0.0153 0.3369 :VZZ002: EFG INSIDE SPHERE 2 = -9.585496 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.026098494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.368534621 Ry :2S 001: 2S -59.283804105 Ry :2PP001: 2P* -50.987118265 Ry :2P 001: 2P -50.069597698 Ry :3S 001: 3S -5.950624611 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 978.961 0.000 0.000 -978.961 :1S 002: 1S -2322.289423581 Ry :2S 002: 2S -355.345133292 Ry :2PP002: 2P* -332.870330188 Ry :2P 002: 2P -312.695372907 Ry :3S 002: 3S -70.089595373 Ry :3PP002: 3P* -60.851731415 Ry :3P 002: 3P -57.091429836 Ry :3DD002: 3D* -40.803234901 Ry :3D 002: 3D -40.016955781 Ry :4S 002: 4S -11.289101446 Ry :4PP002: 4P* -8.115327299 Ry :4P 002: 4P -7.401882028 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.400905 0.000000 14883.128331 14888.529236 :RTO002: 2 115.432784 0.000000 226135.416150 226250.848933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3144954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2988425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0410220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3110216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3500384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9944508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0835481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0440206 :DIS : CHARGE DISTANCE ( 0.0835481 for atom 1 spin 1) 0.0637844 :BIG check (qbig,qrms,qtot) 0.278D-01 0.472D-01 0.638D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36930 DISTAN 0.0082011 :CHARG: CLM CHARGE TOTAL 4.78566 DISTAN 0.0134942 :REDuction and DMIX in Broyd: 0.9802 0.1960 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.5922 Expected 0.6240 Next 0.9499 All 0.6094 :INFO : Bounds 0.525D-01 0.200D+00 0.105D+00 0.525D-01 :DIRM : MEMORY 2/8 RESCALE 3.931 RED 0.592 PRED 0.624 NEXT 0.950 :INFO : DMIXM and Projections 0.525D-01 0.950D+00 :DIRP : |BROYD|= 0.134D-01 |PRATT|= 0.105D-01 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.634D-01 |PRATT|= 0.433D-01 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3102876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3477774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9970788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.333585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.746 0.000 0.000 -16.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -16.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -16.746000000 partial forces ------- FeTe.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42489E+00 :EFG001: EFG = 0.33113 *10**21 V / m**2 V20 TOT/SRF= 0.28677 0.02838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16557 0.00000 0.00000 -0.16557 0.00000 0.00000 0.00000 -0.16557 0.00000 0.00000 -0.16557 0.00000 0.00000 0.00000 0.33113 0.00000 0.00000 0.33113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.92349E-01 :EFG002: EFG = -9.80415 *10**21 V / m**2 V20 TOT/SRF= -8.49064 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.90208 0.00000 0.00000 4.90208 0.00000 0.00000 0.00000 4.90208 0.00000 0.00000 4.90208 0.00000 0.00000 0.00000 -9.80415 0.00000 0.00000 -9.80415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 990.592 0.000 0.000 990.592 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5024771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5024771E-03 :DEN : DENSITY INTEGRALS = -12810.295340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.43528 0.61895 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.16517 -0.43528 -0.72988 v5,v5c,v5x 0.10764 0.61895 -0.51131 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00631 0.70513 -0.69881 v5,v5c,v5x 0.00631 0.70513 -0.69881 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.485 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2950 E(BOTTOM)= -2.400 E(TOP)= -2.190 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4623141 -3.4623141 -3.4551612 -3.4548947 -3.4548947 :EIG00006: -3.4535004 -2.2770643 -2.2770411 -2.2759865 -2.2758959 :EIG00011: -2.2748923 -2.2748923 -2.2746462 -2.2746462 -2.2734836 :EIG00016: -2.2734426 -0.4952777 -0.3943344 0.0113627 0.1873114 :EIG00021: 0.2209145 0.2209145 0.2592446 0.2912627 0.2912627 :EIG00026: 0.3290516 0.3665376 0.4278659 0.4278659 0.4328813 :EIG00031: 0.4564430 0.4775903 0.6029924 0.6029924 0.6917256 :EIG00036: 0.8060388 0.8063194 0.8685855 0.8685855 0.8690881 :EIG00041: 1.1379952 1.1501804 1.1582116 1.3433493 1.3433493 :EIG00046: 1.3609053 1.3979493 1.4260463 1.4260463 1.4587881 :EIG00051: 1.5456789 1.5456789 1.6353319 1.6950398 1.7011816 :EIG00056: 1.7011816 1.7138498 1.7315794 1.7622532 1.8678700 :EIG00061: 1.9302070 1.9302070 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.154325 0.224933 2.00000000 :BAN00023: 23 0.201396 0.268773 2.00000000 :BAN00024: 24 0.218904 0.317325 2.00000000 :BAN00025: 25 0.270748 0.336044 2.00000000 :BAN00026: 26 0.287950 0.359649 2.00000000 :BAN00027: 27 0.310038 0.373963 2.00000000 :BAN00028: 28 0.316009 0.429684 1.99664047 :BAN00029: 29 0.371050 0.432884 1.80668276 :BAN00030: 30 0.372698 0.444880 1.71544603 :BAN00031: 31 0.404300 0.497849 0.30720254 :BAN00032: 32 0.404421 0.507449 0.17402819 :BAN00033: 33 0.465410 0.602992 0.00000000 :BAN00034: 34 0.468104 0.602992 0.00000000 :BAN00035: 35 0.686627 0.860745 0.00000000 :BAN00036: 36 0.690300 0.880062 0.00000000 :BAN00037: 37 0.713667 0.923995 0.00000000 Energy to separate low and high energystates: -0.03864 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91697 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44187 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.302646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4225 6.4798 6.3590 0.0320 2.1564 4.3234 0.0000 1.3560 1.2031 1.3403 2.4596 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0727 -0.4484 6.0569 -3.4246 0.0527 -0.4732 0.0062 -0.7502 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3498 0.1355 0.4229 0.2035 6.3063 0.3448 0.0258 0.2526 :VZZ001: EFG INSIDE SPHERE 1 = 0.130776 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2821 1.7659 9.9735 0.0156 0.6111 1.1548 0.0000 1.9948 1.9926 1.9941 3.9919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1720 -0.4045 0.0116 -0.4596 9.9228 -2.2751 0.0002 -2.1364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1102 0.1672 1.7543 0.1953 0.0507 0.2951 0.0154 0.3370 :VZZ002: EFG INSIDE SPHERE 2 = -9.623030 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.976979811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.363008511 Ry :2S 001: 2S -59.279046050 Ry :2PP001: 2P* -50.982205293 Ry :2P 001: 2P -50.064699494 Ry :3S 001: 3S -5.949474922 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 995.668 0.000 0.000 -995.668 :1S 002: 1S -2322.287467713 Ry :2S 002: 2S -355.343260709 Ry :2PP002: 2P* -332.868446788 Ry :2P 002: 2P -312.693493042 Ry :3S 002: 3S -70.087765436 Ry :3PP002: 3P* -60.849899209 Ry :3P 002: 3P -57.089600164 Ry :3DD002: 3D* -40.801402823 Ry :3D 002: 3D -40.015124430 Ry :4S 002: 4S -11.287380131 Ry :4PP002: 4P* -8.113617003 Ry :4P 002: 4P -7.400180042 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.422705 0.000000 14883.053157 14888.475863 :RTO002: 2 115.405251 0.000000 226135.401743 226250.806994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3153509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3021140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0373205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3102876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3477774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9970788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0677367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0384140 :DIS : CHARGE DISTANCE ( 0.0677367 for atom 1 spin 1) 0.0530754 :BIG check (qbig,qrms,qtot) 0.226D-01 0.389D-01 0.531D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36983 DISTAN 0.0071936 :CHARG: CLM CHARGE TOTAL 4.78565 DISTAN 0.0111632 :REDuction and DMIX in Broyd: 0.9993 0.1999 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8526 Expected 0.9499 Next 0.3379 All 0.8303 :INFO : Bounds 0.632D-01 0.200D+00 0.296D+00 0.632D-01 :DIRM : MEMORY 3/8 RESCALE 3.909 RED 0.853 PRED 0.950 NEXT 0.338 :INFO : DMIXM and Projections 0.632D-01 0.338D+00 :DIRP : |BROYD|= 0.682D-01 |PRATT|= 0.111D-01 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.300D+00 |PRATT|= 0.433D-01 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3087009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3349101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0107395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.333552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.076 0.000 0.000 -5.076 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -5.076 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -5.076000000 partial forces ------- FeTe.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41167E+00 :EFG001: EFG = 0.23677 *10**21 V / m**2 V20 TOT/SRF= 0.20505 0.01353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11838 0.00000 0.00000 -0.11838 0.00000 0.00000 0.00000 -0.11838 0.00000 0.00000 -0.11838 0.00000 0.00000 0.00000 0.23677 0.00000 0.00000 0.23677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.97189E-01 :EFG002: EFG = -9.74624 *10**21 V / m**2 V20 TOT/SRF= -8.44049 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 4.87312 0.00000 0.00000 4.87312 0.00000 0.00000 0.00000 4.87312 0.00000 0.00000 4.87312 0.00000 0.00000 0.00000 -9.74624 0.00000 0.00000 -9.74624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1095.856 0.000 0.000 1095.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4591299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4591299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4677957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4677957E-03 :DEN : DENSITY INTEGRALS = -12811.540540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45200 0.63264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.17977 -0.45200 -0.72777 v5,v5c,v5x 0.11984 0.63264 -0.51280 :VZERY:v0,v0c,v0x -0.68300 0.00000 -0.68300 v5,v5c,v5x -0.68300 0.00000 -0.68300 :VZERX:v0,v0c,v0x 0.00590 0.70476 -0.69886 v5,v5c,v5x 0.00590 0.70476 -0.69886 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4608717 -3.4608717 -3.4537600 -3.4533652 -3.4533652 :EIG00006: -3.4520806 -2.2683375 -2.2683160 -2.2672456 -2.2671517 :EIG00011: -2.2665296 -2.2665296 -2.2662843 -2.2662843 -2.2652026 :EIG00016: -2.2651613 -0.4932206 -0.3915214 0.0109831 0.1840556 :EIG00021: 0.2195562 0.2195562 0.2556717 0.2921118 0.2921118 :EIG00026: 0.3288554 0.3658361 0.4277228 0.4277228 0.4317787 :EIG00031: 0.4601431 0.4773981 0.6071299 0.6071299 0.6909069 :EIG00036: 0.8071981 0.8081962 0.8667015 0.8667015 0.8696374 :EIG00041: 1.1396198 1.1511910 1.1603906 1.3407486 1.3407486 :EIG00046: 1.3656366 1.4025871 1.4303902 1.4303902 1.4580421 :EIG00051: 1.5483018 1.5483018 1.6381015 1.6986131 1.7027292 :EIG00056: 1.7027292 1.7119023 1.7338856 1.7609543 1.8668426 :EIG00061: 1.9306065 1.9306065 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158199 0.224356 2.00000000 :BAN00023: 23 0.200857 0.265699 2.00000000 :BAN00024: 24 0.221485 0.316864 2.00000000 :BAN00025: 25 0.269222 0.333582 2.00000000 :BAN00026: 26 0.285594 0.360256 2.00000000 :BAN00027: 27 0.307607 0.373323 2.00000000 :BAN00028: 28 0.311917 0.430513 1.99547844 :BAN00029: 29 0.368899 0.431782 1.81289179 :BAN00030: 30 0.370541 0.444193 1.72616194 :BAN00031: 31 0.403462 0.499488 0.29124103 :BAN00032: 32 0.403728 0.509746 0.17422680 :BAN00033: 33 0.467433 0.607130 0.00000000 :BAN00034: 34 0.469605 0.607130 0.00000000 :BAN00035: 35 0.687435 0.863169 0.00000000 :BAN00036: 36 0.692668 0.882906 0.00000000 :BAN00037: 37 0.714588 0.923509 0.00000000 Energy to separate low and high energystates: -0.03902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91621 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.334216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4295 6.4898 6.3731 0.0324 2.1584 4.3314 0.0000 1.3592 1.2092 1.3373 2.4674 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0758 -0.4460 6.0591 -3.4220 0.0544 -0.4689 0.0063 -0.7466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3537 0.1359 0.4306 0.2027 6.3187 0.3430 0.0261 0.2533 :VZZ001: EFG INSIDE SPHERE 1 = -0.006289 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.014391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2811 1.7403 9.9745 0.0159 0.6032 1.1371 0.0000 1.9950 1.9926 1.9941 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: 1.1633 -0.4018 0.0134 -0.4520 9.9225 -2.2666 0.0002 -2.1425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1178 0.1657 1.7269 0.1957 0.0521 0.2904 0.0157 0.3351 :VZZ002: EFG INSIDE SPHERE 2 = -9.933202 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.796555682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.341964221 Ry :2S 001: 2S -59.261119441 Ry :2PP001: 2P* -50.963632358 Ry :2P 001: 2P -50.046188407 Ry :3S 001: 3S -5.947100720 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1051.835 0.000 0.000 -1051.835 :1S 002: 1S -2322.277488437 Ry :2S 002: 2S -355.333690564 Ry :2PP002: 2P* -332.858825414 Ry :2P 002: 2P -312.683888554 Ry :3S 002: 3S -70.078367857 Ry :3PP002: 3P* -60.840491967 Ry :3P 002: 3P -57.080203767 Ry :3DD002: 3D* -40.792000273 Ry :3D 002: 3D -40.005724866 Ry :4S 002: 4S -11.278469128 Ry :4PP002: 4P* -8.104757988 Ry :4P 002: 4P -7.391359979 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.532639 0.000000 14882.732468 14888.265107 :RTO002: 2 115.244245 0.000000 226135.335559 226250.579805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3027156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3336788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0120633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3087009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3349101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0107395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0048927 :DIS : CHARGE DISTANCE ( 0.0048927 for atom 2 spin 1) 0.0048024 :BIG check (qbig,qrms,qtot) 0.163D-02 0.340D-02 0.480D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0029112 :CHARG: CLM CHARGE TOTAL 4.78555 DISTAN 0.0032875 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.3539 Expected 0.3379 Next 0.9205 All 0.3023 :INFO : Bounds 0.126D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 4/8 RESCALE 3.755 RED 0.354 PRED 0.338 NEXT 0.921 :INFO : DMIXM and Projections 0.109D+00 0.921D+00 :DIRP : |BROYD|= 0.124D-01 |PRATT|= 0.739D-02 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.394D-01 |PRATT|= 0.224D-01 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3084699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3340856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0116794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.337002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.021 0.000 0.000 44.021 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 44.021 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 44.021000000 partial forces ------- FeTe.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41201E+00 :EFG001: EFG = 0.20038 *10**21 V / m**2 V20 TOT/SRF= 0.17354 0.01360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10019 0.00000 0.00000 -0.10019 0.00000 0.00000 0.00000 -0.10019 0.00000 0.00000 -0.10019 0.00000 0.00000 0.00000 0.20038 0.00000 0.00000 0.20038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.97447E-01 :EFG002: EFG = -9.76226 *10**21 V / m**2 V20 TOT/SRF= -8.45437 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 4.88113 0.00000 0.00000 4.88113 0.00000 0.00000 0.00000 4.88113 0.00000 0.00000 4.88113 0.00000 0.00000 0.00000 -9.76226 0.00000 0.00000 -9.76226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 969.036 0.000 0.000 969.036 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4553960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4553960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4602890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4602890E-03 :DEN : DENSITY INTEGRALS = -12811.580162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.63189 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.17972 -0.45193 -0.72780 v5,v5c,v5x 0.11917 0.63189 -0.51272 :VZERY:v0,v0c,v0x -0.68300 0.00000 -0.68300 v5,v5c,v5x -0.68300 0.00000 -0.68300 :VZERX:v0,v0c,v0x 0.00596 0.70487 -0.69891 v5,v5c,v5x 0.00596 0.70487 -0.69891 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4598529 -3.4598529 -3.4529648 -3.4523397 -3.4523397 :EIG00006: -3.4512841 -2.2681861 -2.2681645 -2.2670881 -2.2669957 :EIG00011: -2.2663926 -2.2663926 -2.2661475 -2.2661475 -2.2650654 :EIG00016: -2.2650237 -0.4929311 -0.3911592 0.0110330 0.1846190 :EIG00021: 0.2201626 0.2201626 0.2565382 0.2925199 0.2925199 :EIG00026: 0.3293870 0.3664799 0.4283438 0.4283438 0.4326985 :EIG00031: 0.4600347 0.4784207 0.6075093 0.6075093 0.6912803 :EIG00036: 0.8077148 0.8083965 0.8668130 0.8668130 0.8698437 :EIG00041: 1.1397762 1.1511804 1.1604087 1.3409977 1.3409977 :EIG00046: 1.3654775 1.4026299 1.4304289 1.4304289 1.4583181 :EIG00051: 1.5484288 1.5484288 1.6381742 1.6986731 1.7028327 :EIG00056: 1.7028327 1.7122519 1.7341360 1.7612437 1.8669988 :EIG00061: 1.9306916 1.9306916 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158320 0.224810 2.00000000 :BAN00023: 23 0.201261 0.266549 2.00000000 :BAN00024: 24 0.221604 0.317418 2.00000000 :BAN00025: 25 0.270071 0.334410 2.00000000 :BAN00026: 26 0.286281 0.360600 2.00000000 :BAN00027: 27 0.308329 0.373751 2.00000000 :BAN00028: 28 0.312489 0.430542 1.99573555 :BAN00029: 29 0.369686 0.432701 1.81274384 :BAN00030: 30 0.371357 0.444787 1.72354255 :BAN00031: 31 0.404268 0.499920 0.29300907 :BAN00032: 32 0.404515 0.510309 0.17496899 :BAN00033: 33 0.467990 0.607509 0.00000000 :BAN00034: 34 0.470251 0.607509 0.00000000 :BAN00035: 35 0.687592 0.863265 0.00000000 :BAN00036: 36 0.692940 0.882961 0.00000000 :BAN00037: 37 0.714828 0.923812 0.00000000 Energy to separate low and high energystates: -0.03897 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91697 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.330061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4294 6.4898 6.3690 0.0324 2.1584 4.3314 0.0000 1.3588 1.2082 1.3362 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0757 -0.4456 6.0590 -3.4211 0.0543 -0.4687 0.0063 -0.7468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3538 0.1363 0.4308 0.2032 6.3147 0.3437 0.0261 0.2538 :VZZ001: EFG INSIDE SPHERE 1 = -0.043698 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.015737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2809 1.7418 9.9745 0.0159 0.6038 1.1381 0.0000 1.9950 1.9926 1.9941 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1636 -0.4015 0.0133 -0.4522 9.9225 -2.2665 0.0002 -2.1384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1173 0.1660 1.7286 0.1961 0.0520 0.2914 0.0157 0.3358 :VZZ002: EFG INSIDE SPHERE 2 = -9.955394 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.768527416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.340922213 Ry :2S 001: 2S -59.259785858 Ry :2PP001: 2P* -50.962328702 Ry :2P 001: 2P -50.044882332 Ry :3S 001: 3S -5.946115095 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 956.782 0.000 0.000 -956.782 :1S 002: 1S -2322.277991140 Ry :2S 002: 2S -355.334137478 Ry :2PP002: 2P* -332.859289056 Ry :2P 002: 2P -312.684347438 Ry :3S 002: 3S -70.078607619 Ry :3PP002: 3P* -60.840740444 Ry :3P 002: 3P -57.080442788 Ry :3DD002: 3D* -40.792268242 Ry :3D 002: 3D -40.005989529 Ry :4S 002: 4S -11.278408787 Ry :4PP002: 4P* -8.104679631 Ry :4P 002: 4P -7.391266792 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.531718 0.000000 14882.727190 14888.258909 :RTO002: 2 115.225581 0.000000 226135.367283 226250.592864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3083347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3295232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0134095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3084699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3340856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0116794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043423 :DIS : CHARGE DISTANCE ( 0.0078613 for atom 1 spin 1) 0.0061018 :BIG check (qbig,qrms,qtot) 0.262D-02 0.449D-02 0.610D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37475 DISTAN 0.0022395 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0029991 :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8438 Expected 0.9205 Next 0.3238 All 0.8981 :INFO : Bounds 0.121D+00 0.200D+00 0.309D+00 0.121D+00 :DIRM : MEMORY 5/8 RESCALE 3.722 RED 0.844 PRED 0.921 NEXT 0.324 :INFO : DMIXM and Projections 0.121D+00 0.324D+00 :DIRP : |BROYD|= 0.435D-01 |PRATT|= 0.627D-02 ANGLE= 7.9 DEGREES :DIRB : |BROYD|= 0.141D+00 |PRATT|= 0.224D-01 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3111607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3301594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0142602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.336696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.254 0.000 0.000 12.254 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.254 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.254000000 partial forces ------- FeTe.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41414E+00 :EFG001: EFG = 0.02744 *10**21 V / m**2 V20 TOT/SRF= 0.02376 0.01490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01372 0.00000 0.00000 -0.01372 0.00000 0.00000 0.00000 -0.01372 0.00000 0.00000 -0.01372 0.00000 0.00000 0.00000 0.02744 0.00000 0.00000 0.02744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98316E-01 :EFG002: EFG = -9.86475 *10**21 V / m**2 V20 TOT/SRF= -8.54313 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.93238 0.00000 0.00000 4.93238 0.00000 0.00000 0.00000 4.93238 0.00000 0.00000 4.93238 0.00000 0.00000 0.00000 -9.86475 0.00000 0.00000 -9.86475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.446 0.000 0.000 504.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4348232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4348232E-03 :DEN : DENSITY INTEGRALS = -12811.351701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.62853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18003 -0.45172 -0.72831 v5,v5c,v5x 0.11622 0.62853 -0.51232 :VZERY:v0,v0c,v0x -0.68308 0.00000 -0.68308 v5,v5c,v5x -0.68308 0.00000 -0.68308 :VZERX:v0,v0c,v0x 0.00637 0.70560 -0.69924 v5,v5c,v5x 0.00637 0.70560 -0.69924 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4607578 -3.4607578 -3.4546930 -3.4532663 -3.4532663 :EIG00006: -3.4530191 -2.2681225 -2.2680998 -2.2669968 -2.2669099 :EIG00011: -2.2663481 -2.2663481 -2.2661026 -2.2661026 -2.2650055 :EIG00016: -2.2649623 -0.4919665 -0.3899612 0.0109705 0.1850487 :EIG00021: 0.2205267 0.2205267 0.2568532 0.2931719 0.2931719 :EIG00026: 0.3285153 0.3657701 0.4277292 0.4277292 0.4322266 :EIG00031: 0.4590532 0.4781090 0.6071537 0.6071537 0.6925408 :EIG00036: 0.8080339 0.8083728 0.8670395 0.8670395 0.8703725 :EIG00041: 1.1395343 1.1506727 1.1599312 1.3418665 1.3418665 :EIG00046: 1.3647187 1.4022807 1.4301808 1.4301808 1.4594498 :EIG00051: 1.5482802 1.5482802 1.6383293 1.6984616 1.7030296 :EIG00056: 1.7030296 1.7132135 1.7340861 1.7623895 1.8673811 :EIG00061: 1.9304187 1.9304187 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158494 0.225210 2.00000000 :BAN00023: 23 0.201401 0.266818 2.00000000 :BAN00024: 24 0.221166 0.318162 2.00000000 :BAN00025: 25 0.270337 0.334367 2.00000000 :BAN00026: 26 0.286086 0.360058 2.00000000 :BAN00027: 27 0.308112 0.373097 2.00000000 :BAN00028: 28 0.312719 0.429717 1.99590861 :BAN00029: 29 0.369254 0.432230 1.81225280 :BAN00030: 30 0.370988 0.444561 1.72177045 :BAN00031: 31 0.403540 0.499290 0.29562964 :BAN00032: 32 0.403777 0.509986 0.17443849 :BAN00033: 33 0.467041 0.607154 0.00000000 :BAN00034: 34 0.469238 0.607154 0.00000000 :BAN00035: 35 0.687542 0.862879 0.00000000 :BAN00036: 36 0.692649 0.882385 0.00000000 :BAN00037: 37 0.714506 0.924273 0.00000000 Energy to separate low and high energystates: -0.03903 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.334111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4288 6.4882 6.3756 0.0322 2.1580 4.3301 0.0000 1.3615 1.2081 1.3363 2.4697 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0751 -0.4445 6.0585 -3.4225 0.0539 -0.4678 0.0063 -0.7475 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3536 0.1364 0.4297 0.2036 6.3217 0.3434 0.0259 0.2539 :VZZ001: EFG INSIDE SPHERE 1 = -0.223849 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.013314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7407 9.9740 0.0158 0.6039 1.1368 0.0000 1.9949 1.9926 1.9941 3.9924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1650 -0.4004 0.0125 -0.4531 9.9226 -2.2664 0.0002 -2.1199 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1153 0.1665 1.7282 0.1962 0.0514 0.2925 0.0156 0.3356 :VZZ002: EFG INSIDE SPHERE 2 = -10.197980 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.777191078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.348097255 Ry :2S 001: 2S -59.264575165 Ry :2PP001: 2P* -50.967466185 Ry :2P 001: 2P -50.049988589 Ry :3S 001: 3S -5.947447613 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 610.698 0.000 0.000 -610.698 :1S 002: 1S -2322.280457994 Ry :2S 002: 2S -355.336382449 Ry :2PP002: 2P* -332.861597009 Ry :2P 002: 2P -312.686637340 Ry :3S 002: 3S -70.080086799 Ry :3PP002: 3P* -60.842252042 Ry :3P 002: 3P -57.081918813 Ry :3DD002: 3D* -40.793851003 Ry :3D 002: 3D -40.007559948 Ry :4S 002: 4S -11.278712816 Ry :4PP002: 4P* -8.104908009 Ry :4P 002: 4P -7.391433686 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.522028 0.000000 14882.810508 14888.332536 :RTO002: 2 115.146872 0.000000 226135.491851 226250.638723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3050807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3335745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0109879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3111607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3301594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0142602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031061 :DIS : CHARGE DISTANCE ( 0.0048785 for atom 1 spin 1) 0.0039923 :BIG check (qbig,qrms,qtot) 0.163D-02 0.289D-02 0.399D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37020 DISTAN 0.0008232 :CHARG: CLM CHARGE TOTAL 4.78554 DISTAN 0.0010072 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3521 Expected 0.3238 Next 0.5340 All 0.3384 :INFO : Bounds 0.242D+00 0.200D+00 0.187D+00 0.187D+00 :DIRM : MEMORY 6/8 RESCALE 3.673 RED 0.352 PRED 0.324 NEXT 0.534 :INFO : DMIXM and Projections 0.187D+00 0.534D+00 :DIRP : |BROYD|= 0.364D-02 |PRATT|= 0.352D-02 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.137D-01 |PRATT|= 0.117D-01 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3115250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3302870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0139505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.336628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 106.252 0.000 0.000 -106.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -106.252 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -106.252000000 partial forces ------- FeTe.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41351E+00 :EFG001: EFG = -0.02467 *10**21 V / m**2 V20 TOT/SRF= -0.02137 0.01440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01234 0.00000 0.00000 0.01234 0.00000 0.00000 0.00000 0.01234 0.00000 0.00000 0.01234 0.00000 0.00000 0.00000 -0.02467 0.00000 0.00000 -0.02467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98312E-01 :EFG002: EFG = -9.91974 *10**21 V / m**2 V20 TOT/SRF= -8.59075 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.95987 0.00000 0.00000 4.95987 0.00000 0.00000 0.00000 4.95987 0.00000 0.00000 4.95987 0.00000 0.00000 0.00000 -9.91974 0.00000 0.00000 -9.91974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 578.115 0.000 0.000 578.115 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337464E-03 :DEN : DENSITY INTEGRALS = -12811.378096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45234 0.62945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18064 -0.45234 -0.72830 v5,v5c,v5x 0.11700 0.62945 -0.51245 :VZERY:v0,v0c,v0x -0.68309 0.00000 -0.68309 v5,v5c,v5x -0.68309 0.00000 -0.68309 :VZERX:v0,v0c,v0x 0.00630 0.70556 -0.69926 v5,v5c,v5x 0.00630 0.70556 -0.69926 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4604765 -3.4604765 -3.4543099 -3.4529788 -3.4529788 :EIG00006: -3.4526344 -2.2682127 -2.2681902 -2.2670853 -2.2669975 :EIG00011: -2.2664306 -2.2664306 -2.2661853 -2.2661853 -2.2650828 :EIG00016: -2.2650398 -0.4920971 -0.3901232 0.0109764 0.1849458 :EIG00021: 0.2204801 0.2204801 0.2568378 0.2931001 0.2931001 :EIG00026: 0.3287047 0.3659259 0.4278819 0.4278819 0.4323499 :EIG00031: 0.4592833 0.4782940 0.6073097 0.6073097 0.6923543 :EIG00036: 0.8081657 0.8083424 0.8669818 0.8669818 0.8703073 :EIG00041: 1.1396418 1.1508029 1.1600857 1.3416946 1.3416946 :EIG00046: 1.3649085 1.4024333 1.4303145 1.4303145 1.4592352 :EIG00051: 1.5483733 1.5483733 1.6384902 1.6985899 1.7030522 :EIG00056: 1.7030522 1.7130345 1.7341672 1.7622524 1.8673241 :EIG00061: 1.9304931 1.9304931 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158548 0.225161 2.00000000 :BAN00023: 23 0.201382 0.266811 2.00000000 :BAN00024: 24 0.221294 0.318062 2.00000000 :BAN00025: 25 0.270329 0.334420 2.00000000 :BAN00026: 26 0.286149 0.360197 2.00000000 :BAN00027: 27 0.308180 0.373246 2.00000000 :BAN00028: 28 0.312655 0.429913 1.99587590 :BAN00029: 29 0.369345 0.432353 1.81229400 :BAN00030: 30 0.371069 0.444626 1.72225872 :BAN00031: 31 0.403723 0.499456 0.29496327 :BAN00032: 32 0.403963 0.510141 0.17460810 :BAN00033: 33 0.467301 0.607310 0.00000000 :BAN00034: 34 0.469510 0.607310 0.00000000 :BAN00035: 35 0.687585 0.863017 0.00000000 :BAN00036: 36 0.692812 0.882566 0.00000000 :BAN00037: 37 0.714625 0.924221 0.00000000 Energy to separate low and high energystates: -0.03902 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91660 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.333582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4290 6.4886 6.3743 0.0322 2.1581 4.3305 0.0000 1.3611 1.2082 1.3359 2.4690 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4446 6.0586 -3.4221 0.0540 -0.4679 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3537 0.1364 0.4300 0.2035 6.3203 0.3435 0.0260 0.2539 :VZZ001: EFG INSIDE SPHERE 1 = -0.203369 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.013590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2804 1.7407 9.9741 0.0158 0.6038 1.1369 0.0000 1.9949 1.9926 1.9941 3.9925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4005 0.0126 -0.4528 9.9226 -2.2665 0.0002 -2.1224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1158 0.1664 1.7281 0.1962 0.0515 0.2923 0.0156 0.3356 :VZZ002: EFG INSIDE SPHERE 2 = -10.159472 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.774968221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.346984168 Ry :2S 001: 2S -59.263577369 Ry :2PP001: 2P* -50.966445157 Ry :2P 001: 2P -50.048969822 Ry :3S 001: 3S -5.947082179 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 665.703 0.000 0.000 -665.703 :1S 002: 1S -2322.280294814 Ry :2S 002: 2S -355.336268083 Ry :2PP002: 2P* -332.861471700 Ry :2P 002: 2P -312.686515239 Ry :3S 002: 3S -70.080074869 Ry :3PP002: 3P* -60.842235781 Ry :3P 002: 3P -57.081906799 Ry :3DD002: 3D* -40.793826305 Ry :3D 002: 3D -40.007536766 Ry :4S 002: 4S -11.278792683 Ry :4PP002: 4P* -8.104989225 Ry :4P 002: 4P -7.391516603 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.525761 0.000000 14882.796327 14888.322088 :RTO002: 2 115.164719 0.000000 226135.480965 226250.645684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3055858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3330456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0112640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3115250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3302870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0139505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026087 :DIS : CHARGE DISTANCE ( 0.0026087 for atom 2 spin 1) 0.0024169 :BIG check (qbig,qrms,qtot) 0.870D-03 0.171D-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 7.36955 DISTAN 0.0005512 :CHARG: CLM CHARGE TOTAL 4.78555 DISTAN 0.0005152 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.5958 Expected 0.5340 Next 0.2547 All 0.5268 :INFO : Bounds 0.355D+00 0.200D+00 0.393D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.561 RED 0.596 PRED 0.534 NEXT 0.255 :INFO : DMIXM and Projections 0.200D+00 0.255D+00 :DIRP : |BROYD|= 0.731D-02 |PRATT|= 0.244D-02 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.194D-01 |PRATT|= 0.658D-02 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3123978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0125487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.336695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.588 0.000 0.000 -87.588 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.588000000 partial forces ------- FeTe.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41346E+00 :EFG001: EFG = -0.12936 *10**21 V / m**2 V20 TOT/SRF= -0.11202 0.01467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06468 0.00000 0.00000 0.06468 0.00000 0.00000 0.00000 0.06468 0.00000 0.00000 0.06468 0.00000 0.00000 0.00000 -0.12936 0.00000 0.00000 -0.12936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.97998E-01 :EFG002: EFG = -10.03536 *10**21 V / m**2 V20 TOT/SRF= -8.69088 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 5.01768 0.00000 0.00000 5.01768 0.00000 0.00000 0.00000 5.01768 0.00000 0.00000 5.01768 0.00000 0.00000 0.00000 -10.03536 0.00000 0.00000 -10.03536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 686.444 0.000 0.000 686.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327055E-03 :DEN : DENSITY INTEGRALS = -12811.332506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45225 0.62992 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18071 -0.45225 -0.72847 v5,v5c,v5x 0.11738 0.62992 -0.51255 :VZERY:v0,v0c,v0x -0.68313 0.00000 -0.68313 v5,v5c,v5x -0.68313 0.00000 -0.68313 :VZERX:v0,v0c,v0x 0.00624 0.70556 -0.69932 v5,v5c,v5x 0.00624 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603042 -3.4603042 -3.4539718 -3.4528053 -3.4528053 :EIG00006: -3.4522955 -2.2688985 -2.2688761 -2.2677673 -2.2676782 :EIG00011: -2.2670740 -2.2670740 -2.2668289 -2.2668289 -2.2657089 :EIG00016: -2.2656662 -0.4924160 -0.3905423 0.0110187 0.1849584 :EIG00021: 0.2204492 0.2204492 0.2569695 0.2929238 0.2929238 :EIG00026: 0.3289167 0.3661119 0.4280340 0.4280340 0.4324722 :EIG00031: 0.4593857 0.4784613 0.6072241 0.6072241 0.6921457 :EIG00036: 0.8082006 0.8082120 0.8670267 0.8670267 0.8701761 :EIG00041: 1.1396882 1.1509238 1.1601635 1.3416212 1.3416212 :EIG00046: 1.3648883 1.4023523 1.4302251 1.4302251 1.4589766 :EIG00051: 1.5483408 1.5483408 1.6386006 1.6985473 1.7029930 :EIG00056: 1.7029930 1.7128972 1.7341126 1.7621776 1.8673166 :EIG00061: 1.9305628 1.9305628 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158377 0.225063 2.00000000 :BAN00023: 23 0.201379 0.266941 2.00000000 :BAN00024: 24 0.221305 0.317913 2.00000000 :BAN00025: 25 0.270461 0.334572 2.00000000 :BAN00026: 26 0.286320 0.360307 2.00000000 :BAN00027: 27 0.308358 0.373433 2.00000000 :BAN00028: 28 0.312779 0.430008 1.99587329 :BAN00029: 29 0.369517 0.432475 1.81186651 :BAN00030: 30 0.371224 0.444698 1.72272214 :BAN00031: 31 0.403941 0.499532 0.29478576 :BAN00032: 32 0.404177 0.510155 0.17475230 :BAN00033: 33 0.467467 0.607224 0.00000000 :BAN00034: 34 0.469718 0.607224 0.00000000 :BAN00035: 35 0.687587 0.863060 0.00000000 :BAN00036: 36 0.692879 0.882648 0.00000000 :BAN00037: 37 0.714715 0.924172 0.00000000 Energy to separate low and high energystates: -0.03898 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91674 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.331405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4289 6.4887 6.3721 0.0323 2.1582 4.3305 0.0000 1.3605 1.2081 1.3357 2.4678 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4450 6.0586 -3.4219 0.0540 -0.4683 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3536 0.1364 0.4300 0.2035 6.3182 0.3437 0.0260 0.2539 :VZZ001: EFG INSIDE SPHERE 1 = -0.163788 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.015391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2807 1.7421 9.9742 0.0158 0.6041 1.1380 0.0000 1.9949 1.9926 1.9941 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1648 -0.4009 0.0127 -0.4529 9.9226 -2.2672 0.0002 -2.1253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1159 0.1663 1.7294 0.1962 0.0516 0.2922 0.0156 0.3358 :VZZ002: EFG INSIDE SPHERE 2 = -10.085496 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.785940876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347282674 Ry :2S 001: 2S -59.263700237 Ry :2PP001: 2P* -50.966598248 Ry :2P 001: 2P -50.049120199 Ry :3S 001: 3S -5.946852670 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 748.448 0.000 0.000 -748.448 :1S 002: 1S -2322.280476092 Ry :2S 002: 2S -355.336528741 Ry :2PP002: 2P* -332.861712036 Ry :2P 002: 2P -312.686761428 Ry :3S 002: 3S -70.080548832 Ry :3PP002: 3P* -60.842700844 Ry :3P 002: 3P -57.082380673 Ry :3DD002: 3D* -40.794272490 Ry :3D 002: 3D -40.007986125 Ry :4S 002: 4S -11.279455404 Ry :4PP002: 4P* -8.105653598 Ry :4P 002: 4P -7.392183734 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.523874 0.000000 14882.802085 14888.325959 :RTO002: 2 115.201039 0.000000 226135.459780 226250.660820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3063386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3308681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0130653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3123978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0125487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004760 :DIS : CHARGE DISTANCE ( 0.0005095 for atom 1 spin 1) 0.0004927 :BIG check (qbig,qrms,qtot) 0.170D-03 0.349D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36791 DISTAN 0.0000896 :CHARG: CLM CHARGE TOTAL 4.78555 DISTAN 0.0001267 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2085 Expected 0.2547 Next 0.3744 All 0.2362 :INFO : Bounds 0.400D+00 0.200D+00 0.267D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.208 PRED 0.255 NEXT 0.374 :INFO : DMIXM and Projections 0.200D+00 0.374D+00 :DIRP : |BROYD|= 0.679D-03 |PRATT|= 0.398D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.155D-02 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3122101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0126557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.336514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 62.004 0.000 0.000 -62.004 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 -62.004 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 -62.004000000 partial forces ------- FeTe.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41347E+00 :EFG001: EFG = -0.13688 *10**21 V / m**2 V20 TOT/SRF= -0.11854 0.01467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06844 0.00000 0.00000 0.06844 0.00000 0.00000 0.00000 0.06844 0.00000 0.00000 0.06844 0.00000 0.00000 0.00000 -0.13688 0.00000 0.00000 -0.13688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98017E-01 :EFG002: EFG = -10.04046 *10**21 V / m**2 V20 TOT/SRF= -8.69529 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 5.02023 0.00000 0.00000 5.02023 0.00000 0.00000 0.00000 5.02023 0.00000 0.00000 5.02023 0.00000 0.00000 0.00000 -10.04046 0.00000 0.00000 -10.04046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 687.366 0.000 0.000 687.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326004E-03 :DEN : DENSITY INTEGRALS = -12811.356642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45225 0.62989 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18073 -0.45225 -0.72848 v5,v5c,v5x 0.11736 0.62989 -0.51253 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00624 0.70556 -0.69932 v5,v5c,v5x 0.00624 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603031 -3.4603031 -3.4539585 -3.4528043 -3.4528043 :EIG00006: -3.4522822 -2.2687515 -2.2687292 -2.2676199 -2.2675308 :EIG00011: -2.2669262 -2.2669262 -2.2666811 -2.2666811 -2.2655602 :EIG00016: -2.2655176 -0.4923810 -0.3904999 0.0110361 0.1849724 :EIG00021: 0.2204689 0.2204689 0.2569756 0.2929495 0.2929495 :EIG00026: 0.3289295 0.3661245 0.4280448 0.4280448 0.4324733 :EIG00031: 0.4594090 0.4784629 0.6072489 0.6072489 0.6921757 :EIG00036: 0.8082100 0.8082277 0.8670407 0.8670407 0.8701920 :EIG00041: 1.1397041 1.1509270 1.1601676 1.3416335 1.3416335 :EIG00046: 1.3649103 1.4023645 1.4302399 1.4302399 1.4589996 :EIG00051: 1.5483629 1.5483629 1.6386187 1.6985617 1.7030065 :EIG00056: 1.7030065 1.7129216 1.7341261 1.7622103 1.8673377 :EIG00061: 1.9305653 1.9305653 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158396 0.225084 2.00000000 :BAN00023: 23 0.201400 0.266948 2.00000000 :BAN00024: 24 0.221327 0.317939 2.00000000 :BAN00025: 25 0.270467 0.334579 2.00000000 :BAN00026: 26 0.286330 0.360322 2.00000000 :BAN00027: 27 0.308367 0.373446 2.00000000 :BAN00028: 28 0.312791 0.430029 1.99586798 :BAN00029: 29 0.369526 0.432476 1.81184635 :BAN00030: 30 0.371230 0.444712 1.72280564 :BAN00031: 31 0.403951 0.499547 0.29474513 :BAN00032: 32 0.404187 0.510169 0.17473491 :BAN00033: 33 0.467477 0.607249 0.00000000 :BAN00034: 34 0.469726 0.607249 0.00000000 :BAN00035: 35 0.687602 0.863080 0.00000000 :BAN00036: 36 0.692891 0.882666 0.00000000 :BAN00037: 37 0.714722 0.924192 0.00000000 Energy to separate low and high energystates: -0.03896 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91675 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.331508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4289 6.4887 6.3722 0.0323 2.1582 4.3305 0.0000 1.3605 1.2082 1.3358 2.4678 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4450 6.0586 -3.4219 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3536 0.1364 0.4300 0.2035 6.3183 0.3437 0.0260 0.2539 :VZZ001: EFG INSIDE SPHERE 1 = -0.161394 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.015248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2807 1.7420 9.9742 0.0158 0.6041 1.1379 0.0000 1.9949 1.9926 1.9941 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4009 0.0127 -0.4529 9.9226 -2.2670 0.0002 -2.1252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1159 0.1664 1.7293 0.1962 0.0516 0.2922 0.0156 0.3358 :VZZ002: EFG INSIDE SPHERE 2 = -10.086167 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.782397530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 68.430990475 = 24.8967887633 sum_i Sigma_oo(i)*n(i)/2= 74.1059479931 *n/2= 74.1348213911 :EORB -0.838447753414 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347272311 Ry :2S 001: 2S -59.263705011 Ry :2PP001: 2P* -50.966601340 Ry :2P 001: 2P -50.049123441 Ry :3S 001: 3S -5.946848352 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 749.227 0.000 0.000 -749.227 :1S 002: 1S -2322.280097656 Ry :2S 002: 2S -355.336175799 Ry :2PP002: 2P* -332.861353256 Ry :2P 002: 2P -312.686404375 Ry :3S 002: 3S -70.080259585 Ry :3PP002: 3P* -60.842408831 Ry :3P 002: 3P -57.082091780 Ry :3DD002: 3D* -40.793974940 Ry :3D 002: 3D -40.007689629 Ry :4S 002: 4S -11.279273028 Ry :4PP002: 4P* -8.105477994 Ry :4P 002: 4P -7.392013634 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.523922 0.000000 14882.802022 14888.325944 :RTO002: 2 115.196617 0.000000 226135.448603 226250.645220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3064189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3309716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0129214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3122101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0126557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002137 :DIS : CHARGE DISTANCE ( 0.0003729 for atom 1 spin 1) 0.0002933 :BIG check (qbig,qrms,qtot) 0.124D-03 0.215D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36818 DISTAN 0.0000486 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0000751 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.5682 Expected 0.3744 Next 0.2675 All 0.5898 :INFO : Bounds 0.339D+00 0.200D+00 0.374D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.558 RED 0.568 PRED 0.374 NEXT 0.267 :INFO : DMIXM and Projections 0.200D+00 0.267D+00 :DIRP : |BROYD|= 0.435D-03 |PRATT|= 0.215D-03 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.917D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3121167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.336521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.861 0.000 0.000 -61.861 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.861 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.861000000 partial forces ------- FeTe.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41349E+00 :EFG001: EFG = -0.13982 *10**21 V / m**2 V20 TOT/SRF= -0.12109 0.01467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06991 0.00000 0.00000 0.06991 0.00000 0.00000 0.00000 0.06991 0.00000 0.00000 0.06991 0.00000 0.00000 0.00000 -0.13982 0.00000 0.00000 -0.13982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98033E-01 :EFG002: EFG = -10.04209 *10**21 V / m**2 V20 TOT/SRF= -8.69671 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 5.02105 0.00000 0.00000 5.02105 0.00000 0.00000 0.00000 5.02105 0.00000 0.00000 5.02105 0.00000 0.00000 0.00000 -10.04209 0.00000 0.00000 -10.04209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 685.819 0.000 0.000 685.819 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4368576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4368576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325322E-03 :DEN : DENSITY INTEGRALS = -12811.366344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45226 0.62986 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18074 -0.45226 -0.72849 v5,v5c,v5x 0.11734 0.62986 -0.51251 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00624 0.70556 -0.69932 v5,v5c,v5x 0.00624 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603299 -3.4603299 -3.4539822 -3.4528313 -3.4528313 :EIG00006: -3.4523060 -2.2686703 -2.2686479 -2.2675383 -2.2674493 :EIG00011: -2.2668451 -2.2668451 -2.2665999 -2.2665999 -2.2654788 :EIG00016: -2.2654362 -0.4923566 -0.3904701 0.0110438 0.1849719 :EIG00021: 0.2204709 0.2204709 0.2569625 0.2929626 0.2929626 :EIG00026: 0.3289181 0.3661123 0.4280329 0.4280329 0.4324519 :EIG00031: 0.4594167 0.4784400 0.6072543 0.6072543 0.6921965 :EIG00036: 0.8082091 0.8082332 0.8670473 0.8670473 0.8702028 :EIG00041: 1.1397084 1.1509247 1.1601661 1.3416424 1.3416424 :EIG00046: 1.3649206 1.4023692 1.4302472 1.4302472 1.4590173 :EIG00051: 1.5483724 1.5483724 1.6386298 1.6985688 1.7030146 :EIG00056: 1.7030146 1.7129367 1.7341292 1.7622332 1.8673495 :EIG00061: 1.9305625 1.9305625 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158409 0.225091 2.00000000 :BAN00023: 23 0.201405 0.266935 2.00000000 :BAN00024: 24 0.221334 0.317949 2.00000000 :BAN00025: 25 0.270455 0.334565 2.00000000 :BAN00026: 26 0.286318 0.360319 2.00000000 :BAN00027: 27 0.308355 0.373433 2.00000000 :BAN00028: 28 0.312787 0.430033 1.99586141 :BAN00029: 29 0.369510 0.432455 1.81184312 :BAN00030: 30 0.371214 0.444706 1.72288256 :BAN00031: 31 0.403933 0.499543 0.29470850 :BAN00032: 32 0.404170 0.510164 0.17470633 :BAN00033: 33 0.467463 0.607254 0.00000000 :BAN00034: 34 0.469708 0.607254 0.00000000 :BAN00035: 35 0.687607 0.863087 0.00000000 :BAN00036: 36 0.692891 0.882672 0.00000000 :BAN00037: 37 0.714718 0.924201 0.00000000 Energy to separate low and high energystates: -0.03896 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91673 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4965 6.2842 0.0327 2.1594 4.3371 0.0000 1.3305 1.1887 1.3013 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4450 6.0586 -3.4219 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1398 0.4378 0.2025 6.2302 0.3448 0.0265 0.2525 :VZZ001: EFG INSIDE SPHERE 1 = -0.604767 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7701 9.9759 0.0160 0.6108 1.1593 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4529 9.9226 -2.2669 0.0002 -2.1251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7574 0.1947 0.0533 0.2945 0.0158 0.3359 :VZZ002: EFG INSIDE SPHERE 2 = -8.801151 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.794750123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347323156 Ry :2S 001: 2S -59.263760007 Ry :2PP001: 2P* -50.966656187 Ry :2P 001: 2P -50.049178296 Ry :3S 001: 3S -5.946876313 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 748.095 0.000 0.000 -748.095 :1S 002: 1S -2322.279940656 Ry :2S 002: 2S -355.336023773 Ry :2PP002: 2P* -332.861200024 Ry :2P 002: 2P -312.686251501 Ry :3S 002: 3S -70.080123544 Ry :3PP002: 3P* -60.842272074 Ry :3P 002: 3P -57.081955939 Ry :3DD002: 3D* -40.793836713 Ry :3D 002: 3D -40.007551696 Ry :4S 002: 4S -11.279176371 Ry :4PP002: 4P* -8.105384292 Ry :4P 002: 4P -7.391922273 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568883 0.000000 14882.802469 14888.371353 :RTO002: 2 115.149087 0.000000 226135.444815 226250.593902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2542212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0426541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3121167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0757209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0279825 :DIS : CHARGE DISTANCE ( 0.0757209 for atom 1 spin 1) 0.0518517 :BIG check (qbig,qrms,qtot) 0.252D-01 0.404D-01 0.519D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36835 DISTAN 0.0027513 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0133890 :REDuction and DMIX in Broyd: 1.0015 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 132.2049 Expected 0.2675 Next 0.0067 All 173.4179 :INFO : Bounds 0.100D+00 0.200D+00 0.148D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.681 RED 132.205 PRED 0.267 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.674D-02 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.630D-02 ANGLE= 84.0 DEGREES :DIRB : |BROYD|= 0.329D-02 |PRATT|= 0.796D-01 ANGLE= 78.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3122470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.297977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 62.276 0.000 0.000 -62.276 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -62.276 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -62.276000000 partial forces ------- FeTe.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41349E+00 :EFG001: EFG = -0.12191 *10**21 V / m**2 V20 TOT/SRF= -0.10557 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 0.06095 0.00000 0.00000 0.06095 0.00000 0.00000 0.00000 0.06095 0.00000 0.00000 0.06095 0.00000 0.00000 0.00000 -0.12191 0.00000 0.00000 -0.12191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98054E-01 :EFG002: EFG = -10.02421 *10**21 V / m**2 V20 TOT/SRF= -8.68122 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 5.01210 0.00000 0.00000 5.01210 0.00000 0.00000 0.00000 5.01210 0.00000 0.00000 5.01210 0.00000 0.00000 0.00000 -10.02421 0.00000 0.00000 -10.02421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 671.770 0.000 0.000 671.770 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4373065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4373065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327178E-03 :DEN : DENSITY INTEGRALS = -12811.346246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45227 0.62982 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18073 -0.45227 -0.72846 v5,v5c,v5x 0.11731 0.62982 -0.51252 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00625 0.70557 -0.69931 v5,v5c,v5x 0.00625 0.70557 -0.69931 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4604228 -3.4604228 -3.4541045 -3.4529250 -3.4529250 :EIG00006: -3.4524285 -2.2687207 -2.2686982 -2.2675895 -2.2675006 :EIG00011: -2.2669008 -2.2669008 -2.2666556 -2.2666556 -2.2655371 :EIG00016: -2.2654944 -0.4923501 -0.3904582 0.0110188 0.1849314 :EIG00021: 0.2204285 0.2204285 0.2568960 0.2929484 0.2929484 :EIG00026: 0.3288378 0.3660315 0.4279609 0.4279609 0.4323761 :EIG00031: 0.4593745 0.4783558 0.6072170 0.6072170 0.6921929 :EIG00036: 0.8081802 0.8082159 0.8670256 0.8670256 0.8702009 :EIG00041: 1.1396763 1.1508996 1.1601445 1.3416390 1.3416390 :EIG00046: 1.3649016 1.4023624 1.4302398 1.4302398 1.4590309 :EIG00051: 1.5483481 1.5483481 1.6385973 1.6985547 1.7030071 :EIG00056: 1.7030071 1.7129260 1.7341094 1.7622129 1.8673276 :EIG00061: 1.9305431 1.9305431 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158409 0.225067 2.00000000 :BAN00023: 23 0.201366 0.266869 2.00000000 :BAN00024: 24 0.221300 0.317924 2.00000000 :BAN00025: 25 0.270388 0.334492 2.00000000 :BAN00026: 26 0.286247 0.360264 2.00000000 :BAN00027: 27 0.308280 0.373350 2.00000000 :BAN00028: 28 0.312732 0.429989 1.99585460 :BAN00029: 29 0.369430 0.432379 1.81190883 :BAN00030: 30 0.371137 0.444648 1.72288505 :BAN00031: 31 0.403842 0.499486 0.29469755 :BAN00032: 32 0.404080 0.510113 0.17465397 :BAN00033: 33 0.467389 0.607217 0.00000000 :BAN00034: 34 0.469625 0.607217 0.00000000 :BAN00035: 35 0.687584 0.863053 0.00000000 :BAN00036: 36 0.692853 0.882635 0.00000000 :BAN00037: 37 0.714683 0.924179 0.00000000 Energy to separate low and high energystates: -0.03898 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91666 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4964 6.2847 0.0327 2.1594 4.3370 0.0000 1.3306 1.1887 1.3013 2.4641 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0586 -3.4220 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1397 0.4378 0.2025 6.2307 0.3447 0.0265 0.2524 :VZZ001: EFG INSIDE SPHERE 1 = -0.612636 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7699 9.9759 0.0160 0.6108 1.1591 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4529 9.9226 -2.2670 0.0002 -2.1248 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7572 0.1947 0.0533 0.2945 0.0158 0.3358 :VZZ002: EFG INSIDE SPHERE 2 = -8.811117 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.798179670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347459174 Ry :2S 001: 2S -59.263882454 Ry :2PP001: 2P* -50.966780224 Ry :2P 001: 2P -50.049302179 Ry :3S 001: 3S -5.946982856 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 737.341 0.000 0.000 -737.341 :1S 002: 1S -2322.280230179 Ry :2S 002: 2S -355.336286853 Ry :2PP002: 2P* -332.861469486 Ry :2P 002: 2P -312.686519094 Ry :3S 002: 3S -70.080315645 Ry :3PP002: 3P* -60.842467230 Ry :3P 002: 3P -57.082147712 Ry :3DD002: 3D* -40.794038150 Ry :3D 002: 3D -40.007751978 Ry :4S 002: 4S -11.279259804 Ry :4PP002: 4P* -8.105461702 Ry :4P 002: 4P -7.391994668 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568999 0.000000 14882.803320 14888.372319 :RTO002: 2 115.148399 0.000000 226135.456100 226250.604500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2546854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0424521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3122470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0751494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0276548 :DIS : CHARGE DISTANCE ( 0.0751494 for atom 1 spin 1) 0.0514021 :BIG check (qbig,qrms,qtot) 0.250D-01 0.400D-01 0.514D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36828 DISTAN 0.0027290 :CHARG: CLM CHARGE TOTAL 4.78555 DISTAN 0.0132887 :REDuction and DMIX in Broyd: 1.0023 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9922 Expected 0.0067 Next 0.0044 All 0.9925 :INFO : Bounds 0.101D+00 0.200D+00 0.230D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.804 RED 0.992 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.436D-02 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.651D-02 ANGLE= 83.7 DEGREES :DIRB : |BROYD|= 0.324D-02 |PRATT|= 0.796D-01 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3118922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0128926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.298006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 65.571 0.000 0.000 -65.571 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -65.571 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -65.571000000 partial forces ------- FeTe.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41355E+00 :EFG001: EFG = -0.13399 *10**21 V / m**2 V20 TOT/SRF= -0.11604 0.01469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06699 0.00000 0.00000 0.06699 0.00000 0.00000 0.00000 0.06699 0.00000 0.00000 0.06699 0.00000 0.00000 0.00000 -0.13399 0.00000 0.00000 -0.13399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98059E-01 :EFG002: EFG = -10.03610 *10**21 V / m**2 V20 TOT/SRF= -8.69152 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 5.01805 0.00000 0.00000 5.01805 0.00000 0.00000 0.00000 5.01805 0.00000 0.00000 5.01805 0.00000 0.00000 0.00000 -10.03610 0.00000 0.00000 -10.03610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 674.105 0.000 0.000 674.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325483E-03 :DEN : DENSITY INTEGRALS = -12811.379945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45220 0.62974 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18068 -0.45220 -0.72849 v5,v5c,v5x 0.11725 0.62974 -0.51249 :VZERY:v0,v0c,v0x -0.68311 0.00000 -0.68311 v5,v5c,v5x -0.68311 0.00000 -0.68311 :VZERX:v0,v0c,v0x 0.00625 0.70556 -0.69932 v5,v5c,v5x 0.00625 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603021 -3.4603021 -3.4539706 -3.4528037 -3.4528037 :EIG00006: -3.4522945 -2.2685598 -2.2685374 -2.2674278 -2.2673389 :EIG00011: -2.2667371 -2.2667371 -2.2664918 -2.2664918 -2.2653715 :EIG00016: -2.2653289 -0.4923102 -0.3904125 0.0110548 0.1850129 :EIG00021: 0.2205121 0.2205121 0.2570032 0.2930024 0.2930024 :EIG00026: 0.3289334 0.3661352 0.4280543 0.4280543 0.4324880 :EIG00031: 0.4594095 0.4784720 0.6072772 0.6072772 0.6922433 :EIG00036: 0.8082137 0.8082683 0.8670626 0.8670626 0.8702270 :EIG00041: 1.1397156 1.1509153 1.1601580 1.3416714 1.3416714 :EIG00046: 1.3649151 1.4023692 1.4302502 1.4302502 1.4590597 :EIG00051: 1.5483847 1.5483847 1.6386263 1.6985721 1.7030251 :EIG00056: 1.7030251 1.7129790 1.7341435 1.7622715 1.8673711 :EIG00061: 1.9305612 1.9305612 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158425 0.225127 2.00000000 :BAN00023: 23 0.201437 0.266975 2.00000000 :BAN00024: 24 0.221343 0.317997 2.00000000 :BAN00025: 25 0.270494 0.334600 2.00000000 :BAN00026: 26 0.286347 0.360334 2.00000000 :BAN00027: 27 0.308385 0.373458 2.00000000 :BAN00028: 28 0.312820 0.430033 1.99587273 :BAN00029: 29 0.369543 0.432491 1.81185174 :BAN00030: 30 0.371249 0.444735 1.72272867 :BAN00031: 31 0.403959 0.499560 0.29482759 :BAN00032: 32 0.404195 0.510187 0.17471927 :BAN00033: 33 0.467474 0.607277 0.00000000 :BAN00034: 34 0.469721 0.607277 0.00000000 :BAN00035: 35 0.687619 0.863093 0.00000000 :BAN00036: 36 0.692896 0.882670 0.00000000 :BAN00037: 37 0.714723 0.924229 0.00000000 Energy to separate low and high energystates: -0.03895 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91676 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4964 6.2842 0.0327 2.1594 4.3370 0.0000 1.3305 1.1886 1.3013 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0586 -3.4219 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1398 0.4378 0.2025 6.2302 0.3448 0.0265 0.2525 :VZZ001: EFG INSIDE SPHERE 1 = -0.608304 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7701 9.9759 0.0160 0.6108 1.1593 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4529 9.9226 -2.2668 0.0002 -2.1247 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7574 0.1947 0.0533 0.2946 0.0158 0.3359 :VZZ002: EFG INSIDE SPHERE 2 = -8.805356 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.791381634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347303519 Ry :2S 001: 2S -59.263749699 Ry :2PP001: 2P* -50.966644596 Ry :2P 001: 2P -50.049166816 Ry :3S 001: 3S -5.946855843 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.282 0.000 0.000 -739.282 :1S 002: 1S -2322.279803859 Ry :2S 002: 2S -355.335883390 Ry :2PP002: 2P* -332.861060466 Ry :2P 002: 2P -312.686111709 Ry :3S 002: 3S -70.079979087 Ry :3PP002: 3P* -60.842127744 Ry :3P 002: 3P -57.081811692 Ry :3DD002: 3D* -40.793692624 Ry :3D 002: 3D -40.007407603 Ry :4S 002: 4S -11.279052971 Ry :4PP002: 4P* -8.105263517 Ry :4P 002: 4P -7.391803459 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568666 0.000000 14882.802643 14888.371309 :RTO002: 2 115.143788 0.000000 226135.443157 226250.586945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2541561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0425824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3118922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0128926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0756493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0278504 :DIS : CHARGE DISTANCE ( 0.0756493 for atom 1 spin 1) 0.0517498 :BIG check (qbig,qrms,qtot) 0.252D-01 0.403D-01 0.517D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36863 DISTAN 0.0027387 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0133722 :REDuction and DMIX in Broyd: 1.0017 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0049 Expected 0.0044 Next 0.0029 All 1.0063 :INFO : Bounds 0.100D+00 0.200D+00 0.339D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 1.005 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.295D-02 :DIRP : |BROYD|= 0.706D-03 |PRATT|= 0.675D-02 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.797D-01 ANGLE= 106.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3121187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.297966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 65.177 0.000 0.000 -65.177 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 -65.177 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 -65.177000000 partial forces ------- FeTe.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41350E+00 :EFG001: EFG = -0.13784 *10**21 V / m**2 V20 TOT/SRF= -0.11938 0.01468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06892 0.00000 0.00000 0.06892 0.00000 0.00000 0.00000 0.06892 0.00000 0.00000 0.06892 0.00000 0.00000 0.00000 -0.13784 0.00000 0.00000 -0.13784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98035E-01 :EFG002: EFG = -10.03864 *10**21 V / m**2 V20 TOT/SRF= -8.69371 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 5.01932 0.00000 0.00000 5.01932 0.00000 0.00000 0.00000 5.01932 0.00000 0.00000 5.01932 0.00000 0.00000 0.00000 -10.03864 0.00000 0.00000 -10.03864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 682.995 0.000 0.000 682.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325660E-03 :DEN : DENSITY INTEGRALS = -12811.368045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45225 0.62983 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18073 -0.45225 -0.72848 v5,v5c,v5x 0.11732 0.62983 -0.51251 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00624 0.70556 -0.69932 v5,v5c,v5x 0.00624 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603292 -3.4603292 -3.4539830 -3.4528307 -3.4528307 :EIG00006: -3.4523068 -2.2686604 -2.2686381 -2.2675286 -2.2674396 :EIG00011: -2.2668359 -2.2668359 -2.2665907 -2.2665907 -2.2654700 :EIG00016: -2.2654274 -0.4923515 -0.3904632 0.0110423 0.1849754 :EIG00021: 0.2204752 0.2204752 0.2569652 0.2929666 0.2929666 :EIG00026: 0.3289170 0.3661127 0.4280338 0.4280338 0.4324541 :EIG00031: 0.4594101 0.4784410 0.6072550 0.6072550 0.6922010 :EIG00036: 0.8082076 0.8082364 0.8670468 0.8670468 0.8702049 :EIG00041: 1.1397062 1.1509208 1.1601619 1.3416460 1.3416460 :EIG00046: 1.3649167 1.4023682 1.4302456 1.4302456 1.4590245 :EIG00051: 1.5483709 1.5483709 1.6386212 1.6985658 1.7030143 :EIG00056: 1.7030143 1.7129411 1.7341297 1.7622328 1.8673495 :EIG00061: 1.9305614 1.9305614 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158409 0.225094 2.00000000 :BAN00023: 23 0.201407 0.266938 2.00000000 :BAN00024: 24 0.221331 0.317954 2.00000000 :BAN00025: 25 0.270457 0.334567 2.00000000 :BAN00026: 26 0.286320 0.360318 2.00000000 :BAN00027: 27 0.308356 0.373434 2.00000000 :BAN00028: 28 0.312790 0.430028 1.99586340 :BAN00029: 29 0.369512 0.432457 1.81184123 :BAN00030: 30 0.371217 0.444709 1.72286365 :BAN00031: 31 0.403934 0.499542 0.29472499 :BAN00032: 32 0.404171 0.510165 0.17470672 :BAN00033: 33 0.467462 0.607255 0.00000000 :BAN00034: 34 0.469707 0.607255 0.00000000 :BAN00035: 35 0.687606 0.863084 0.00000000 :BAN00036: 36 0.692889 0.882667 0.00000000 :BAN00037: 37 0.714716 0.924202 0.00000000 Energy to separate low and high energystates: -0.03896 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91674 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4965 6.2842 0.0327 2.1594 4.3371 0.0000 1.3305 1.1887 1.3013 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0586 -3.4219 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1398 0.4378 0.2025 6.2302 0.3448 0.0265 0.2525 :VZZ001: EFG INSIDE SPHERE 1 = -0.605030 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7701 9.9759 0.0160 0.6108 1.1593 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4529 9.9226 -2.2669 0.0002 -2.1250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7574 0.1947 0.0533 0.2946 0.0158 0.3359 :VZZ002: EFG INSIDE SPHERE 2 = -8.802323 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.794495185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347304813 Ry :2S 001: 2S -59.263748417 Ry :2PP001: 2P* -50.966643617 Ry :2P 001: 2P -50.049165813 Ry :3S 001: 3S -5.946876347 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 745.978 0.000 0.000 -745.978 :1S 002: 1S -2322.279915148 Ry :2S 002: 2S -355.336002220 Ry :2PP002: 2P* -332.861177684 Ry :2P 002: 2P -312.686229396 Ry :3S 002: 3S -70.080108431 Ry :3PP002: 3P* -60.842256689 Ry :3P 002: 3P -57.081940802 Ry :3DD002: 3D* -40.793820845 Ry :3D 002: 3D -40.007535918 Ry :4S 002: 4S -11.279165920 Ry :4PP002: 4P* -8.105374022 Ry :4P 002: 4P -7.391912162 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568857 0.000000 14882.802291 14888.371148 :RTO002: 2 115.148400 0.000000 226135.444091 226250.592491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2542145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0426450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3121187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0756915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0279639 :DIS : CHARGE DISTANCE ( 0.0756915 for atom 1 spin 1) 0.0518277 :BIG check (qbig,qrms,qtot) 0.252D-01 0.403D-01 0.518D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36835 DISTAN 0.0027498 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0133863 :REDuction and DMIX in Broyd: 1.0015 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0026 Expected 0.0029 Next 0.0013 All 1.0011 :INFO : Bounds 0.100D+00 0.200D+00 0.764D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 1.003 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.131D-02 :DIRP : |BROYD|= 0.902D-03 |PRATT|= 0.723D-02 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.797D-01 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3119402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.297976 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 62.983 0.000 0.000 -62.983 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 -62.983 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 -62.983000000 partial forces ------- FeTe.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41347E+00 :EFG001: EFG = -0.13812 *10**21 V / m**2 V20 TOT/SRF= -0.11962 0.01464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06906 0.00000 0.00000 0.06906 0.00000 0.00000 0.00000 0.06906 0.00000 0.00000 0.06906 0.00000 0.00000 0.00000 -0.13812 0.00000 0.00000 -0.13812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98039E-01 :EFG002: EFG = -10.04663 *10**21 V / m**2 V20 TOT/SRF= -8.70064 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 5.02332 0.00000 0.00000 5.02332 0.00000 0.00000 0.00000 5.02332 0.00000 0.00000 5.02332 0.00000 0.00000 0.00000 -10.04663 0.00000 0.00000 -10.04663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 687.515 0.000 0.000 687.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4367333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4367333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325651E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325651E-03 :DEN : DENSITY INTEGRALS = -12811.367917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45223 0.62987 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18072 -0.45223 -0.72849 v5,v5c,v5x 0.11736 0.62987 -0.51251 :VZERY:v0,v0c,v0x -0.68311 0.00000 -0.68311 v5,v5c,v5x -0.68311 0.00000 -0.68311 :VZERX:v0,v0c,v0x 0.00623 0.70556 -0.69933 v5,v5c,v5x 0.00623 0.70556 -0.69933 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4602669 -3.4602669 -3.4539281 -3.4527678 -3.4527678 :EIG00006: -3.4522517 -2.2686566 -2.2686343 -2.2675246 -2.2674356 :EIG00011: -2.2668321 -2.2668321 -2.2665869 -2.2665869 -2.2654655 :EIG00016: -2.2654229 -0.4923507 -0.3904644 0.0110544 0.1849999 :EIG00021: 0.2204972 0.2204972 0.2570065 0.2929772 0.2929772 :EIG00026: 0.3289574 0.3661541 0.4280705 0.4280705 0.4325076 :EIG00031: 0.4594358 0.4784974 0.6072792 0.6072792 0.6922048 :EIG00036: 0.8082260 0.8082535 0.8670569 0.8670569 0.8702101 :EIG00041: 1.1397250 1.1509354 1.1601801 1.3416460 1.3416460 :EIG00046: 1.3649281 1.4023751 1.4302556 1.4302556 1.4590134 :EIG00051: 1.5483865 1.5483865 1.6386523 1.6985825 1.7030205 :EIG00056: 1.7030205 1.7129465 1.7341436 1.7622496 1.8673599 :EIG00061: 1.9305701 1.9305701 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158416 0.225111 2.00000000 :BAN00023: 23 0.201427 0.266978 2.00000000 :BAN00024: 24 0.221352 0.317969 2.00000000 :BAN00025: 25 0.270498 0.334609 2.00000000 :BAN00026: 26 0.286358 0.360349 2.00000000 :BAN00027: 27 0.308396 0.373476 2.00000000 :BAN00028: 28 0.312814 0.430055 1.99587080 :BAN00029: 29 0.369557 0.432510 1.81186656 :BAN00030: 30 0.371262 0.444738 1.72273308 :BAN00031: 31 0.403981 0.499575 0.29477982 :BAN00032: 32 0.404217 0.510198 0.17474974 :BAN00033: 33 0.467504 0.607279 0.00000000 :BAN00034: 34 0.469754 0.607279 0.00000000 :BAN00035: 35 0.687620 0.863105 0.00000000 :BAN00036: 36 0.692912 0.882690 0.00000000 :BAN00037: 37 0.714740 0.924216 0.00000000 Energy to separate low and high energystates: -0.03895 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4965 6.2840 0.0327 2.1594 4.3371 0.0000 1.3305 1.1886 1.3012 2.4637 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0586 -3.4219 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1398 0.4379 0.2025 6.2300 0.3448 0.0265 0.2525 :VZZ001: EFG INSIDE SPHERE 1 = -0.606448 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.045064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7702 9.9759 0.0160 0.6108 1.1593 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4528 9.9226 -2.2669 0.0002 -2.1252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7575 0.1947 0.0533 0.2946 0.0158 0.3359 :VZZ002: EFG INSIDE SPHERE 2 = -8.798319 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.793040672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347254128 Ry :2S 001: 2S -59.263689180 Ry :2PP001: 2P* -50.966585014 Ry :2P 001: 2P -50.049107163 Ry :3S 001: 3S -5.946813557 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 749.269 0.000 0.000 -749.269 :1S 002: 1S -2322.280022260 Ry :2S 002: 2S -355.336082182 Ry :2PP002: 2P* -332.861263334 Ry :2P 002: 2P -312.686313359 Ry :3S 002: 3S -70.080139659 Ry :3PP002: 3P* -60.842289964 Ry :3P 002: 3P -57.081972200 Ry :3DD002: 3D* -40.793857930 Ry :3D 002: 3D -40.007572317 Ry :4S 002: 4S -11.279164264 Ry :4PP002: 4P* -8.105371874 Ry :4P 002: 4P -7.391909421 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568895 0.000000 14882.802058 14888.370954 :RTO002: 2 115.148959 0.000000 226135.448961 226250.597920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2539875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0427383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3119402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3312641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0760652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0280428 :DIS : CHARGE DISTANCE ( 0.0760652 for atom 1 spin 1) 0.0520540 :BIG check (qbig,qrms,qtot) 0.254D-01 0.405D-01 0.521D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36852 DISTAN 0.0027549 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0134443 :REDuction and DMIX in Broyd: 1.0011 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0031 Expected 0.0013 Next 0.0012 All 1.0043 :INFO : Bounds 0.996D-01 0.200D+00 0.848D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.486 RED 1.003 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.996D-01 0.118D-02 :DIRP : |BROYD|= 0.547D-03 |PRATT|= 0.766D-02 ANGLE= 91.4 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.797D-01 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3121004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.297967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.754 0.000 0.000 -61.754 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.754 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.754000000 partial forces ------- FeTe.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41347E+00 :EFG001: EFG = -0.13847 *10**21 V / m**2 V20 TOT/SRF= -0.11992 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 0.06923 0.00000 0.00000 0.06923 0.00000 0.00000 0.00000 0.06923 0.00000 0.00000 0.06923 0.00000 0.00000 0.00000 -0.13847 0.00000 0.00000 -0.13847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98041E-01 :EFG002: EFG = -10.04187 *10**21 V / m**2 V20 TOT/SRF= -8.69652 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 5.02094 0.00000 0.00000 5.02094 0.00000 0.00000 0.00000 5.02094 0.00000 0.00000 5.02094 0.00000 0.00000 0.00000 -10.04187 0.00000 0.00000 -10.04187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 686.873 0.000 0.000 686.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4368658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4368658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326010E-03 :DEN : DENSITY INTEGRALS = -12811.364408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45228 0.62988 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18076 -0.45228 -0.72849 v5,v5c,v5x 0.11736 0.62988 -0.51251 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00624 0.70556 -0.69932 v5,v5c,v5x 0.00624 0.70556 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4603737 -3.4603737 -3.4540265 -3.4528755 -3.4528755 :EIG00006: -3.4523504 -2.2686539 -2.2686315 -2.2675219 -2.2674329 :EIG00011: -2.2668294 -2.2668294 -2.2665842 -2.2665842 -2.2654632 :EIG00016: -2.2654205 -0.4923526 -0.3904651 0.0110427 0.1849510 :EIG00021: 0.2204502 0.2204502 0.2569274 0.2929563 0.2929563 :EIG00026: 0.3288905 0.3660811 0.4280039 0.4280039 0.4324125 :EIG00031: 0.4594212 0.4783982 0.6072453 0.6072453 0.6921948 :EIG00036: 0.8082025 0.8082224 0.8670438 0.8670438 0.8702025 :EIG00041: 1.1397047 1.1509230 1.1601660 1.3416377 1.3416377 :EIG00046: 1.3649294 1.4023725 1.4302519 1.4302519 1.4590167 :EIG00051: 1.5483725 1.5483725 1.6386366 1.6985727 1.7030163 :EIG00056: 1.7030163 1.7129312 1.7341239 1.7622349 1.8673476 :EIG00061: 1.9305575 1.9305575 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158414 0.225081 2.00000000 :BAN00023: 23 0.201392 0.266900 2.00000000 :BAN00024: 24 0.221332 0.317936 2.00000000 :BAN00025: 25 0.270420 0.334530 2.00000000 :BAN00026: 26 0.286288 0.360304 2.00000000 :BAN00027: 27 0.308322 0.373400 2.00000000 :BAN00028: 28 0.312761 0.430032 1.99585131 :BAN00029: 29 0.369474 0.432415 1.81186204 :BAN00030: 30 0.371178 0.444681 1.72297112 :BAN00031: 31 0.403895 0.499525 0.29464311 :BAN00032: 32 0.404133 0.510145 0.17467242 :BAN00033: 33 0.467437 0.607245 0.00000000 :BAN00034: 34 0.469678 0.607245 0.00000000 :BAN00035: 35 0.687603 0.863086 0.00000000 :BAN00036: 36 0.692883 0.882672 0.00000000 :BAN00037: 37 0.714709 0.924195 0.00000000 Energy to separate low and high energystates: -0.03896 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91670 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255010 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4965 6.2845 0.0327 2.1594 4.3371 0.0000 1.3306 1.1887 1.3013 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0586 -3.4220 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1398 0.4378 0.2025 6.2305 0.3447 0.0265 0.2524 :VZZ001: EFG INSIDE SPHERE 1 = -0.605559 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7700 9.9759 0.0160 0.6108 1.1592 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4528 9.9226 -2.2669 0.0002 -2.1251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7573 0.1947 0.0533 0.2945 0.0158 0.3358 :VZZ002: EFG INSIDE SPHERE 2 = -8.803006 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.795408902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347386508 Ry :2S 001: 2S -59.263825633 Ry :2PP001: 2P* -50.966721728 Ry :2P 001: 2P -50.049243839 Ry :3S 001: 3S -5.946922007 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 748.841 0.000 0.000 -748.841 :1S 002: 1S -2322.279959933 Ry :2S 002: 2S -355.336033939 Ry :2PP002: 2P* -332.861212117 Ry :2P 002: 2P -312.686263023 Ry :3S 002: 3S -70.080117224 Ry :3PP002: 3P* -60.842266443 Ry :3P 002: 3P -57.081949684 Ry :3DD002: 3D* -40.793832373 Ry :3D 002: 3D -40.007547126 Ry :4S 002: 4S -11.279160100 Ry :4PP002: 4P* -8.105368027 Ry :4P 002: 4P -7.391905934 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.568997 0.000000 14882.802837 14888.371834 :RTO002: 2 115.148524 0.000000 226135.446336 226250.594860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2544738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0425326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99420 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3121004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3311914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0754814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0278560 :DIS : CHARGE DISTANCE ( 0.0754814 for atom 1 spin 1) 0.0516687 :BIG check (qbig,qrms,qtot) 0.252D-01 0.402D-01 0.517D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36844 DISTAN 0.0027388 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0133410 :REDuction and DMIX in Broyd: 1.0018 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9933 Expected 0.0012 Next 0.0031 All 0.9923 :INFO : Bounds 0.100D+00 0.200D+00 0.324D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.847 RED 0.993 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.309D-02 :DIRP : |BROYD|= 0.450D-03 |PRATT|= 0.829D-02 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.798D-01 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3123025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.297995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.968 0.000 0.000 -61.968 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.968 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.968000000 partial forces ------- FeTe.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41344E+00 :EFG001: EFG = -0.14015 *10**21 V / m**2 V20 TOT/SRF= -0.12138 0.01462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07008 0.00000 0.00000 0.07008 0.00000 0.00000 0.00000 0.07008 0.00000 0.00000 0.07008 0.00000 0.00000 0.00000 -0.14015 0.00000 0.00000 -0.14015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98060E-01 :EFG002: EFG = -10.03656 *10**21 V / m**2 V20 TOT/SRF= -8.69192 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 5.01828 0.00000 0.00000 5.01828 0.00000 0.00000 0.00000 5.01828 0.00000 0.00000 5.01828 0.00000 0.00000 0.00000 -10.03656 0.00000 0.00000 -10.03656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 687.535 0.000 0.000 687.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369526E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325824E-03 :DEN : DENSITY INTEGRALS = -12811.361456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45238 0.62992 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18087 -0.45238 -0.72848 v5,v5c,v5x 0.11740 0.62992 -0.51251 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00625 0.70557 -0.69932 v5,v5c,v5x 0.00625 0.70557 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4605219 -3.4605219 -3.4541619 -3.4530246 -3.4530246 :EIG00006: -3.4524860 -2.2686257 -2.2686034 -2.2674937 -2.2674047 :EIG00011: -2.2668022 -2.2668022 -2.2665570 -2.2665570 -2.2654364 :EIG00016: -2.2653938 -0.4923483 -0.3904576 0.0110281 0.1848741 :EIG00021: 0.2203805 0.2203805 0.2568061 0.2929300 0.2929300 :EIG00026: 0.3287969 0.3659769 0.4279095 0.4279095 0.4322744 :EIG00031: 0.4594155 0.4782565 0.6072095 0.6072095 0.6921811 :EIG00036: 0.8081761 0.8081820 0.8670228 0.8670228 0.8701947 :EIG00041: 1.1396836 1.1509107 1.1601544 1.3416203 1.3416203 :EIG00046: 1.3649466 1.4023816 1.4302598 1.4302598 1.4590190 :EIG00051: 1.5483622 1.5483622 1.6386307 1.6985712 1.7030166 :EIG00056: 1.7030166 1.7129065 1.7341032 1.7622180 1.8673313 :EIG00061: 1.9305415 1.9305415 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158423 0.225039 2.00000000 :BAN00023: 23 0.201341 0.266781 2.00000000 :BAN00024: 24 0.221312 0.317888 2.00000000 :BAN00025: 25 0.270301 0.334411 2.00000000 :BAN00026: 26 0.286182 0.360244 2.00000000 :BAN00027: 27 0.308212 0.373290 2.00000000 :BAN00028: 28 0.312677 0.430011 1.99581946 :BAN00029: 29 0.369351 0.432277 1.81187699 :BAN00030: 30 0.371052 0.444600 1.72335078 :BAN00031: 31 0.403771 0.499459 0.29440760 :BAN00032: 32 0.404011 0.510075 0.17456243 :BAN00033: 33 0.467349 0.607210 0.00000000 :BAN00034: 34 0.469573 0.607210 0.00000000 :BAN00035: 35 0.687583 0.863070 0.00000000 :BAN00036: 36 0.692850 0.882659 0.00000000 :BAN00037: 37 0.714669 0.924167 0.00000000 Energy to separate low and high energystates: -0.03897 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91659 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4965 6.2852 0.0327 2.1594 4.3371 0.0000 1.3307 1.1889 1.3014 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0587 -3.4221 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1397 0.4378 0.2024 6.2312 0.3446 0.0265 0.2524 :VZZ001: EFG INSIDE SPHERE 1 = -0.604358 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7697 9.9759 0.0160 0.6107 1.1590 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4528 9.9226 -2.2669 0.0002 -2.1251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1157 0.1659 1.7569 0.1947 0.0533 0.2944 0.0158 0.3357 :VZZ002: EFG INSIDE SPHERE 2 = -8.810139 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.798230787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347512406 Ry :2S 001: 2S -59.263974379 Ry :2PP001: 2P* -50.966868047 Ry :2P 001: 2P -50.049390365 Ry :3S 001: 3S -5.947069899 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 749.354 0.000 0.000 -749.354 :1S 002: 1S -2322.279892391 Ry :2S 002: 2S -355.335975451 Ry :2PP002: 2P* -332.861151779 Ry :2P 002: 2P -312.686203237 Ry :3S 002: 3S -70.080074591 Ry :3PP002: 3P* -60.842223132 Ry :3P 002: 3P -57.081907019 Ry :3DD002: 3D* -40.793787830 Ry :3D 002: 3D -40.007502813 Ry :4S 002: 4S -11.279130512 Ry :4PP002: 4P* -8.105338790 Ry :4P 002: 4P -7.391877037 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.569419 0.000000 14882.803016 14888.372435 :RTO002: 2 115.147458 0.000000 226135.444570 226250.592028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2552565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0421711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3123025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0746980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0274933 :DIS : CHARGE DISTANCE ( 0.0746980 for atom 1 spin 1) 0.0510957 :BIG check (qbig,qrms,qtot) 0.249D-01 0.398D-01 0.511D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36840 DISTAN 0.0027078 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0132008 :REDuction and DMIX in Broyd: 1.0029 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9891 Expected 0.0031 Next 0.0022 All 0.9895 :INFO : Bounds 0.101D+00 0.200D+00 0.465D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.545 RED 0.989 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.215D-02 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.948D-02 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.637D-03 |PRATT|= 0.799D-01 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3123330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.298049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.819 0.000 0.000 -61.819 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 -61.819 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 -61.819000000 partial forces ------- FeTe.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41347E+00 :EFG001: EFG = -0.14113 *10**21 V / m**2 V20 TOT/SRF= -0.12223 0.01464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07057 0.00000 0.00000 0.07057 0.00000 0.00000 0.00000 0.07057 0.00000 0.00000 0.07057 0.00000 0.00000 0.00000 -0.14113 0.00000 0.00000 -0.14113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98058E-01 :EFG002: EFG = -10.03584 *10**21 V / m**2 V20 TOT/SRF= -8.69129 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 5.01792 0.00000 0.00000 5.01792 0.00000 0.00000 0.00000 5.01792 0.00000 0.00000 5.01792 0.00000 0.00000 0.00000 -10.03584 0.00000 0.00000 -10.03584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 687.854 0.000 0.000 687.854 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4369407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326288E-03 :DEN : DENSITY INTEGRALS = -12811.359332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45238 0.62990 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18087 -0.45238 -0.72849 v5,v5c,v5x 0.11739 0.62990 -0.51251 :VZERY:v0,v0c,v0x -0.68312 0.00000 -0.68312 v5,v5c,v5x -0.68312 0.00000 -0.68312 :VZERX:v0,v0c,v0x 0.00625 0.70558 -0.69932 v5,v5c,v5x 0.00625 0.70558 -0.69932 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4575 E(BOTTOM)= -3.480 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4605455 -3.4605455 -3.4541811 -3.4530485 -3.4530485 :EIG00006: -3.4525052 -2.2686300 -2.2686076 -2.2674979 -2.2674088 :EIG00011: -2.2668060 -2.2668060 -2.2665607 -2.2665607 -2.2654401 :EIG00016: -2.2653974 -0.4923480 -0.3904576 0.0110287 0.1848702 :EIG00021: 0.2203750 0.2203750 0.2567951 0.2929275 0.2929275 :EIG00026: 0.3287855 0.3659648 0.4278978 0.4278978 0.4322563 :EIG00031: 0.4594110 0.4782362 0.6071998 0.6071998 0.6921839 :EIG00036: 0.8081701 0.8081771 0.8670247 0.8670247 0.8701947 :EIG00041: 1.1396805 1.1509083 1.1601495 1.3416244 1.3416244 :EIG00046: 1.3649427 1.4023760 1.4302547 1.4302547 1.4590229 :EIG00051: 1.5483584 1.5483584 1.6386298 1.6985666 1.7030162 :EIG00056: 1.7030162 1.7129094 1.7340976 1.7622234 1.8673339 :EIG00061: 1.9305391 1.9305391 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158419 0.225035 2.00000000 :BAN00023: 23 0.201337 0.266770 2.00000000 :BAN00024: 24 0.221307 0.317885 2.00000000 :BAN00025: 25 0.270290 0.334399 2.00000000 :BAN00026: 26 0.286172 0.360236 2.00000000 :BAN00027: 27 0.308201 0.373277 2.00000000 :BAN00028: 28 0.312675 0.430006 1.99581590 :BAN00029: 29 0.369338 0.432259 1.81186053 :BAN00030: 30 0.371039 0.444591 1.72339468 :BAN00031: 31 0.403756 0.499449 0.29438754 :BAN00032: 32 0.403996 0.510063 0.17454136 :BAN00033: 33 0.467334 0.607200 0.00000000 :BAN00034: 34 0.469557 0.607200 0.00000000 :BAN00035: 35 0.687581 0.863066 0.00000000 :BAN00036: 36 0.692844 0.882655 0.00000000 :BAN00037: 37 0.714662 0.924166 0.00000000 Energy to separate low and high energystates: -0.03897 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91657 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4319 6.4964 6.2853 0.0327 2.1594 4.3370 0.0000 1.3307 1.1889 1.3015 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0753 -0.4449 6.0587 -3.4221 0.0540 -0.4682 0.0063 -0.7473 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1397 0.4378 0.2024 6.2313 0.3446 0.0265 0.2524 :VZZ001: EFG INSIDE SPHERE 1 = -0.603507 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2803 1.7696 9.9759 0.0160 0.6107 1.1589 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1647 -0.4008 0.0127 -0.4528 9.9226 -2.2669 0.0002 -2.1251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1156 0.1659 1.7569 0.1947 0.0533 0.2944 0.0158 0.3357 :VZZ002: EFG INSIDE SPHERE 2 = -8.810541 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.798743035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.347535634 Ry :2S 001: 2S -59.264012275 Ry :2PP001: 2P* -50.966904483 Ry :2P 001: 2P -50.049426924 Ry :3S 001: 3S -5.947094215 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 749.652 0.000 0.000 -749.652 :1S 002: 1S -2322.279917693 Ry :2S 002: 2S -355.335994394 Ry :2PP002: 2P* -332.861171986 Ry :2P 002: 2P -312.686223066 Ry :3S 002: 3S -70.080083672 Ry :3PP002: 3P* -60.842232624 Ry :3P 002: 3P -57.081916154 Ry :3DD002: 3D* -40.793798039 Ry :3D 002: 3D -40.007512889 Ry :4S 002: 4S -11.279134587 Ry :4PP002: 4P* -8.105342868 Ry :4P 002: 4P -7.391881078 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.569292 0.000000 14882.803224 14888.372516 :RTO002: 2 115.147286 0.000000 226135.445480 226250.592765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2553240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0421532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3123330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3310538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0127797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0745315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0274869 :DIS : CHARGE DISTANCE ( 0.0745315 for atom 1 spin 1) 0.0510092 :BIG check (qbig,qrms,qtot) 0.248D-01 0.397D-01 0.510D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36842 DISTAN 0.0027053 :CHARG: CLM CHARGE TOTAL 4.78556 DISTAN 0.0131714 :REDuction and DMIX in Broyd: 1.0030 0.2000 :INFO : Dynamic rescale 0.612D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9984 Expected 0.0022 Next 0.0061 All 0.9978 :INFO : Bounds 0.102D+00 0.200D+00 0.163D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 6.122 RED 0.998 PRED 0.002 NEXT 0.006 :INFO : DMIXM and Projections 0.102D+00 0.613D-02 :DIRP : |BROYD|= 0.474D-02 |PRATT|= 0.105D-01 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.206D-01 |PRATT|= 0.801D-01 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3143434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3298698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0129586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.298049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.798 0.000 0.000 -61.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.798000000 partial forces ------- FeTe.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41350E+00 :EFG001: EFG = -0.16436 *10**21 V / m**2 V20 TOT/SRF= -0.14234 0.01464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08218 0.00000 0.00000 0.08218 0.00000 0.00000 0.00000 0.08218 0.00000 0.00000 0.08218 0.00000 0.00000 0.00000 -0.16436 0.00000 0.00000 -0.16436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.98194E-01 :EFG002: EFG = -9.97636 *10**21 V / m**2 V20 TOT/SRF= -8.63978 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 4.98818 0.00000 0.00000 4.98818 0.00000 0.00000 0.00000 4.98818 0.00000 0.00000 4.98818 0.00000 0.00000 0.00000 -9.97636 0.00000 0.00000 -9.97636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.743 0.000 0.000 694.743 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4374808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4374808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332202E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332202E-03 :DEN : DENSITY INTEGRALS = -12811.308501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45316 0.62994 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18171 -0.45316 -0.72855 v5,v5c,v5x 0.11751 0.62994 -0.51243 :VZERY:v0,v0c,v0x -0.68318 0.00000 -0.68318 v5,v5c,v5x -0.68318 0.00000 -0.68318 :VZERX:v0,v0c,v0x 0.00639 0.70572 -0.69933 v5,v5c,v5x 0.00639 0.70572 -0.69933 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.485 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.120 E(TOP)= 0.550 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2900 E(BOTTOM)= -2.400 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4619954 -3.4619954 -3.4554643 -3.4545006 -3.4545006 :EIG00006: -3.4537892 -2.2684495 -2.2684270 -2.2673157 -2.2672266 :EIG00011: -2.2666305 -2.2666305 -2.2663850 -2.2663850 -2.2652669 :EIG00016: -2.2652242 -0.4922960 -0.3903817 0.0109231 0.1842204 :EIG00021: 0.2197674 0.2197674 0.2557029 0.2926992 0.2926992 :EIG00026: 0.3279151 0.3650056 0.4270207 0.4270207 0.4309517 :EIG00031: 0.4593174 0.4768716 0.6068120 0.6068120 0.6921248 :EIG00036: 0.8078141 0.8078952 0.8668827 0.8668827 0.8701438 :EIG00041: 1.1394869 1.1507855 1.1599992 1.3415459 1.3415459 :EIG00046: 1.3650332 1.4023844 1.4302612 1.4302612 1.4590995 :EIG00051: 1.5482373 1.5482373 1.6385907 1.6985064 1.7030240 :EIG00056: 1.7030240 1.7127636 1.7338729 1.7621796 1.8672469 :EIG00061: 1.9303868 1.9303868 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158456 0.224613 2.00000000 :BAN00023: 23 0.200898 0.265695 2.00000000 :BAN00024: 24 0.221098 0.317481 2.00000000 :BAN00025: 25 0.269217 0.333314 2.00000000 :BAN00026: 26 0.285222 0.359667 2.00000000 :BAN00027: 27 0.307203 0.372537 2.00000000 :BAN00028: 28 0.311986 0.429780 1.99551483 :BAN00029: 29 0.368218 0.430957 1.81181422 :BAN00030: 30 0.369891 0.443855 1.72697737 :BAN00031: 31 0.402604 0.498812 0.29227755 :BAN00032: 32 0.402867 0.509375 0.17341603 :BAN00033: 33 0.466464 0.606812 0.00000000 :BAN00034: 34 0.468539 0.606812 0.00000000 :BAN00035: 35 0.687395 0.862897 0.00000000 :BAN00036: 36 0.692521 0.882506 0.00000000 :BAN00037: 37 0.714268 0.923948 0.00000000 Energy to separate low and high energystates: -0.03908 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.91550 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.262890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4320 6.4962 6.2926 0.0327 2.1593 4.3368 0.0000 1.3318 1.1906 1.3029 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0754 -0.4449 6.0587 -3.4235 0.0541 -0.4680 0.0063 -0.7472 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3566 0.1394 0.4375 0.2020 6.2385 0.3436 0.0264 0.2518 :VZZ001: EFG INSIDE SPHERE 1 = -0.581850 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.041370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2802 1.7668 9.9758 0.0160 0.6099 1.1569 0.0000 1.9954 1.9933 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1644 -0.4008 0.0127 -0.4527 9.9226 -2.2667 0.0002 -2.1252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1158 0.1656 1.7540 0.1943 0.0532 0.2935 0.0158 0.3348 :VZZ002: EFG INSIDE SPHERE 2 = -8.873430 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.826696264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.348589838 Ry :2S 001: 2S -59.265523747 Ry :2PP001: 2P* -50.968365094 Ry :2P 001: 2P -50.050891911 Ry :3S 001: 3S -5.948545262 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 755.610 0.000 0.000 -755.610 :1S 002: 1S -2322.279862933 Ry :2S 002: 2S -355.335896840 Ry :2PP002: 2P* -332.861083094 Ry :2P 002: 2P -312.686131595 Ry :3S 002: 3S -70.079920056 Ry :3PP002: 3P* -60.842071666 Ry :3P 002: 3P -57.081753056 Ry :3DD002: 3D* -40.793641807 Ry :3D 002: 3D -40.007355816 Ry :4S 002: 4S -11.278951504 Ry :4PP002: 4P* -8.105160775 Ry :4P 002: 4P -7.391699489 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.571150 0.000000 14882.804511 14888.375661 :RTO002: 2 115.135571 0.000000 226135.450627 226250.586198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3914086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2623544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0390442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3143434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3298698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0129586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0664846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0244542 :DIS : CHARGE DISTANCE ( 0.0664846 for atom 1 spin 1) 0.0454694 :BIG check (qbig,qrms,qtot) 0.222D-01 0.354D-01 0.455D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36846 DISTAN 0.0024108 :CHARG: CLM CHARGE TOTAL 4.78554 DISTAN 0.0118227 :REDuction and DMIX in Broyd: 1.0131 0.2000 :INFO : Dynamic rescale 0.682D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8944 Expected 0.0061 Next 0.0858 All 0.8975 :INFO : Bounds 0.113D+00 0.200D+00 0.117D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 6.816 RED 0.894 PRED 0.006 NEXT 0.086 :INFO : DMIXM and Projections 0.113D+00 0.858D-01 :DIRP : |BROYD|= 0.377D-01 |PRATT|= 0.116D-01 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.141D+00 |PRATT|= 0.802D-01 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3294968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3210362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0142154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.298453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 60.867 0.000 0.000 -60.867 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -60.867 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -60.867000000 partial forces ------- FeTe.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41312E+00 :EFG001: EFG = -0.33197 *10**21 V / m**2 V20 TOT/SRF= -0.28750 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 0.16599 0.00000 0.00000 0.16599 0.00000 0.00000 0.00000 0.16599 0.00000 0.00000 0.16599 0.00000 0.00000 0.00000 -0.33197 0.00000 0.00000 -0.33197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99264E-01 :EFG002: EFG = -9.56140 *10**21 V / m**2 V20 TOT/SRF= -8.28041 0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.78070 0.00000 0.00000 4.78070 0.00000 0.00000 0.00000 4.78070 0.00000 0.00000 4.78070 0.00000 0.00000 0.00000 -9.56140 0.00000 0.00000 -9.56140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 774.344 0.000 0.000 774.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4422262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4422262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4374754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4374754E-03 :DEN : DENSITY INTEGRALS = -12810.873887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45949 0.63109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18840 -0.45949 -0.72890 v5,v5c,v5x 0.11906 0.63109 -0.51203 :VZERY:v0,v0c,v0x -0.68360 0.00000 -0.68360 v5,v5c,v5x -0.68360 0.00000 -0.68360 :VZERX:v0,v0c,v0x 0.00729 0.70670 -0.69941 v5,v5c,v5x 0.00729 0.70670 -0.69941 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4700 E(BOTTOM)= -3.495 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4737290 -3.4737290 -3.4662864 -3.4662864 -3.4659820 :EIG00006: -3.4643201 -2.2670825 -2.2670596 -2.2659368 -2.2658472 :EIG00011: -2.2653082 -2.2653082 -2.2650629 -2.2650629 -2.2639614 :EIG00016: -2.2639190 -0.4919914 -0.3899304 0.0100168 0.1787601 :EIG00021: 0.2146345 0.2146345 0.2467658 0.2906038 0.2906038 :EIG00026: 0.3208262 0.3571390 0.4199744 0.4199744 0.4203688 :EIG00031: 0.4586946 0.4658409 0.6037565 0.6037565 0.6915080 :EIG00036: 0.8049319 0.8058016 0.8656884 0.8656884 0.8696810 :EIG00041: 1.1382103 1.1500025 1.1589658 1.3407618 1.3407618 :EIG00046: 1.3658738 1.4027447 1.4305270 1.4305270 1.4595056 :EIG00051: 1.5476700 1.5476700 1.6384186 1.6981350 1.7032246 :EIG00056: 1.7032246 1.7117750 1.7330197 1.7618614 1.8667680 :EIG00061: 1.9298077 1.9298077 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158759 0.221029 2.00000000 :BAN00023: 23 0.197170 0.257832 2.00000000 :BAN00024: 24 0.219353 0.313875 2.00000000 :BAN00025: 25 0.263384 0.324439 2.00000000 :BAN00026: 26 0.277435 0.354612 2.00000000 :BAN00027: 27 0.299024 0.364248 2.00000000 :BAN00028: 28 0.306271 0.420377 1.99258905 :BAN00029: 29 0.359058 0.424423 1.81275127 :BAN00030: 30 0.360511 0.437954 1.75559879 :BAN00031: 31 0.393180 0.493719 0.27523437 :BAN00032: 32 0.393636 0.504123 0.16382652 :BAN00033: 33 0.459011 0.603757 0.00000000 :BAN00034: 34 0.460303 0.603757 0.00000000 :BAN00035: 35 0.685939 0.861659 0.00000000 :BAN00036: 36 0.690002 0.881416 0.00000000 :BAN00037: 37 0.711249 0.922186 0.00000000 Energy to separate low and high energystates: -0.03998 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90674 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.44868 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.320578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4331 6.4940 6.3517 0.0324 2.1586 4.3354 0.0000 1.3407 1.2046 1.3143 2.4921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4445 6.0592 -3.4345 0.0549 -0.4664 0.0063 -0.7465 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3570 0.1367 0.4348 0.1986 6.2967 0.3355 0.0261 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = -0.428833 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.015841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2796 1.7430 9.9749 0.0158 0.6030 1.1400 0.0000 1.9951 1.9930 1.9942 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1624 -0.4004 0.0130 -0.4510 9.9225 -2.2654 0.0002 -2.1247 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1172 0.1630 1.7300 0.1915 0.0524 0.2862 0.0156 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -9.358538 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.059012803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6304657042 = 25.2231878668 sum_i Sigma_oo(i)*n(i)/2= 76.0713778127 *n/2= 75.9785870535 :EORB -0.786159406924 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.359460639 Ry :2S 001: 2S -59.278877207 Ry :2PP001: 2P* -50.981464758 Ry :2P 001: 2P -50.064012932 Ry :3S 001: 3S -5.960322815 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 819.826 0.000 0.000 -819.826 :1S 002: 1S -2322.278847862 Ry :2S 002: 2S -355.334724679 Ry :2PP002: 2P* -332.859942037 Ry :2P 002: 2P -312.684981243 Ry :3S 002: 3S -70.078527212 Ry :3PP002: 3P* -60.840687373 Ry :3P 002: 3P -57.080362709 Ry :3DD002: 3D* -40.792272306 Ry :3D 002: 3D -40.005983745 Ry :4S 002: 4S -11.277563470 Ry :4PP002: 4P* -8.103780682 Ry :4P 002: 4P -7.390324765 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.588143 0.000000 14882.841110 14888.429254 :RTO002: 2 115.057249 0.000000 226135.463741 226250.520990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3270907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3200455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0135148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3294968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3210362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0142154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007355 :DIS : CHARGE DISTANCE ( 0.0053546 for atom 1 spin 1) 0.0030451 :BIG check (qbig,qrms,qtot) 0.178D-02 0.270D-02 0.305D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36838 DISTAN 0.0004319 :CHARG: CLM CHARGE TOTAL 4.78539 DISTAN 0.0009967 :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.643D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1400 Expected 0.0858 Next 0.7987 All 0.0870 :INFO : Bounds 0.227D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 6.431 RED 0.140 PRED 0.086 NEXT 0.799 :INFO : DMIXM and Projections 0.125D+00 0.799D+00 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.216D-02 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.725D-02 |PRATT|= 0.771D-02 ANGLE= 9.9 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3299062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3209791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0140679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.303291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.482 0.000 0.000 -45.482 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.482 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.482000000 partial forces ------- FeTe.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41336E+00 :EFG001: EFG = -0.34098 *10**21 V / m**2 V20 TOT/SRF= -0.29530 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 0.17049 0.00000 0.00000 0.17049 0.00000 0.00000 0.00000 0.17049 0.00000 0.00000 0.17049 0.00000 0.00000 0.00000 -0.34098 0.00000 0.00000 -0.34098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99229E-01 :EFG002: EFG = -9.52704 *10**21 V / m**2 V20 TOT/SRF= -8.25066 0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.76352 0.00000 0.00000 4.76352 0.00000 0.00000 0.00000 4.76352 0.00000 0.00000 4.76352 0.00000 0.00000 0.00000 -9.52704 0.00000 0.00000 -9.52704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 750.253 0.000 0.000 750.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4425668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4425668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375870E-03 :DEN : DENSITY INTEGRALS = -12810.856971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45931 0.63078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18824 -0.45931 -0.72893 v5,v5c,v5x 0.11878 0.63078 -0.51199 :VZERY:v0,v0c,v0x -0.68361 0.00000 -0.68361 v5,v5c,v5x -0.68361 0.00000 -0.68361 :VZERX:v0,v0c,v0x 0.00729 0.70673 -0.69944 v5,v5c,v5x 0.00729 0.70673 -0.69944 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4700 E(BOTTOM)= -3.495 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4737256 -3.4737256 -3.4662844 -3.4662844 -3.4659257 :EIG00006: -3.4642640 -2.2671996 -2.2671767 -2.2660528 -2.2659635 :EIG00011: -2.2654306 -2.2654306 -2.2651853 -2.2651853 -2.2640853 :EIG00016: -2.2640429 -0.4919787 -0.3899211 0.0100245 0.1788411 :EIG00021: 0.2147209 0.2147209 0.2468520 0.2906436 0.2906436 :EIG00026: 0.3208783 0.3572182 0.4200254 0.4200254 0.4204134 :EIG00031: 0.4586128 0.4658655 0.6037253 0.6037253 0.6915860 :EIG00036: 0.8049746 0.8058006 0.8657269 0.8657269 0.8697266 :EIG00041: 1.1382055 1.1499815 1.1589379 1.3408485 1.3408485 :EIG00046: 1.3657736 1.4026755 1.4304661 1.4304661 1.4595630 :EIG00051: 1.5476378 1.5476378 1.6384275 1.6981020 1.7032232 :EIG00056: 1.7032232 1.7118653 1.7329928 1.7619509 1.8668046 :EIG00061: 1.9298064 1.9298064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158724 0.221061 2.00000000 :BAN00023: 23 0.197224 0.257917 2.00000000 :BAN00024: 24 0.219319 0.313947 2.00000000 :BAN00025: 25 0.263469 0.324518 2.00000000 :BAN00026: 26 0.277514 0.354625 2.00000000 :BAN00027: 27 0.299106 0.364331 2.00000000 :BAN00028: 28 0.306395 0.420422 1.99262419 :BAN00029: 29 0.359142 0.424475 1.81256421 :BAN00030: 30 0.360589 0.438018 1.75559962 :BAN00031: 31 0.393257 0.493721 0.27538322 :BAN00032: 32 0.393708 0.504117 0.16382876 :BAN00033: 33 0.459016 0.603725 0.00000000 :BAN00034: 34 0.460314 0.603725 0.00000000 :BAN00035: 35 0.685945 0.861631 0.00000000 :BAN00036: 36 0.689999 0.881381 0.00000000 :BAN00037: 37 0.711242 0.922238 0.00000000 Energy to separate low and high energystates: -0.03998 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90679 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45968 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4353 6.5012 6.2679 0.0328 2.1608 4.3403 0.0000 1.3349 1.1970 1.3006 2.4354 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0760 -0.4445 6.0592 -3.4345 0.0549 -0.4665 0.0063 -0.7466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3593 0.1377 0.4420 0.1990 6.2130 0.3368 0.0265 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = -0.047105 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.047677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2799 1.7734 9.9760 0.0158 0.6116 1.1617 0.0000 1.9955 1.9934 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1626 -0.4004 0.0130 -0.4512 9.9225 -2.2655 0.0002 -2.1241 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1173 0.1630 1.7604 0.1919 0.0535 0.2886 0.0156 0.3277 :VZZ002: EFG INSIDE SPHERE 2 = -8.672244 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.054989387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.359976802 Ry :2S 001: 2S -59.279161299 Ry :2PP001: 2P* -50.981778557 Ry :2P 001: 2P -50.064324077 Ry :3S 001: 3S -5.960314582 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 801.870 0.000 0.000 -801.870 :1S 002: 1S -2322.278910727 Ry :2S 002: 2S -355.334820719 Ry :2PP002: 2P* -332.860030992 Ry :2P 002: 2P -312.685072272 Ry :3S 002: 3S -70.078673871 Ry :3PP002: 3P* -60.840832081 Ry :3P 002: 3P -57.080508720 Ry :3DD002: 3D* -40.792413503 Ry :3D 002: 3D -40.006125515 Ry :4S 002: 4S -11.277700396 Ry :4PP002: 4P* -8.103914656 Ry :4P 002: 4P -7.390456694 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.621499 0.000000 14882.848510 14888.470009 :RTO002: 2 115.091414 0.000000 226135.461765 226250.553179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4114065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2460528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0453499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3299062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3209791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0140679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0679117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0292176 :DIS : CHARGE DISTANCE ( 0.0679117 for atom 1 spin 1) 0.0485647 :BIG check (qbig,qrms,qtot) 0.226D-01 0.370D-01 0.486D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36782 DISTAN 0.0028703 :CHARG: CLM CHARGE TOTAL 4.78538 DISTAN 0.0121705 :REDuction and DMIX in Broyd: 1.0074 0.2000 :INFO : Dynamic rescale 0.638D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 9.8301 Expected 0.7987 Next 0.0464 All 11.8716 :INFO : Bounds 0.626D-01 0.200D+00 0.216D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 6.384 RED 9.830 PRED 0.799 NEXT 0.046 :INFO : DMIXM and Projections 0.626D-01 0.464D-01 :DIRP : |BROYD|= 0.312D-02 |PRATT|= 0.714D-02 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.457D-01 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3315833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3197352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0144732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.617 0.000 0.000 -51.617 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.617 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.617000000 partial forces ------- FeTe.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41303E+00 :EFG001: EFG = -0.34836 *10**21 V / m**2 V20 TOT/SRF= -0.30169 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 0.17418 0.00000 0.00000 0.17418 0.00000 0.00000 0.00000 0.17418 0.00000 0.00000 0.17418 0.00000 0.00000 0.00000 -0.34836 0.00000 0.00000 -0.34836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99449E-01 :EFG002: EFG = -9.49362 *10**21 V / m**2 V20 TOT/SRF= -8.22172 0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.74681 0.00000 0.00000 4.74681 0.00000 0.00000 0.00000 4.74681 0.00000 0.00000 4.74681 0.00000 0.00000 0.00000 -9.49362 0.00000 0.00000 -9.49362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.848 0.000 0.000 769.848 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4430832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379813E-03 :DEN : DENSITY INTEGRALS = -12810.803986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46037 0.63126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18932 -0.46037 -0.72895 v5,v5c,v5x 0.11927 0.63126 -0.51199 :VZERY:v0,v0c,v0x -0.68365 0.00000 -0.68365 v5,v5c,v5x -0.68365 0.00000 -0.68365 :VZERX:v0,v0c,v0x 0.00739 0.70684 -0.69945 v5,v5c,v5x 0.00739 0.70684 -0.69945 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4755599 -3.4755599 -3.4681228 -3.4681228 -3.4676631 :EIG00006: -3.4660027 -2.2668210 -2.2667978 -2.2656731 -2.2655835 :EIG00011: -2.2650606 -2.2650606 -2.2648149 -2.2648149 -2.2637176 :EIG00016: -2.2636752 -0.4919133 -0.3898228 0.0098862 0.1779324 :EIG00021: 0.2138477 0.2138477 0.2454067 0.2902795 0.2902795 :EIG00026: 0.3197258 0.3559203 0.4187429 0.4188963 0.4188963 :EIG00031: 0.4585978 0.4641355 0.6032847 0.6032847 0.6914614 :EIG00036: 0.8044926 0.8054759 0.8655258 0.8655258 0.8696449 :EIG00041: 1.1379715 1.1498575 1.1588240 1.3406609 1.3406609 :EIG00046: 1.3659931 1.4027483 1.4305560 1.4305560 1.4595789 :EIG00051: 1.5475329 1.5475329 1.6384483 1.6981062 1.7032344 :EIG00056: 1.7032344 1.7116044 1.7327315 1.7618515 1.8666607 :EIG00061: 1.9296076 1.9296076 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158821 0.220830 2.00000000 :BAN00023: 23 0.196597 0.256515 2.00000000 :BAN00024: 24 0.219072 0.313312 2.00000000 :BAN00025: 25 0.262050 0.323075 2.00000000 :BAN00026: 26 0.276240 0.353772 2.00000000 :BAN00027: 27 0.297766 0.362962 2.00000000 :BAN00028: 28 0.305406 0.418751 1.99205646 :BAN00029: 29 0.357646 0.423399 1.81318945 :BAN00030: 30 0.359068 0.437067 1.75966998 :BAN00031: 31 0.391711 0.492938 0.27277896 :BAN00032: 32 0.392179 0.503429 0.16230515 :BAN00033: 33 0.457839 0.603285 0.00000000 :BAN00034: 34 0.459014 0.603285 0.00000000 :BAN00035: 35 0.685732 0.861468 0.00000000 :BAN00036: 36 0.689612 0.881240 0.00000000 :BAN00037: 37 0.710797 0.921924 0.00000000 Energy to separate low and high energystates: -0.04011 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90539 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.256250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4356 6.5010 6.2776 0.0327 2.1607 4.3402 0.0000 1.3365 1.1991 1.3022 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4444 6.0593 -3.4362 0.0551 -0.4662 0.0063 -0.7464 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1373 0.4417 0.1984 6.2225 0.3355 0.0264 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = -0.048050 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2798 1.7692 9.9759 0.0158 0.6104 1.1588 0.0000 1.9955 1.9933 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1621 -0.4003 0.0130 -0.4508 9.9225 -2.2651 0.0002 -2.1244 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1176 0.1626 1.7562 0.1914 0.0534 0.2873 0.0156 0.3265 :VZZ002: EFG INSIDE SPHERE 2 = -8.752804 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.089082153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.362108070 Ry :2S 001: 2S -59.281452466 Ry :2PP001: 2P* -50.984059006 Ry :2P 001: 2P -50.066605294 Ry :3S 001: 3S -5.962179495 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 816.531 0.000 0.000 -816.531 :1S 002: 1S -2322.278427384 Ry :2S 002: 2S -355.334341937 Ry :2PP002: 2P* -332.859551342 Ry :2P 002: 2P -312.684592896 Ry :3S 002: 3S -70.078209756 Ry :3PP002: 3P* -60.840367196 Ry :3P 002: 3P -57.080045024 Ry :3DD002: 3D* -40.791947218 Ry :3D 002: 3D -40.005659573 Ry :4S 002: 4S -11.277297846 Ry :4PP002: 4P* -8.103517144 Ry :4P 002: 4P -7.390063105 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.625537 0.000000 14882.858261 14888.483799 :RTO002: 2 115.076840 0.000000 226135.456286 226250.533126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4009078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2557175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0409348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3315833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3197352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0144732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0581576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0248497 :DIS : CHARGE DISTANCE ( 0.0581576 for atom 1 spin 1) 0.0415036 :BIG check (qbig,qrms,qtot) 0.194D-01 0.316D-01 0.415D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36831 DISTAN 0.0024636 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0104433 :REDuction and DMIX in Broyd: 1.0203 0.2000 :INFO : Dynamic rescale 0.634D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8582 Expected 0.0464 Next 0.0538 All 0.8581 :INFO : Bounds 0.730D-01 0.200D+00 0.186D+01 0.730D-01 :DIRM : MEMORY 8/8 RESCALE 6.337 RED 0.858 PRED 0.046 NEXT 0.054 :INFO : DMIXM and Projections 0.730D-01 0.538D-01 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.709D-02 ANGLE= 140.1 DEGREES :DIRB : |BROYD|= 0.490D-02 |PRATT|= 0.457D-01 ANGLE= 158.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3314191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3201736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0141169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.314073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.683 0.000 0.000 -46.683 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.683000000 partial forces ------- FeTe.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41316E+00 :EFG001: EFG = -0.35630 *10**21 V / m**2 V20 TOT/SRF= -0.30856 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 0.17815 0.00000 0.00000 0.17815 0.00000 0.00000 0.00000 0.17815 0.00000 0.00000 0.17815 0.00000 0.00000 0.00000 -0.35630 0.00000 0.00000 -0.35630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99330E-01 :EFG002: EFG = -9.49951 *10**21 V / m**2 V20 TOT/SRF= -8.22682 0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.74976 0.00000 0.00000 4.74976 0.00000 0.00000 0.00000 4.74976 0.00000 0.00000 4.74976 0.00000 0.00000 0.00000 -9.49951 0.00000 0.00000 -9.49951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 771.951 0.000 0.000 771.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379376E-03 :DEN : DENSITY INTEGRALS = -12810.808269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46004 0.63112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18899 -0.46004 -0.72895 v5,v5c,v5x 0.11912 0.63112 -0.51200 :VZERY:v0,v0c,v0x -0.68365 0.00000 -0.68365 v5,v5c,v5x -0.68365 0.00000 -0.68365 :VZERX:v0,v0c,v0x 0.00736 0.70681 -0.69945 v5,v5c,v5x 0.00736 0.70681 -0.69945 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4749123 -3.4749123 -3.4674705 -3.4674705 -3.4670022 :EIG00006: -3.4653406 -2.2671083 -2.2670852 -2.2659607 -2.2658711 :EIG00011: -2.2653425 -2.2653425 -2.2650970 -2.2650970 -2.2639985 :EIG00016: -2.2639560 -0.4919879 -0.3899214 0.0099224 0.1782347 :EIG00021: 0.2141443 0.2141443 0.2459047 0.2903785 0.2903785 :EIG00026: 0.3201472 0.3563928 0.4193039 0.4193039 0.4193228 :EIG00031: 0.4585882 0.4647383 0.6034179 0.6034179 0.6914665 :EIG00036: 0.8046384 0.8055871 0.8655844 0.8655844 0.8696527 :EIG00041: 1.1380484 1.1499077 1.1588590 1.3407150 1.3407150 :EIG00046: 1.3658960 1.4027094 1.4305038 1.4305038 1.4595452 :EIG00051: 1.5475480 1.5475480 1.6384264 1.6980842 1.7032188 :EIG00056: 1.7032188 1.7116702 1.7328089 1.7618533 1.8666967 :EIG00061: 1.9296845 1.9296845 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158757 0.220880 2.00000000 :BAN00023: 23 0.196805 0.257004 2.00000000 :BAN00024: 24 0.219143 0.313511 2.00000000 :BAN00025: 25 0.262541 0.323582 2.00000000 :BAN00026: 26 0.276692 0.354079 2.00000000 :BAN00027: 27 0.298242 0.363459 2.00000000 :BAN00028: 28 0.305762 0.419331 1.99225824 :BAN00029: 29 0.358180 0.423785 1.81289265 :BAN00030: 30 0.359606 0.437402 1.75840981 :BAN00031: 31 0.392274 0.493208 0.27359235 :BAN00032: 32 0.392739 0.503663 0.16284695 :BAN00033: 33 0.458263 0.603418 0.00000000 :BAN00034: 34 0.459483 0.603418 0.00000000 :BAN00035: 35 0.685793 0.861511 0.00000000 :BAN00036: 36 0.689747 0.881278 0.00000000 :BAN00037: 37 0.710947 0.922017 0.00000000 Energy to separate low and high energystates: -0.04008 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90588 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45890 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.252580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4355 6.5010 6.2739 0.0328 2.1608 4.3403 0.0000 1.3359 1.1984 1.3017 2.4380 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4445 6.0592 -3.4356 0.0550 -0.4664 0.0063 -0.7465 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1374 0.4418 0.1986 6.2189 0.3360 0.0265 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = -0.036053 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.045069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2798 1.7709 9.9760 0.0158 0.6109 1.1600 0.0000 1.9955 1.9933 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1623 -0.4004 0.0130 -0.4510 9.9225 -2.2654 0.0002 -2.1249 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1175 0.1627 1.7579 0.1915 0.0535 0.2878 0.0156 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -8.718713 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.080362599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.361134602 Ry :2S 001: 2S -59.280507741 Ry :2PP001: 2P* -50.983106776 Ry :2P 001: 2P -50.065653808 Ry :3S 001: 3S -5.961503106 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.347 0.000 0.000 -818.347 :1S 002: 1S -2322.278809230 Ry :2S 002: 2S -355.334720948 Ry :2PP002: 2P* -332.859930750 Ry :2P 002: 2P -312.684972161 Ry :3S 002: 3S -70.078579719 Ry :3PP002: 3P* -60.840737649 Ry :3P 002: 3P -57.080414599 Ry :3DD002: 3D* -40.792318514 Ry :3D 002: 3D -40.006030625 Ry :4S 002: 4S -11.277612090 Ry :4PP002: 4P* -8.103826039 Ry :4P 002: 4P -7.390367902 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.623997 0.000000 14882.852267 14888.476265 :RTO002: 2 115.087845 0.000000 226135.461367 226250.549213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4046334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2520476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0427419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3314191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3201736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0141169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0619069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0267148 :DIS : CHARGE DISTANCE ( 0.0619069 for atom 1 spin 1) 0.0443109 :BIG check (qbig,qrms,qtot) 0.206D-01 0.337D-01 0.443D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36769 DISTAN 0.0026457 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0111636 :REDuction and DMIX in Broyd: 1.0152 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0714 Expected 0.0538 Next 0.0480 All 1.0691 :INFO : Bounds 0.682D-01 0.200D+00 0.208D+01 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 6.291 RED 1.071 PRED 0.054 NEXT 0.048 :INFO : DMIXM and Projections 0.682D-01 0.480D-01 :DIRP : |BROYD|= 0.517D-02 |PRATT|= 0.707D-02 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.457D-01 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3310167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3195028 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0149889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.396 0.000 0.000 -46.396 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 -46.396 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 -46.396000000 partial forces ------- FeTe.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41338E+00 :EFG001: EFG = -0.33447 *10**21 V / m**2 V20 TOT/SRF= -0.28966 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 0.16724 0.00000 0.00000 0.16724 0.00000 0.00000 0.00000 0.16724 0.00000 0.00000 0.16724 0.00000 0.00000 0.00000 -0.33447 0.00000 0.00000 -0.33447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99533E-01 :EFG002: EFG = -9.47484 *10**21 V / m**2 V20 TOT/SRF= -8.20545 0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.73742 0.00000 0.00000 4.73742 0.00000 0.00000 0.00000 4.73742 0.00000 0.00000 4.73742 0.00000 0.00000 0.00000 -9.47484 0.00000 0.00000 -9.47484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 731.078 0.000 0.000 731.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380158E-03 :DEN : DENSITY INTEGRALS = -12810.848305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46012 0.63071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18912 -0.46012 -0.72900 v5,v5c,v5x 0.11885 0.63071 -0.51186 :VZERY:v0,v0c,v0x -0.68363 0.00000 -0.68363 v5,v5c,v5x -0.68363 0.00000 -0.68363 :VZERX:v0,v0c,v0x 0.00743 0.70688 -0.69945 v5,v5c,v5x 0.00743 0.70688 -0.69945 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4754053 -3.4754053 -3.4679685 -3.4679685 -3.4675596 :EIG00006: -3.4658994 -2.2664849 -2.2664618 -2.2653363 -2.2652472 :EIG00011: -2.2647288 -2.2647288 -2.2644829 -2.2644829 -2.2633867 :EIG00016: -2.2633442 -0.4917477 -0.3896202 0.0099380 0.1781257 :EIG00021: 0.2140300 0.2140300 0.2456094 0.2904369 0.2904369 :EIG00026: 0.3198138 0.3560423 0.4189249 0.4190124 0.4190124 :EIG00031: 0.4585624 0.4643041 0.6033707 0.6033707 0.6916468 :EIG00036: 0.8046452 0.8054970 0.8655976 0.8655976 0.8697306 :EIG00041: 1.1380113 1.1498285 1.1587779 1.3407943 1.3407943 :EIG00046: 1.3659519 1.4027357 1.4305464 1.4305464 1.4597485 :EIG00051: 1.5475737 1.5475737 1.6384332 1.6980966 1.7032770 :EIG00056: 1.7032770 1.7117835 1.7327887 1.7620156 1.8667606 :EIG00061: 1.9296142 1.9296142 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158863 0.220970 2.00000000 :BAN00023: 23 0.196736 0.256712 2.00000000 :BAN00024: 24 0.219110 0.313507 2.00000000 :BAN00025: 25 0.262248 0.323254 2.00000000 :BAN00026: 26 0.276391 0.353830 2.00000000 :BAN00027: 27 0.297923 0.363099 2.00000000 :BAN00028: 28 0.305583 0.418934 1.99213408 :BAN00029: 29 0.357818 0.423519 1.81310425 :BAN00030: 30 0.359247 0.437213 1.75905080 :BAN00031: 31 0.391856 0.493019 0.27332511 :BAN00032: 32 0.392324 0.503502 0.16238577 :BAN00033: 33 0.457910 0.603371 0.00000000 :BAN00034: 34 0.459094 0.603371 0.00000000 :BAN00035: 35 0.685780 0.861492 0.00000000 :BAN00036: 36 0.689645 0.881247 0.00000000 :BAN00037: 37 0.710820 0.922046 0.00000000 Energy to separate low and high energystates: -0.04006 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90553 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45861 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4355 6.5008 6.2772 0.0327 2.1607 4.3401 0.0000 1.3365 1.1988 1.3021 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4442 6.0592 -3.4361 0.0550 -0.4661 0.0063 -0.7464 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1374 0.4416 0.1986 6.2222 0.3356 0.0264 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = -0.058565 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2796 1.7694 9.9759 0.0158 0.6105 1.1589 0.0000 1.9955 1.9933 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1622 -0.4001 0.0129 -0.4509 9.9225 -2.2648 0.0002 -2.1229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1174 0.1627 1.7564 0.1915 0.0534 0.2876 0.0156 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -8.763167 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.076705553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.361498693 Ry :2S 001: 2S -59.281130566 Ry :2PP001: 2P* -50.983699736 Ry :2P 001: 2P -50.066249344 Ry :3S 001: 3S -5.962048676 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 787.824 0.000 0.000 -787.824 :1S 002: 1S -2322.278250359 Ry :2S 002: 2S -355.334091070 Ry :2PP002: 2P* -332.859316062 Ry :2P 002: 2P -312.684353025 Ry :3S 002: 3S -70.077838497 Ry :3PP002: 3P* -60.840000809 Ry :3P 002: 3P -57.079674898 Ry :3DD002: 3D* -40.791589776 Ry :3D 002: 3D -40.005300636 Ry :4S 002: 4S -11.276925181 Ry :4PP002: 4P* -8.103151563 Ry :4P 002: 4P -7.389702340 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.624316 0.000000 14882.853133 14888.477449 :RTO002: 2 115.058337 0.000000 226135.461768 226250.520104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4022422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2550829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0409019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3310167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3195028 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0149889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0580121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0245986 :DIS : CHARGE DISTANCE ( 0.0580121 for atom 1 spin 1) 0.0413053 :BIG check (qbig,qrms,qtot) 0.193D-01 0.315D-01 0.413D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36936 DISTAN 0.0024211 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0104323 :REDuction and DMIX in Broyd: 1.0207 0.2000 :INFO : Dynamic rescale 0.625D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9249 Expected 0.0480 Next 0.0508 All 0.9340 :INFO : Bounds 0.731D-01 0.200D+00 0.197D+01 0.731D-01 :DIRM : MEMORY 8/8 RESCALE 6.252 RED 0.925 PRED 0.048 NEXT 0.051 :INFO : DMIXM and Projections 0.731D-01 0.508D-01 :DIRP : |BROYD|= 0.187D-02 |PRATT|= 0.688D-02 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.354D-02 |PRATT|= 0.457D-01 ANGLE= 119.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3312251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0147067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 56.746 0.000 0.000 -56.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -56.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -56.746000000 partial forces ------- FeTe.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41327E+00 :EFG001: EFG = -0.34121 *10**21 V / m**2 V20 TOT/SRF= -0.29549 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 0.17060 0.00000 0.00000 0.17060 0.00000 0.00000 0.00000 0.17060 0.00000 0.00000 0.17060 0.00000 0.00000 0.00000 -0.34121 0.00000 0.00000 -0.34121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99473E-01 :EFG002: EFG = -9.48312 *10**21 V / m**2 V20 TOT/SRF= -8.21262 0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.74156 0.00000 0.00000 4.74156 0.00000 0.00000 0.00000 4.74156 0.00000 0.00000 4.74156 0.00000 0.00000 0.00000 -9.48312 0.00000 0.00000 -9.48312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 746.385 0.000 0.000 746.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379873E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379873E-03 :DEN : DENSITY INTEGRALS = -12810.831620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46015 0.63090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18913 -0.46015 -0.72898 v5,v5c,v5x 0.11898 0.63090 -0.51192 :VZERY:v0,v0c,v0x -0.68364 0.00000 -0.68364 v5,v5c,v5x -0.68364 0.00000 -0.68364 :VZERX:v0,v0c,v0x 0.00741 0.70685 -0.69945 v5,v5c,v5x 0.00741 0.70685 -0.69945 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4753557 -3.4753557 -3.4679180 -3.4679180 -3.4674881 :EIG00006: -3.4658277 -2.2666741 -2.2666509 -2.2655258 -2.2654366 :EIG00011: -2.2649149 -2.2649149 -2.2646692 -2.2646692 -2.2635723 :EIG00016: -2.2635298 -0.4918293 -0.3897214 0.0099227 0.1781025 :EIG00021: 0.2140090 0.2140090 0.2456173 0.2903898 0.2903898 :EIG00026: 0.3198510 0.3560753 0.4189536 0.4190363 0.4190363 :EIG00031: 0.4585703 0.4643419 0.6033556 0.6033556 0.6915727 :EIG00036: 0.8046078 0.8055059 0.8655794 0.8655794 0.8696963 :EIG00041: 1.1380059 1.1498471 1.1588003 1.3407512 1.3407512 :EIG00046: 1.3659475 1.4027308 1.4305377 1.4305377 1.4596749 :EIG00051: 1.5475571 1.5475571 1.6384298 1.6980930 1.7032549 :EIG00056: 1.7032549 1.7117233 1.7327770 1.7619473 1.8667255 :EIG00061: 1.9296244 1.9296244 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158831 0.220921 2.00000000 :BAN00023: 23 0.196716 0.256721 2.00000000 :BAN00024: 24 0.219104 0.313463 2.00000000 :BAN00025: 25 0.262256 0.323272 2.00000000 :BAN00026: 26 0.276410 0.353858 2.00000000 :BAN00027: 27 0.297944 0.363131 2.00000000 :BAN00028: 28 0.305576 0.418962 1.99213960 :BAN00029: 29 0.357843 0.423538 1.81308190 :BAN00030: 30 0.359270 0.437213 1.75906884 :BAN00031: 31 0.391896 0.493031 0.27326069 :BAN00032: 32 0.392364 0.503511 0.16244896 :BAN00033: 33 0.457954 0.603356 0.00000000 :BAN00034: 34 0.459142 0.603356 0.00000000 :BAN00035: 35 0.685770 0.861487 0.00000000 :BAN00036: 36 0.689652 0.881248 0.00000000 :BAN00037: 37 0.710835 0.922013 0.00000000 Energy to separate low and high energystates: -0.04008 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90556 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45863 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4355 6.5009 6.2767 0.0327 2.1607 4.3402 0.0000 1.3364 1.1988 1.3021 2.4394 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4443 6.0592 -3.4360 0.0550 -0.4661 0.0063 -0.7465 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1374 0.4417 0.1986 6.2217 0.3357 0.0264 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = -0.052397 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2797 1.7696 9.9759 0.0158 0.6106 1.1591 0.0000 1.9955 1.9933 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1622 -0.4002 0.0130 -0.4509 9.9225 -2.2650 0.0002 -2.1236 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1175 0.1627 1.7566 0.1915 0.0534 0.2876 0.0156 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -8.752911 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.080267754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.361614602 Ry :2S 001: 2S -59.281118112 Ry :2PP001: 2P* -50.983703478 Ry :2P 001: 2P -50.066251658 Ry :3S 001: 3S -5.961985428 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 799.210 0.000 0.000 -799.210 :1S 002: 1S -2322.278349297 Ry :2S 002: 2S -355.334228691 Ry :2PP002: 2P* -332.859445460 Ry :2P 002: 2P -312.684484844 Ry :3S 002: 3S -70.078040771 Ry :3PP002: 3P* -60.840200462 Ry :3P 002: 3P -57.079876600 Ry :3DD002: 3D* -40.791784565 Ry :3D 002: 3D -40.005496238 Ry :4S 002: 4S -11.277131952 Ry :4PP002: 4P* -8.103354894 Ry :4P 002: 4P -7.389903362 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.624465 0.000000 14882.854680 14888.479145 :RTO002: 2 115.067799 0.000000 226135.458557 226250.526355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2546697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0412493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3312251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0147067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0587253 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0250545 :DIS : CHARGE DISTANCE ( 0.0587253 for atom 1 spin 1) 0.0418899 :BIG check (qbig,qrms,qtot) 0.196D-01 0.319D-01 0.419D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36879 DISTAN 0.0024720 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0105615 :REDuction and DMIX in Broyd: 1.0196 0.2000 :INFO : Dynamic rescale 0.621D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0167 Expected 0.0508 Next 0.0469 All 1.0126 :INFO : Bounds 0.722D-01 0.200D+00 0.213D+01 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 6.211 RED 1.017 PRED 0.051 NEXT 0.047 :INFO : DMIXM and Projections 0.722D-01 0.469D-01 :DIRP : |BROYD|= 0.347D-02 |PRATT|= 0.689D-02 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.612D-02 |PRATT|= 0.457D-01 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3311157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0148230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.825 0.000 0.000 -52.825 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.825 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.825000000 partial forces ------- FeTe.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41328E+00 :EFG001: EFG = -0.34847 *10**21 V / m**2 V20 TOT/SRF= -0.30178 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 0.17423 0.00000 0.00000 0.17423 0.00000 0.00000 0.00000 0.17423 0.00000 0.00000 0.17423 0.00000 0.00000 0.00000 -0.34847 0.00000 0.00000 -0.34847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99518E-01 :EFG002: EFG = -9.48119 *10**21 V / m**2 V20 TOT/SRF= -8.21095 0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.74059 0.00000 0.00000 4.74059 0.00000 0.00000 0.00000 4.74059 0.00000 0.00000 4.74059 0.00000 0.00000 0.00000 -9.48119 0.00000 0.00000 -9.48119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 751.019 0.000 0.000 751.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381439E-03 :DEN : DENSITY INTEGRALS = -12810.827590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46023 0.63089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18924 -0.46023 -0.72901 v5,v5c,v5x 0.11901 0.63089 -0.51188 :VZERY:v0,v0c,v0x -0.68364 0.00000 -0.68364 v5,v5c,v5x -0.68364 0.00000 -0.68364 :VZERX:v0,v0c,v0x 0.00741 0.70688 -0.69947 v5,v5c,v5x 0.00741 0.70688 -0.69947 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4752056 -3.4752056 -3.4677663 -3.4677663 -3.4673075 :EIG00006: -3.4656466 -2.2666727 -2.2666496 -2.2655236 -2.2654343 :EIG00011: -2.2649178 -2.2649178 -2.2646721 -2.2646721 -2.2635751 :EIG00016: -2.2635327 -0.4918023 -0.3896905 0.0099455 0.1781617 :EIG00021: 0.2140865 0.2140865 0.2457020 0.2904417 0.2904417 :EIG00026: 0.3199594 0.3561933 0.4190708 0.4191385 0.4191385 :EIG00031: 0.4586165 0.4644630 0.6034329 0.6034329 0.6916045 :EIG00036: 0.8046722 0.8055549 0.8655942 0.8655942 0.8697257 :EIG00041: 1.1380627 1.1498765 1.1588258 1.3407704 1.3407704 :EIG00046: 1.3659652 1.4027559 1.4305626 1.4305626 1.4596862 :EIG00051: 1.5475951 1.5475951 1.6384993 1.6981277 1.7032865 :EIG00056: 1.7032865 1.7117595 1.7328207 1.7620091 1.8667634 :EIG00061: 1.9296486 1.9296486 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158862 0.220965 2.00000000 :BAN00023: 23 0.196779 0.256806 2.00000000 :BAN00024: 24 0.219155 0.313530 2.00000000 :BAN00025: 25 0.262342 0.323371 2.00000000 :BAN00026: 26 0.276504 0.353951 2.00000000 :BAN00027: 27 0.298043 0.363252 2.00000000 :BAN00028: 28 0.305651 0.419079 1.99216187 :BAN00029: 29 0.357957 0.423636 1.81304694 :BAN00030: 30 0.359381 0.437299 1.75898151 :BAN00031: 31 0.392028 0.493117 0.27327128 :BAN00032: 32 0.392495 0.503593 0.16253840 :BAN00033: 33 0.458065 0.603433 0.00000000 :BAN00034: 34 0.459260 0.603433 0.00000000 :BAN00035: 35 0.685800 0.861534 0.00000000 :BAN00036: 36 0.689722 0.881297 0.00000000 :BAN00037: 37 0.710877 0.922058 0.00000000 Energy to separate low and high energystates: -0.04005 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90567 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45874 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4355 6.5009 6.2761 0.0327 2.1607 4.3402 0.0000 1.3362 1.1988 1.3020 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4442 6.0592 -3.4359 0.0550 -0.4661 0.0063 -0.7464 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1374 0.4417 0.1986 6.2210 0.3358 0.0264 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = -0.044136 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2797 1.7698 9.9759 0.0158 0.6106 1.1592 0.0000 1.9955 1.9933 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1622 -0.4001 0.0130 -0.4508 9.9225 -2.2650 0.0002 -2.1238 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1175 0.1627 1.7568 0.1915 0.0534 0.2877 0.0156 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -8.747982 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.076451561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.360773289 Ry :2S 001: 2S -59.280582430 Ry :2PP001: 2P* -50.983125261 Ry :2P 001: 2P -50.065677273 Ry :3S 001: 3S -5.961814789 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 802.693 0.000 0.000 -802.693 :1S 002: 1S -2322.279008933 Ry :2S 002: 2S -355.334742675 Ry :2PP002: 2P* -332.859990360 Ry :2P 002: 2P -312.685020581 Ry :3S 002: 3S -70.078283164 Ry :3PP002: 3P* -60.840454265 Ry :3P 002: 3P -57.080119692 Ry :3DD002: 3D* -40.792059866 Ry :3D 002: 3D -40.005767653 Ry :4S 002: 4S -11.277161185 Ry :4PP002: 4P* -8.103378348 Ry :4P 002: 4P -7.389921154 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.624793 0.000000 14882.845496 14888.470289 :RTO002: 2 115.067045 0.000000 226135.487899 226250.554944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2541487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0414234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3311157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0148230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0594049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0250709 :DIS : CHARGE DISTANCE ( 0.0594049 for atom 1 spin 1) 0.0422379 :BIG check (qbig,qrms,qtot) 0.198D-01 0.322D-01 0.422D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36928 DISTAN 0.0024565 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0107136 :REDuction and DMIX in Broyd: 1.0190 0.2000 :INFO : Dynamic rescale 0.618D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0041 Expected 0.0469 Next 0.0454 All 1.0139 :INFO : Bounds 0.712D-01 0.200D+00 0.220D+01 0.712D-01 :DIRM : MEMORY 8/8 RESCALE 6.178 RED 1.004 PRED 0.047 NEXT 0.045 :INFO : DMIXM and Projections 0.712D-01 0.454D-01 :DIRP : |BROYD|= 0.954D-03 |PRATT|= 0.672D-02 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.457D-01 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3310676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0148235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.674 0.000 0.000 -51.674 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.674000000 partial forces ------- FeTe.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41329E+00 :EFG001: EFG = -0.35133 *10**21 V / m**2 V20 TOT/SRF= -0.30426 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 0.17567 0.00000 0.00000 0.17567 0.00000 0.00000 0.00000 0.17567 0.00000 0.00000 0.17567 0.00000 0.00000 0.00000 -0.35133 0.00000 0.00000 -0.35133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99521E-01 :EFG002: EFG = -9.47990 *10**21 V / m**2 V20 TOT/SRF= -8.20983 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.73995 0.00000 0.00000 4.73995 0.00000 0.00000 0.00000 4.73995 0.00000 0.00000 4.73995 0.00000 0.00000 0.00000 -9.47990 0.00000 0.00000 -9.47990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 751.436 0.000 0.000 751.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381938E-03 :DEN : DENSITY INTEGRALS = -12810.825840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46023 0.63087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18925 -0.46023 -0.72902 v5,v5c,v5x 0.11900 0.63087 -0.51187 :VZERY:v0,v0c,v0x -0.68363 0.00000 -0.68363 v5,v5c,v5x -0.68363 0.00000 -0.68363 :VZERX:v0,v0c,v0x 0.00740 0.70688 -0.69948 v5,v5c,v5x 0.00740 0.70688 -0.69948 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4725 E(BOTTOM)= -3.495 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4751477 -3.4751477 -3.4677080 -3.4677080 -3.4672368 :EIG00006: -3.4655758 -2.2666882 -2.2666651 -2.2655390 -2.2654497 :EIG00011: -2.2649345 -2.2649345 -2.2646888 -2.2646888 -2.2635920 :EIG00016: -2.2635495 -0.4917996 -0.3896883 0.0099524 0.1781891 :EIG00021: 0.2141196 0.2141196 0.2457434 0.2904588 0.2904588 :EIG00026: 0.3200043 0.3562436 0.4191206 0.4191802 0.4191802 :EIG00031: 0.4586245 0.4645135 0.6034542 0.6034542 0.6916148 :EIG00036: 0.8046931 0.8055709 0.8656014 0.8656014 0.8697354 :EIG00041: 1.1380787 1.1498843 1.1588330 1.3407796 1.3407796 :EIG00046: 1.3659610 1.4027564 1.4305636 1.4305636 1.4596881 :EIG00051: 1.5476031 1.5476031 1.6385180 1.6981345 1.7032928 :EIG00056: 1.7032928 1.7117737 1.7328315 1.7620282 1.8667746 :EIG00061: 1.9296562 1.9296562 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158865 0.220978 2.00000000 :BAN00023: 23 0.196804 0.256847 2.00000000 :BAN00024: 24 0.219168 0.313556 2.00000000 :BAN00025: 25 0.262384 0.323416 2.00000000 :BAN00026: 26 0.276546 0.353987 2.00000000 :BAN00027: 27 0.298087 0.363304 2.00000000 :BAN00028: 28 0.305688 0.419129 1.99217503 :BAN00029: 29 0.358007 0.423675 1.81301624 :BAN00030: 30 0.359430 0.437334 1.75892810 :BAN00031: 31 0.392084 0.493148 0.27329795 :BAN00032: 32 0.392550 0.503620 0.16257835 :BAN00033: 33 0.458107 0.603454 0.00000000 :BAN00034: 34 0.459305 0.603454 0.00000000 :BAN00035: 35 0.685810 0.861546 0.00000000 :BAN00036: 36 0.689744 0.881309 0.00000000 :BAN00037: 37 0.710892 0.922073 0.00000000 Energy to separate low and high energystates: -0.04005 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90572 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45878 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4355 6.5010 6.2758 0.0327 2.1607 4.3402 0.0000 1.3362 1.1987 1.3020 2.4389 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0761 -0.4442 6.0592 -3.4358 0.0550 -0.4661 0.0063 -0.7464 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3594 0.1374 0.4417 0.1986 6.2208 0.3358 0.0264 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = -0.040343 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2797 1.7699 9.9759 0.0158 0.6106 1.1593 0.0000 1.9955 1.9933 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1622 -0.4001 0.0130 -0.4509 9.9225 -2.2650 0.0002 -2.1239 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1175 0.1627 1.7569 0.1916 0.0534 0.2877 0.0156 0.3268 :VZZ002: EFG INSIDE SPHERE 2 = -8.745401 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.075289859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.360613355 Ry :2S 001: 2S -59.280463485 Ry :2PP001: 2P* -50.983000345 Ry :2P 001: 2P -50.065552897 Ry :3S 001: 3S -5.961750211 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 802.993 0.000 0.000 -802.993 :1S 002: 1S -2322.279164935 Ry :2S 002: 2S -355.334869169 Ry :2PP002: 2P* -332.860123088 Ry :2P 002: 2P -312.685151458 Ry :3S 002: 3S -70.078354154 Ry :3PP002: 3P* -60.840527604 Ry :3P 002: 3P -57.080190786 Ry :3DD002: 3D* -40.792137629 Ry :3D 002: 3D -40.005844610 Ry :4S 002: 4S -11.277184913 Ry :4PP002: 4P* -8.103400596 Ry :4P 002: 4P -7.389942016 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.624701 0.000000 14882.844076 14888.468777 :RTO002: 2 115.067425 0.000000 226135.494141 226250.561566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4033899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2538547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0415564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3310676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3196427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0148235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0597103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0251793 :DIS : CHARGE DISTANCE ( 0.0597103 for atom 1 spin 1) 0.0424448 :BIG check (qbig,qrms,qtot) 0.199D-01 0.324D-01 0.424D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36935 DISTAN 0.0024632 :CHARG: CLM CHARGE TOTAL 4.78537 DISTAN 0.0107733 :REDuction and DMIX in Broyd: 1.0186 0.2000 :INFO : Dynamic rescale 0.615D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0041 Expected 0.0454 Next 0.0368 All 1.0055 :INFO : Bounds 0.708D-01 0.200D+00 0.272D+01 0.708D-01 :DIRM : MEMORY 8/8 RESCALE 6.146 RED 1.004 PRED 0.045 NEXT 0.037 :INFO : DMIXM and Projections 0.708D-01 0.368D-01 :DIRP : |BROYD|= 0.131D-01 |PRATT|= 0.667D-02 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.547D-01 |PRATT|= 0.457D-01 ANGLE= 97.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3279279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3221659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0138701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.313886 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.557 0.000 0.000 -51.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.557000000 partial forces ------- FeTe.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41353E+00 :EFG001: EFG = -0.38014 *10**21 V / m**2 V20 TOT/SRF= -0.32921 0.01378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19007 0.00000 0.00000 0.19007 0.00000 0.00000 0.00000 0.19007 0.00000 0.00000 0.19007 0.00000 0.00000 0.00000 -0.38014 0.00000 0.00000 -0.38014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99183E-01 :EFG002: EFG = -9.49638 *10**21 V / m**2 V20 TOT/SRF= -8.22410 0.01095 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.74819 0.00000 0.00000 4.74819 0.00000 0.00000 0.00000 4.74819 0.00000 0.00000 4.74819 0.00000 0.00000 0.00000 -9.49638 0.00000 0.00000 -9.49638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 724.235 0.000 0.000 724.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4410200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4410200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383956E-03 :DEN : DENSITY INTEGRALS = -12810.835501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45889 0.63048 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18780 -0.45889 -0.72890 v5,v5c,v5x 0.11850 0.63048 -0.51198 :VZERY:v0,v0c,v0x -0.68354 0.00000 -0.68354 v5,v5c,v5x -0.68354 0.00000 -0.68354 :VZERX:v0,v0c,v0x 0.00710 0.70669 -0.69958 v5,v5c,v5x 0.00710 0.70669 -0.69958 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4700 E(BOTTOM)= -3.495 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4733444 -3.4733444 -3.4659030 -3.4659030 -3.4653129 :EIG00006: -3.4636508 -2.2672340 -2.2672111 -2.2660854 -2.2659964 :EIG00011: -2.2654948 -2.2654948 -2.2652495 -2.2652495 -2.2641556 :EIG00016: -2.2641132 -0.4919285 -0.3898806 0.0101020 0.1791195 :EIG00021: 0.2151065 0.2151065 0.2472594 0.2908428 0.2908428 :EIG00026: 0.3213463 0.3577660 0.4204200 0.4204200 0.4208085 :EIG00031: 0.4586502 0.4662348 0.6038735 0.6038735 0.6917929 :EIG00036: 0.8051627 0.8059507 0.8658465 0.8658465 0.8699190 :EIG00041: 1.1383379 1.1500105 1.1590231 1.3409997 1.3409997 :EIG00046: 1.3656319 1.4025743 1.4304239 1.4304239 1.4595982 :EIG00051: 1.5476932 1.5476932 1.6387677 1.6982006 1.7032702 :EIG00056: 1.7032702 1.7120983 1.7330097 1.7623091 1.8669379 :EIG00061: 1.9298186 1.9298186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158737 0.221220 2.00000000 :BAN00023: 23 0.197508 0.258323 2.00000000 :BAN00024: 24 0.219426 0.314251 2.00000000 :BAN00025: 25 0.263877 0.324953 2.00000000 :BAN00026: 26 0.277954 0.354970 2.00000000 :BAN00027: 27 0.299564 0.364881 2.00000000 :BAN00028: 28 0.306824 0.420817 1.99272352 :BAN00029: 29 0.359631 0.424854 1.81208793 :BAN00030: 30 0.361052 0.438369 1.75569741 :BAN00031: 31 0.393806 0.493983 0.27538541 :BAN00032: 32 0.394242 0.504349 0.16410573 :BAN00033: 33 0.459362 0.603873 0.00000000 :BAN00034: 34 0.460689 0.603873 0.00000000 :BAN00035: 35 0.686056 0.861740 0.00000000 :BAN00036: 36 0.690191 0.881488 0.00000000 :BAN00037: 37 0.711376 0.922444 0.00000000 Energy to separate low and high energystates: -0.03990 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90719 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46006 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.243554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4351 6.5010 6.2653 0.0328 2.1608 4.3402 0.0000 1.3340 1.1970 1.3008 2.4334 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0759 -0.4444 6.0591 -3.4341 0.0548 -0.4665 0.0063 -0.7466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3592 0.1379 0.4419 0.1992 6.2105 0.3373 0.0265 0.2476 :VZZ001: EFG INSIDE SPHERE 1 = 0.016090 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.049149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2799 1.7748 9.9760 0.0158 0.6121 1.1627 0.0000 1.9955 1.9934 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1628 -0.4003 0.0129 -0.4513 9.9225 -2.2656 0.0002 -2.1246 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1170 0.1632 1.7619 0.1921 0.0535 0.2891 0.0156 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -8.649367 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.042890762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.362082090 Ry :2S 001: 2S -59.280148590 Ry :2PP001: 2P* -50.982913049 Ry :2P 001: 2P -50.065445320 Ry :3S 001: 3S -5.959871552 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 780.676 0.000 0.000 -780.676 :1S 002: 1S -2322.279102382 Ry :2S 002: 2S -355.334993151 Ry :2PP002: 2P* -332.860206520 Ry :2P 002: 2P -312.685246788 Ry :3S 002: 3S -70.078800771 Ry :3PP002: 3P* -60.840961449 Ry :3P 002: 3P -57.080635020 Ry :3DD002: 3D* -40.792547534 Ry :3D 002: 3D -40.006258648 Ry :4S 002: 4S -11.277755448 Ry :4PP002: 4P* -8.103969568 Ry :4P 002: 4P -7.390511211 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.617431 0.000000 14882.879871 14888.497302 :RTO002: 2 115.092460 0.000000 226135.466292 226250.558752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4145253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2430210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0468224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3279279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3221659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0138701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0707300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0308352 :DIS : CHARGE DISTANCE ( 0.0707300 for atom 1 spin 1) 0.0507826 :BIG check (qbig,qrms,qtot) 0.236D-01 0.386D-01 0.508D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36822 DISTAN 0.0029885 :CHARG: CLM CHARGE TOTAL 4.78534 DISTAN 0.0124826 :REDuction and DMIX in Broyd: 1.0034 0.2000 :INFO : Dynamic rescale 0.610D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.1863 Expected 0.0368 Next 0.0334 All 1.1598 :INFO : Bounds 0.610D-01 0.200D+00 0.299D+01 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 6.099 RED 1.186 PRED 0.037 NEXT 0.033 :INFO : DMIXM and Projections 0.610D-01 0.334D-01 :DIRP : |BROYD|= 0.823D-03 |PRATT|= 0.692D-02 ANGLE= 77.2 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.457D-01 ANGLE= 87.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3277493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3221535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0139719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.312816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 56.441 0.000 0.000 -56.441 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 -56.441 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 -56.441000000 partial forces ------- FeTe.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41343E+00 :EFG001: EFG = -0.37688 *10**21 V / m**2 V20 TOT/SRF= -0.32639 0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18844 0.00000 0.00000 0.18844 0.00000 0.00000 0.00000 0.18844 0.00000 0.00000 0.18844 0.00000 0.00000 0.00000 -0.37688 0.00000 0.00000 -0.37688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.99211E-01 :EFG002: EFG = -9.50403 *10**21 V / m**2 V20 TOT/SRF= -8.23073 0.01095 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.75201 0.00000 0.00000 4.75201 0.00000 0.00000 0.00000 4.75201 0.00000 0.00000 4.75201 0.00000 0.00000 0.00000 -9.50403 0.00000 0.00000 -9.50403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 734.170 0.000 0.000 734.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383966E-03 :DEN : DENSITY INTEGRALS = -12810.846192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45902 0.63061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.18790 -0.45902 -0.72888 v5,v5c,v5x 0.11862 0.63061 -0.51199 :VZERY:v0,v0c,v0x -0.68354 0.00000 -0.68354 v5,v5c,v5x -0.68354 0.00000 -0.68354 :VZERX:v0,v0c,v0x 0.00710 0.70668 -0.69958 v5,v5c,v5x 0.00710 0.70668 -0.69958 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4700 E(BOTTOM)= -3.495 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.110 E(TOP)= 0.540 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2850 E(BOTTOM)= -2.390 E(TOP)= -2.180 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4734547 -3.4734547 -3.4660136 -3.4660136 -3.4654298 :EIG00006: -3.4637679 -2.2671202 -2.2670973 -2.2659717 -2.2658826 :EIG00011: -2.2653797 -2.2653797 -2.2651345 -2.2651345 -2.2640403 :EIG00016: -2.2639979 -0.4919190 -0.3898657 0.0100958 0.1790410 :EIG00021: 0.2150320 0.2150320 0.2471454 0.2908157 0.2908157 :EIG00026: 0.3212641 0.3576659 0.4203396 0.4203396 0.4206938 :EIG00031: 0.4586862 0.4661228 0.6038660 0.6038660 0.6917683 :EIG00036: 0.8051241 0.8059324 0.8658248 0.8658248 0.8699022 :EIG00041: 1.1383304 1.1500096 1.1590249 1.3409604 1.3409604 :EIG00046: 1.3656843 1.4026043 1.4304532 1.4304532 1.4595849 :EIG00051: 1.5477050 1.5477050 1.6387779 1.6982152 1.7032749 :EIG00056: 1.7032749 1.7120587 1.7330061 1.7622873 1.8669227 :EIG00061: 1.9298047 1.9298047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158760 0.221203 2.00000000 :BAN00023: 23 0.197458 0.258211 2.00000000 :BAN00024: 24 0.219430 0.314197 2.00000000 :BAN00025: 25 0.263765 0.324843 2.00000000 :BAN00026: 26 0.277854 0.354921 2.00000000 :BAN00027: 27 0.299458 0.364776 2.00000000 :BAN00028: 28 0.306727 0.420702 1.99267612 :BAN00029: 29 0.359515 0.424777 1.81218704 :BAN00030: 30 0.360936 0.438295 1.75598385 :BAN00031: 31 0.393693 0.493941 0.27515942 :BAN00032: 32 0.394133 0.504316 0.16401170 :BAN00033: 33 0.459293 0.603866 0.00000000 :BAN00034: 34 0.460610 0.603866 0.00000000 :BAN00035: 35 0.686045 0.861748 0.00000000 :BAN00036: 36 0.690174 0.881498 0.00000000 :BAN00037: 37 0.711352 0.922413 0.00000000 Energy to separate low and high energystates: -0.03990 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.90710 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45997 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4351 6.5010 6.2660 0.0328 2.1608 4.3403 0.0000 1.3342 1.1972 1.3008 2.4338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0759 -0.4444 6.0591 -3.4342 0.0548 -0.4665 0.0063 -0.7466 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3592 0.1379 0.4419 0.1992 6.2112 0.3372 0.0265 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 0.012213 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.048689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2799 1.7744 9.9760 0.0158 0.6119 1.1624 0.0000 1.9955 1.9934 1.9945 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1627 -0.4003 0.0129 -0.4512 9.9225 -2.2654 0.0002 -2.1248 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1171 0.1632 1.7615 0.1920 0.0535 0.2890 0.0156 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -8.653480 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.043414572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.362065064 Ry :2S 001: 2S -59.280216757 Ry :2PP001: 2P* -50.982971447 Ry :2P 001: 2P -50.065504568 Ry :3S 001: 3S -5.959984274 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 788.058 0.000 0.000 -788.058 :1S 002: 1S -2322.278911853 Ry :2S 002: 2S -355.334802110 Ry :2PP002: 2P* -332.860015415 Ry :2P 002: 2P -312.685055707 Ry :3S 002: 3S -70.078618899 Ry :3PP002: 3P* -60.840779103 Ry :3P 002: 3P -57.080453497 Ry :3DD002: 3D* -40.792364115 Ry :3D 002: 3D -40.006075464 Ry :4S 002: 4S -11.277620386 Ry :4PP002: 4P* -8.103838384 Ry :4P 002: 4P -7.390383048 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.618372 0.000000 14882.878421 14888.496793 :RTO002: 2 115.090070 0.000000 226135.462215 226250.552284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4137762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2438555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0463623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99421 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3277493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3221535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0139719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0701532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0304027 :DIS : CHARGE DISTANCE ( 0.0701532 for atom 1 spin 1) 0.0502780 :BIG check (qbig,qrms,qtot) 0.234D-01 0.382D-01 0.503D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36853 DISTAN 0.0029445 :CHARG: CLM CHARGE TOTAL 4.78535 DISTAN 0.0123771 :REDuction and DMIX in Broyd: 1.0043 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9884 Expected 0.0334 Next 0.0644 All 0.9914 :INFO : Bounds 0.615D-01 0.200D+00 0.155D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 6.375 RED 0.988 PRED 0.033 NEXT 0.064 :INFO : DMIXM and Projections 0.615D-01 0.644D-01 :DIRP : |BROYD|= 0.351D-01 |PRATT|= 0.719D-02 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.119D+00 |PRATT|= 0.457D-01 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3430685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3110004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0174654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.312910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.888 0.000 0.000 -53.888 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 -53.888 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 -53.888000000 partial forces ------- FeTe.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41231E+00 :EFG001: EFG = -0.34707 *10**21 V / m**2 V20 TOT/SRF= -0.30057 0.01282 V22 TOT/SRF= 0.00000 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 -0.34707 0.00000 0.00000 -0.34707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10088E+00 :EFG002: EFG = -9.20573 *10**21 V / m**2 V20 TOT/SRF= -7.97240 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.60287 0.00000 0.00000 4.60287 0.00000 0.00000 0.00000 4.60287 0.00000 0.00000 4.60287 0.00000 0.00000 0.00000 -9.20573 0.00000 0.00000 -9.20573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.319 0.000 0.000 702.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4476147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4476147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398293E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398293E-03 :DEN : DENSITY INTEGRALS = -12810.420881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46538 0.63233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19484 -0.46538 -0.72946 v5,v5c,v5x 0.12060 0.63233 -0.51173 :VZERY:v0,v0c,v0x -0.68392 0.00000 -0.68392 v5,v5c,v5x -0.68392 0.00000 -0.68392 :VZERX:v0,v0c,v0x 0.00806 0.70770 -0.69964 v5,v5c,v5x 0.00806 0.70770 -0.69964 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4825 E(BOTTOM)= -3.505 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4858577 -3.4858577 -3.4784641 -3.4784641 -3.4776813 :EIG00006: -3.4760333 -2.2648266 -2.2648030 -2.2636678 -2.2635793 :EIG00011: -2.2631516 -2.2631516 -2.2629064 -2.2629064 -2.2618245 :EIG00016: -2.2617820 -0.4912040 -0.3888944 0.0091601 0.1732285 :EIG00021: 0.2092132 0.2092132 0.2376853 0.2883868 0.2883868 :EIG00026: 0.3132263 0.3486887 0.4096096 0.4127357 0.4127357 :EIG00031: 0.4545823 0.4581646 0.6008246 0.6008246 0.6913098 :EIG00036: 0.8022999 0.8037535 0.8646137 0.8646137 0.8694758 :EIG00041: 1.1369549 1.1492156 1.1581329 1.3401054 1.3401054 :EIG00046: 1.3669009 1.4032146 1.4310573 1.4310573 1.4601059 :EIG00051: 1.5472763 1.5472763 1.6385879 1.6980878 1.7035495 :EIG00056: 1.7035495 1.7110265 1.7322428 1.7619467 1.8664097 :EIG00061: 1.9291639 1.9291639 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159361 0.219753 2.00000000 :BAN00023: 23 0.193231 0.248968 2.00000000 :BAN00024: 24 0.217484 0.309948 2.00000000 :BAN00025: 25 0.258635 0.315240 2.00000000 :BAN00026: 26 0.269301 0.349218 2.00000000 :BAN00027: 27 0.291252 0.357078 2.00000000 :BAN00028: 28 0.300314 0.409618 1.98867318 :BAN00029: 29 0.349469 0.417574 1.81801410 :BAN00030: 30 0.350789 0.432084 1.77928073 :BAN00031: 31 0.383072 0.488564 0.26038418 :BAN00032: 32 0.383553 0.499580 0.15364780 :BAN00033: 33 0.451133 0.600825 0.00000000 :BAN00034: 34 0.451606 0.600825 0.00000000 :BAN00035: 35 0.684649 0.860541 0.00000000 :BAN00036: 36 0.687456 0.880371 0.00000000 :BAN00037: 37 0.708386 0.920567 0.00000000 Energy to separate low and high energystates: -0.04084 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89766 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45194 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.309763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4366 6.4991 6.3323 0.0325 2.1601 4.3390 0.0000 1.3457 1.2101 1.3112 2.4653 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0768 -0.4435 6.0597 -3.4461 0.0558 -0.4643 0.0063 -0.7457 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3598 0.1350 0.4394 0.1955 6.2765 0.3282 0.0262 0.2424 :VZZ001: EFG INSIDE SPHERE 1 = -0.110022 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.018746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7466 9.9751 0.0156 0.6039 1.1427 0.0000 1.9953 1.9931 1.9942 3.9925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1601 -0.3994 0.0132 -0.4492 9.9225 -2.2632 0.0002 -2.1194 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1188 0.1604 1.7334 0.1889 0.0526 0.2809 0.0154 0.3198 :VZZ002: EFG INSIDE SPHERE 2 = -9.249631 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.279203484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 71.8599644788 = 25.4154997534 sum_i Sigma_oo(i)*n(i)/2= 77.2349249869 *n/2= 77.3091469496 :EORB -0.801015119086 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.375395220 Ry :2S 001: 2S -59.295018793 Ry :2PP001: 2P* -50.997630814 Ry :2P 001: 2P -50.080175770 Ry :3S 001: 3S -5.972787621 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 766.015 0.000 0.000 -766.015 :1S 002: 1S -2322.277337599 Ry :2S 002: 2S -355.333089080 Ry :2PP002: 2P* -332.858337579 Ry :2P 002: 2P -312.683367727 Ry :3S 002: 3S -70.076566389 Ry :3PP002: 3P* -60.838739903 Ry :3P 002: 3P -57.078402419 Ry :3DD002: 3D* -40.790353522 Ry :3D 002: 3D -40.004060252 Ry :4S 002: 4S -11.275350324 Ry :4PP002: 4P* -8.101564913 Ry :4P 002: 4P -7.388105116 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.641376 0.000000 14882.930525 14888.571901 :RTO002: 2 114.970988 0.000000 226135.497166 226250.468154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3429109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3092342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0164189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3430685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3110004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0174654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012987 :DIS : CHARGE DISTANCE ( 0.0032314 for atom 1 spin 1) 0.0022651 :BIG check (qbig,qrms,qtot) 0.108D-02 0.174D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37070 DISTAN 0.0005987 :CHARG: CLM CHARGE TOTAL 4.78528 DISTAN 0.0006518 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.1485 Expected 0.0644 Next 0.9748 All 0.0592 :INFO : Bounds 0.123D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 5.544 RED 0.149 PRED 0.064 NEXT 0.975 :INFO : DMIXM and Projections 0.103D+00 0.975D+00 :DIRP : |BROYD|= 0.220D-02 |PRATT|= 0.212D-02 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.451D-02 |PRATT|= 0.449D-02 ANGLE= 12.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3437107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3108513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0172933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.320332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 63.696 0.000 0.000 -63.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -63.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -63.696000000 partial forces ------- FeTe.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41223E+00 :EFG001: EFG = -0.32298 *10**21 V / m**2 V20 TOT/SRF= -0.27971 0.01289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16149 0.00000 0.00000 0.16149 0.00000 0.00000 0.00000 0.16149 0.00000 0.00000 0.16149 0.00000 0.00000 0.00000 -0.32298 0.00000 0.00000 -0.32298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10088E+00 :EFG002: EFG = -9.20997 *10**21 V / m**2 V20 TOT/SRF= -7.97607 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.60499 0.00000 0.00000 4.60499 0.00000 0.00000 0.00000 4.60499 0.00000 0.00000 4.60499 0.00000 0.00000 0.00000 -9.20997 0.00000 0.00000 -9.20997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 714.192 0.000 0.000 714.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4471956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4471956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396101E-03 :DEN : DENSITY INTEGRALS = -12810.422113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46545 0.63254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19498 -0.46545 -0.72953 v5,v5c,v5x 0.12077 0.63254 -0.51177 :VZERY:v0,v0c,v0x -0.68393 0.00000 -0.68393 v5,v5c,v5x -0.68393 0.00000 -0.68393 :VZERX:v0,v0c,v0x 0.00805 0.70774 -0.69969 v5,v5c,v5x 0.00805 0.70774 -0.69969 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4825 E(BOTTOM)= -3.505 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4857976 -3.4857976 -3.4784032 -3.4784032 -3.4777319 :EIG00006: -3.4760839 -2.2649044 -2.2648808 -2.2637439 -2.2636552 :EIG00011: -2.2632254 -2.2632254 -2.2629802 -2.2629802 -2.2618952 :EIG00016: -2.2618527 -0.4912377 -0.3889403 0.0091734 0.1732413 :EIG00021: 0.2091695 0.2091695 0.2377116 0.2883538 0.2883538 :EIG00026: 0.3132017 0.3486469 0.4096641 0.4127199 0.4127199 :EIG00031: 0.4546426 0.4582100 0.6008190 0.6008190 0.6912861 :EIG00036: 0.8023170 0.8037550 0.8646227 0.8646227 0.8694393 :EIG00041: 1.1369774 1.1492561 1.1581651 1.3400819 1.3400819 :EIG00046: 1.3669384 1.4032336 1.4310794 1.4310794 1.4600520 :EIG00051: 1.5472952 1.5472952 1.6386605 1.6981026 1.7035562 :EIG00056: 1.7035562 1.7109962 1.7322580 1.7619638 1.8664164 :EIG00061: 1.9291813 1.9291813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159359 0.219723 2.00000000 :BAN00023: 23 0.193206 0.248991 2.00000000 :BAN00024: 24 0.217496 0.309905 2.00000000 :BAN00025: 25 0.258656 0.315250 2.00000000 :BAN00026: 26 0.269297 0.349222 2.00000000 :BAN00027: 27 0.291259 0.357042 2.00000000 :BAN00028: 28 0.300284 0.409673 1.98869284 :BAN00029: 29 0.349465 0.417556 1.81808249 :BAN00030: 30 0.350800 0.432057 1.77885198 :BAN00031: 31 0.383049 0.488570 0.26066397 :BAN00032: 32 0.383530 0.499586 0.15370872 :BAN00033: 33 0.451147 0.600819 0.00000000 :BAN00034: 34 0.451622 0.600819 0.00000000 :BAN00035: 35 0.684658 0.860566 0.00000000 :BAN00036: 36 0.687483 0.880399 0.00000000 :BAN00037: 37 0.708419 0.920561 0.00000000 Energy to separate low and high energystates: -0.04083 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89768 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46028 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.258775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4382 6.5042 6.2743 0.0328 2.1614 4.3427 0.0000 1.3390 1.2002 1.3030 2.4320 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0768 -0.4436 6.0597 -3.4461 0.0558 -0.4643 0.0063 -0.7456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1361 0.4444 0.1951 6.2185 0.3289 0.0265 0.2423 :VZZ001: EFG INSIDE SPHERE 1 = 0.068458 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.039800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2790 1.7666 9.9760 0.0157 0.6092 1.1574 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1601 -0.3995 0.0132 -0.4491 9.9225 -2.2633 0.0002 -2.1195 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1189 0.1601 1.7534 0.1888 0.0536 0.2823 0.0155 0.3198 :VZZ002: EFG INSIDE SPHERE 2 = -8.571477 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.280047607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.375193349 Ry :2S 001: 2S -59.294825663 Ry :2PP001: 2P* -50.997432815 Ry :2P 001: 2P -50.079978272 Ry :3S 001: 3S -5.972756059 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 774.960 0.000 0.000 -774.960 :1S 002: 1S -2322.277236269 Ry :2S 002: 2S -355.333040157 Ry :2PP002: 2P* -332.858277381 Ry :2P 002: 2P -312.683310841 Ry :3S 002: 3S -70.076608619 Ry :3PP002: 3P* -60.838778427 Ry :3P 002: 3P -57.078444076 Ry :3DD002: 3D* -40.790385170 Ry :3D 002: 3D -40.004093105 Ry :4S 002: 4S -11.275431732 Ry :4PP002: 4P* -8.101645211 Ry :4P 002: 4P -7.388185026 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.666002 0.000000 14882.927558 14888.593560 :RTO002: 2 114.975594 0.000000 226135.489617 226250.465212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4027812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2582454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0374728 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3437107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3108513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0172933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0477845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0190923 :DIS : CHARGE DISTANCE ( 0.0477845 for atom 1 spin 1) 0.0334384 :BIG check (qbig,qrms,qtot) 0.159D-01 0.257D-01 0.334D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37027 DISTAN 0.0019891 :CHARG: CLM CHARGE TOTAL 4.78528 DISTAN 0.0084069 :REDuction and DMIX in Broyd: 1.0353 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 9.4174 Expected 0.9748 Next 0.0831 All 11.4822 :INFO : Bounds 0.513D-01 0.200D+00 0.120D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 5.543 RED 9.417 PRED 0.975 NEXT 0.083 :INFO : DMIXM and Projections 0.513D-01 0.831D-01 :DIRP : |BROYD|= 0.456D-02 |PRATT|= 0.352D-02 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.191D-01 |PRATT|= 0.258D-01 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3408881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3127825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0167734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.295647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 60.768 0.000 0.000 -60.768 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 -60.768 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 -60.768000000 partial forces ------- FeTe.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41244E+00 :EFG001: EFG = -0.35271 *10**21 V / m**2 V20 TOT/SRF= -0.30546 0.01294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17636 0.00000 0.00000 0.17636 0.00000 0.00000 0.00000 0.17636 0.00000 0.00000 0.17636 0.00000 0.00000 0.00000 -0.35271 0.00000 0.00000 -0.35271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10060E+00 :EFG002: EFG = -9.25746 *10**21 V / m**2 V20 TOT/SRF= -8.01720 0.01162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.62873 0.00000 0.00000 4.62873 0.00000 0.00000 0.00000 4.62873 0.00000 0.00000 4.62873 0.00000 0.00000 0.00000 -9.25746 0.00000 0.00000 -9.25746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 717.397 0.000 0.000 717.397 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4462829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4462829E-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 = -12810.479404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46440 0.63216 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19380 -0.46440 -0.72939 v5,v5c,v5x 0.12038 0.63216 -0.51179 :VZERY:v0,v0c,v0x -0.68387 0.00000 -0.68387 v5,v5c,v5x -0.68387 0.00000 -0.68387 :VZERX:v0,v0c,v0x 0.00790 0.70754 -0.69965 v5,v5c,v5x 0.00790 0.70754 -0.69965 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4800 E(BOTTOM)= -3.505 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837340 -3.4837340 -3.4763331 -3.4763331 -3.4755868 :EIG00006: -3.4739366 -2.2653226 -2.2652992 -2.2641647 -2.2640761 :EIG00011: -2.2636361 -2.2636361 -2.2633914 -2.2633914 -2.2623057 :EIG00016: -2.2622633 -0.4913543 -0.3890999 0.0093183 0.1742037 :EIG00021: 0.2101878 0.2101878 0.2392766 0.2888037 0.2888037 :EIG00026: 0.3145930 0.3502128 0.4114958 0.4140008 0.4140008 :EIG00031: 0.4565503 0.4582718 0.6013389 0.6013389 0.6913578 :EIG00036: 0.8027969 0.8041451 0.8648102 0.8648102 0.8695337 :EIG00041: 1.1372492 1.1493946 1.1583075 1.3402354 1.3402354 :EIG00046: 1.3667122 1.4031699 1.4309883 1.4309883 1.4599831 :EIG00051: 1.5474181 1.5474181 1.6386564 1.6981224 1.7035371 :EIG00056: 1.7035371 1.7112348 1.7325432 1.7620193 1.8665432 :EIG00061: 1.9293954 1.9293954 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159269 0.219993 2.00000000 :BAN00023: 23 0.193944 0.250531 2.00000000 :BAN00024: 24 0.217834 0.310674 2.00000000 :BAN00025: 25 0.259413 0.316862 2.00000000 :BAN00026: 26 0.270746 0.350128 2.00000000 :BAN00027: 27 0.292562 0.357379 2.00000000 :BAN00028: 28 0.301373 0.411505 1.98942299 :BAN00029: 29 0.351170 0.418767 1.81677636 :BAN00030: 30 0.352507 0.433098 1.77554082 :BAN00031: 31 0.384873 0.489473 0.26282844 :BAN00032: 32 0.385352 0.500380 0.15543139 :BAN00033: 33 0.452531 0.601339 0.00000000 :BAN00034: 34 0.453152 0.601339 0.00000000 :BAN00035: 35 0.684885 0.860765 0.00000000 :BAN00036: 36 0.687939 0.880589 0.00000000 :BAN00037: 37 0.708901 0.920886 0.00000000 Energy to separate low and high energystates: -0.04068 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89926 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.247624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4379 6.5045 6.2630 0.0328 2.1615 4.3429 0.0000 1.3369 1.1982 1.3015 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0766 -0.4437 6.0596 -3.4441 0.0556 -0.4647 0.0063 -0.7458 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3613 0.1366 0.4448 0.1958 6.2074 0.3304 0.0265 0.2432 :VZZ001: EFG INSIDE SPHERE 1 = 0.114307 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.044873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2791 1.7713 9.9762 0.0157 0.6105 1.1607 0.0000 1.9956 1.9935 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1606 -0.3996 0.0132 -0.4495 9.9225 -2.2637 0.0002 -2.1205 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1186 0.1606 1.7581 0.1893 0.0537 0.2837 0.0155 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -8.474906 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.240677719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.372806414 Ry :2S 001: 2S -59.292283891 Ry :2PP001: 2P* -50.994904191 Ry :2P 001: 2P -50.077448604 Ry :3S 001: 3S -5.970590621 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 777.051 0.000 0.000 -777.051 :1S 002: 1S -2322.277936286 Ry :2S 002: 2S -355.333677235 Ry :2PP002: 2P* -332.858927096 Ry :2P 002: 2P -312.683956782 Ry :3S 002: 3S -70.077140551 Ry :3PP002: 3P* -60.839314881 Ry :3P 002: 3P -57.078976197 Ry :3DD002: 3D* -40.790929582 Ry :3D 002: 3D -40.004635982 Ry :4S 002: 4S -11.275868762 Ry :4PP002: 4P* -8.102078653 Ry :4P 002: 4P -7.388615267 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.662074 0.000000 14882.917344 14888.579418 :RTO002: 2 114.995347 0.000000 226135.501955 226250.497301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4149378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2470940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0425454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3408881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3127825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0167734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0595934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0242429 :DIS : CHARGE DISTANCE ( 0.0595934 for atom 1 spin 1) 0.0419181 :BIG check (qbig,qrms,qtot) 0.199D-01 0.322D-01 0.419D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37011 DISTAN 0.0024489 :CHARG: CLM CHARGE TOTAL 4.78529 DISTAN 0.0104946 :REDuction and DMIX in Broyd: 1.0196 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.2397 Expected 0.0831 Next 0.0269 All 1.2480 :INFO : Bounds 0.411D-01 0.200D+00 0.371D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 5.546 RED 1.240 PRED 0.083 NEXT 0.027 :INFO : DMIXM and Projections 0.411D-01 0.269D-01 :DIRP : |BROYD|= 0.120D-01 |PRATT|= 0.347D-02 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.272D-01 |PRATT|= 0.258D-01 ANGLE= 71.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3441988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3113185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0165821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.294279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 59.654 0.000 0.000 -59.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -59.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -59.654000000 partial forces ------- FeTe.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41229E+00 :EFG001: EFG = -0.23003 *10**21 V / m**2 V20 TOT/SRF= -0.19921 0.01324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11502 0.00000 0.00000 0.11502 0.00000 0.00000 0.00000 0.11502 0.00000 0.00000 0.11502 0.00000 0.00000 0.00000 -0.23003 0.00000 0.00000 -0.23003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10080E+00 :EFG002: EFG = -9.21299 *10**21 V / m**2 V20 TOT/SRF= -7.97868 0.01156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.60649 0.00000 0.00000 4.60649 0.00000 0.00000 0.00000 4.60649 0.00000 0.00000 4.60649 0.00000 0.00000 0.00000 -9.21299 0.00000 0.00000 -9.21299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 717.979 0.000 0.000 717.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388996E-03 :DEN : DENSITY INTEGRALS = -12810.460680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46490 0.63275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19469 -0.46490 -0.72979 v5,v5c,v5x 0.12087 0.63275 -0.51188 :VZERY:v0,v0c,v0x -0.68392 0.00000 -0.68392 v5,v5c,v5x -0.68392 0.00000 -0.68392 :VZERX:v0,v0c,v0x 0.00791 0.70784 -0.69993 v5,v5c,v5x 0.00791 0.70784 -0.69993 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4825 E(BOTTOM)= -3.505 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4847349 -3.4847349 -3.4773340 -3.4773340 -3.4770898 :EIG00006: -3.4754404 -2.2651548 -2.2651313 -2.2639872 -2.2638985 :EIG00011: -2.2634737 -2.2634737 -2.2632288 -2.2632288 -2.2621343 :EIG00016: -2.2620919 -0.4912870 -0.3890375 0.0093388 0.1738360 :EIG00021: 0.2095608 0.2095608 0.2386013 0.2885343 0.2885343 :EIG00026: 0.3137233 0.3492096 0.4106977 0.4132273 0.4132273 :EIG00031: 0.4556990 0.4583710 0.6010158 0.6010158 0.6914326 :EIG00036: 0.8026972 0.8039348 0.8648293 0.8648293 0.8694576 :EIG00041: 1.1372045 1.1494364 1.1583349 1.3402008 1.3402008 :EIG00046: 1.3669032 1.4032082 1.4310930 1.4310930 1.4599368 :EIG00051: 1.5474375 1.5474375 1.6390911 1.6981893 1.7036083 :EIG00056: 1.7036083 1.7111688 1.7324186 1.7623232 1.8665940 :EIG00061: 1.9293084 1.9293084 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159342 0.219832 2.00000000 :BAN00023: 23 0.193523 0.249851 2.00000000 :BAN00024: 24 0.217695 0.310206 2.00000000 :BAN00025: 25 0.259376 0.316058 2.00000000 :BAN00026: 26 0.269981 0.349646 2.00000000 :BAN00027: 27 0.291904 0.357276 2.00000000 :BAN00028: 28 0.300776 0.410706 1.98911709 :BAN00029: 29 0.350246 0.418035 1.81774623 :BAN00030: 30 0.351642 0.432462 1.77552386 :BAN00031: 31 0.383771 0.488983 0.26298731 :BAN00032: 32 0.384251 0.499952 0.15462551 :BAN00033: 33 0.451751 0.601016 0.00000000 :BAN00034: 34 0.452301 0.601016 0.00000000 :BAN00035: 35 0.684836 0.860767 0.00000000 :BAN00036: 36 0.687792 0.880604 0.00000000 :BAN00037: 37 0.708760 0.920798 0.00000000 Energy to separate low and high energystates: -0.04066 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89846 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.253995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4380 6.5043 6.2695 0.0328 2.1615 4.3428 0.0000 1.3389 1.1981 1.3015 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0767 -0.4436 6.0597 -3.4452 0.0558 -0.4645 0.0063 -0.7457 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3613 0.1364 0.4446 0.1955 6.2137 0.3296 0.0265 0.2427 :VZZ001: EFG INSIDE SPHERE 1 = -0.031015 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.042198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2791 1.7687 9.9761 0.0157 0.6098 1.1590 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1603 -0.3995 0.0132 -0.4493 9.9225 -2.2635 0.0002 -2.1193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1188 0.1604 1.7555 0.1891 0.0536 0.2829 0.0155 0.3205 :VZZ002: EFG INSIDE SPHERE 2 = -8.516766 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.263135188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.375153365 Ry :2S 001: 2S -59.294077188 Ry :2PP001: 2P* -50.996761940 Ry :2P 001: 2P -50.079300693 Ry :3S 001: 3S -5.971799770 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 777.263 0.000 0.000 -777.263 :1S 002: 1S -2322.276562491 Ry :2S 002: 2S -355.332608856 Ry :2PP002: 2P* -332.857793231 Ry :2P 002: 2P -312.682842193 Ry :3S 002: 3S -70.076609936 Ry :3PP002: 3P* -60.838762303 Ry :3P 002: 3P -57.078442956 Ry :3DD002: 3D* -40.790336360 Ry :3D 002: 3D -40.004050067 Ry :4S 002: 4S -11.275671245 Ry :4PP002: 4P* -8.101887213 Ry :4P 002: 4P -7.388431030 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.663720 0.000000 14882.934329 14888.598050 :RTO002: 2 114.993361 0.000000 226135.447883 226250.441244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4075430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2534659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0398712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3441988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3113185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0165821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0531740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0217924 :DIS : CHARGE DISTANCE ( 0.0531740 for atom 1 spin 1) 0.0374832 :BIG check (qbig,qrms,qtot) 0.177D-01 0.287D-01 0.375D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36905 DISTAN 0.0021328 :CHARG: CLM CHARGE TOTAL 4.78527 DISTAN 0.0093241 :REDuction and DMIX in Broyd: 1.0278 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.8797 Expected 0.0269 Next 0.0183 All 0.8882 :INFO : Bounds 0.463D-01 0.200D+00 0.547D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 5.550 RED 0.880 PRED 0.027 NEXT 0.018 :INFO : DMIXM and Projections 0.463D-01 0.183D-01 :DIRP : |BROYD|= 0.565D-02 |PRATT|= 0.341D-02 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.219D-01 |PRATT|= 0.258D-01 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3478100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3090725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.295032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 59.284 0.000 0.000 -59.284 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 -59.284 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 -59.284000000 partial forces ------- FeTe.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41218E+00 :EFG001: EFG = -0.14987 *10**21 V / m**2 V20 TOT/SRF= -0.12979 0.01348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07494 0.00000 0.00000 0.07494 0.00000 0.00000 0.00000 0.07494 0.00000 0.00000 0.07494 0.00000 0.00000 0.00000 -0.14987 0.00000 0.00000 -0.14987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10112E+00 :EFG002: EFG = -9.15769 *10**21 V / m**2 V20 TOT/SRF= -7.93080 0.01157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57885 0.00000 0.00000 4.57885 0.00000 0.00000 0.00000 4.57885 0.00000 0.00000 4.57885 0.00000 0.00000 0.00000 -9.15769 0.00000 0.00000 -9.15769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 712.262 0.000 0.000 712.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385425E-03 :DEN : DENSITY INTEGRALS = -12810.429172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46585 0.63314 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19595 -0.46585 -0.73011 v5,v5c,v5x 0.12128 0.63314 -0.51186 :VZERY:v0,v0c,v0x -0.68399 0.00000 -0.68399 v5,v5c,v5x -0.68399 0.00000 -0.68399 :VZERX:v0,v0c,v0x 0.00806 0.70814 -0.70008 v5,v5c,v5x 0.00806 0.70814 -0.70008 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.510 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4865239 -3.4865239 -3.4791971 -3.4791279 -3.4791279 :EIG00006: -3.4775497 -2.2647081 -2.2646843 -2.2635338 -2.2634450 :EIG00011: -2.2630320 -2.2630320 -2.2627868 -2.2627868 -2.2616877 :EIG00016: -2.2616452 -0.4911319 -0.3888441 0.0092652 0.1730643 :EIG00021: 0.2086164 0.2086164 0.2372815 0.2881366 0.2881366 :EIG00026: 0.3123964 0.3477051 0.4091499 0.4120418 0.4120418 :EIG00031: 0.4540784 0.4583780 0.6005530 0.6005530 0.6914560 :EIG00036: 0.8023748 0.8035814 0.8647247 0.8647247 0.8693648 :EIG00041: 1.1370206 1.1493651 1.1582364 1.3401089 1.3401089 :EIG00046: 1.3671556 1.4032858 1.4312119 1.4312119 1.4600082 :EIG00051: 1.5473820 1.5473820 1.6392730 1.6981998 1.7036719 :EIG00056: 1.7036719 1.7110125 1.7322010 1.7624526 1.8665609 :EIG00061: 1.9291372 1.9291372 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159447 0.219605 2.00000000 :BAN00023: 23 0.192858 0.248543 2.00000000 :BAN00024: 24 0.217415 0.309504 2.00000000 :BAN00025: 25 0.258200 0.314641 2.00000000 :BAN00026: 26 0.268680 0.348813 2.00000000 :BAN00027: 27 0.290750 0.356095 2.00000000 :BAN00028: 28 0.299802 0.409159 1.98849890 :BAN00029: 29 0.348707 0.416918 1.81901376 :BAN00030: 30 0.350130 0.431510 1.77760857 :BAN00031: 31 0.382062 0.488176 0.26176756 :BAN00032: 32 0.382545 0.499248 0.15311121 :BAN00033: 33 0.450486 0.600553 0.00000000 :BAN00034: 34 0.450907 0.600553 0.00000000 :BAN00035: 35 0.684673 0.860645 0.00000000 :BAN00036: 36 0.687434 0.880492 0.00000000 :BAN00037: 37 0.708378 0.920566 0.00000000 Energy to separate low and high energystates: -0.04073 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89707 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45968 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.264412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4383 6.5040 6.2801 0.0327 2.1614 4.3426 0.0000 1.3413 1.1993 1.3025 2.4370 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4435 6.0598 -3.4470 0.0559 -0.4641 0.0063 -0.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1360 0.4442 0.1949 6.2241 0.3282 0.0264 0.2420 :VZZ001: EFG INSIDE SPHERE 1 = -0.136199 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7643 9.9760 0.0157 0.6085 1.1559 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1599 -0.3994 0.0133 -0.4489 9.9224 -2.2631 0.0002 -2.1176 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1191 0.1600 1.7511 0.1886 0.0535 0.2816 0.0155 0.3192 :VZZ002: EFG INSIDE SPHERE 2 = -8.603521 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.296678993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.376980076 Ry :2S 001: 2S -59.296130599 Ry :2PP001: 2P* -50.998785715 Ry :2P 001: 2P -50.081327102 Ry :3S 001: 3S -5.973759545 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 773.578 0.000 0.000 -773.578 :1S 002: 1S -2322.275608835 Ry :2S 002: 2S -355.331770352 Ry :2PP002: 2P* -332.856930422 Ry :2P 002: 2P -312.681986560 Ry :3S 002: 3S -70.075972934 Ry :3PP002: 3P* -60.838116919 Ry :3P 002: 3P -57.077805289 Ry :3DD002: 3D* -40.789675733 Ry :3D 002: 3D -40.003392275 Ry :4S 002: 4S -11.275194218 Ry :4PP002: 4P* -8.101415641 Ry :4P 002: 4P -7.387964596 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.667403 0.000000 14882.938947 14888.606350 :RTO002: 2 114.973875 0.000000 226135.425094 226250.398970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2638836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0351226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3478100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3090725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0420448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0169830 :DIS : CHARGE DISTANCE ( 0.0420448 for atom 1 spin 1) 0.0295139 :BIG check (qbig,qrms,qtot) 0.140D-01 0.227D-01 0.295D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36903 DISTAN 0.0016475 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0073845 :REDuction and DMIX in Broyd: 1.0427 0.2000 :INFO : Dynamic rescale 0.556D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.7823 Expected 0.0183 Next 0.0243 All 0.7916 :INFO : Bounds 0.585D-01 0.200D+00 0.412D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 5.561 RED 0.782 PRED 0.018 NEXT 0.024 :INFO : DMIXM and Projections 0.585D-01 0.243D-01 :DIRP : |BROYD|= 0.933D-03 |PRATT|= 0.333D-02 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.497D-02 |PRATT|= 0.258D-01 ANGLE= 80.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3479473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3088909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0171354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296333 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.316 0.000 0.000 -61.316 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 -61.316 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 -61.316000000 partial forces ------- FeTe.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41227E+00 :EFG001: EFG = -0.14956 *10**21 V / m**2 V20 TOT/SRF= -0.12952 0.01358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07478 0.00000 0.00000 0.07478 0.00000 0.00000 0.00000 0.07478 0.00000 0.00000 0.07478 0.00000 0.00000 0.00000 -0.14956 0.00000 0.00000 -0.14956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10114E+00 :EFG002: EFG = -9.15416 *10**21 V / m**2 V20 TOT/SRF= -7.92774 0.01155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57708 0.00000 0.00000 4.57708 0.00000 0.00000 0.00000 4.57708 0.00000 0.00000 4.57708 0.00000 0.00000 0.00000 -9.15416 0.00000 0.00000 -9.15416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.429 0.000 0.000 706.429 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384268E-03 :DEN : DENSITY INTEGRALS = -12810.442618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46583 0.63303 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19596 -0.46583 -0.73014 v5,v5c,v5x 0.12120 0.63303 -0.51183 :VZERY:v0,v0c,v0x -0.68399 0.00000 -0.68399 v5,v5c,v5x -0.68399 0.00000 -0.68399 :VZERX:v0,v0c,v0x 0.00809 0.70816 -0.70008 v5,v5c,v5x 0.00809 0.70816 -0.70008 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.510 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4865290 -3.4865290 -3.4792200 -3.4791333 -3.4791333 :EIG00006: -3.4775727 -2.2646258 -2.2646021 -2.2634512 -2.2633625 :EIG00011: -2.2629482 -2.2629482 -2.2627029 -2.2627029 -2.2616033 :EIG00016: -2.2615608 -0.4910961 -0.3887994 0.0092733 0.1730844 :EIG00021: 0.2086270 0.2086270 0.2372902 0.2881562 0.2881562 :EIG00026: 0.3123801 0.3476904 0.4091507 0.4120372 0.4120372 :EIG00031: 0.4540788 0.4583682 0.6005606 0.6005606 0.6914878 :EIG00036: 0.8023974 0.8035764 0.8647337 0.8647337 0.8693715 :EIG00041: 1.1370241 1.1493576 1.1582187 1.3401318 1.3401318 :EIG00046: 1.3671579 1.4032901 1.4312124 1.4312124 1.4600467 :EIG00051: 1.5473879 1.5473879 1.6392542 1.6981903 1.7036809 :EIG00056: 1.7036809 1.7110402 1.7322110 1.7624745 1.8665785 :EIG00061: 1.9291382 1.9291382 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159456 0.219624 2.00000000 :BAN00023: 23 0.192868 0.248550 2.00000000 :BAN00024: 24 0.217415 0.309523 2.00000000 :BAN00025: 25 0.258207 0.314643 2.00000000 :BAN00026: 26 0.268678 0.348804 2.00000000 :BAN00027: 27 0.290747 0.356084 2.00000000 :BAN00028: 28 0.299813 0.409159 1.98850454 :BAN00029: 29 0.348705 0.416916 1.81900645 :BAN00030: 30 0.350130 0.431518 1.77753975 :BAN00031: 31 0.382049 0.488172 0.26185654 :BAN00032: 32 0.382532 0.499246 0.15309277 :BAN00033: 33 0.450473 0.600561 0.00000000 :BAN00034: 34 0.450894 0.600561 0.00000000 :BAN00035: 35 0.684676 0.860644 0.00000000 :BAN00036: 36 0.687429 0.880490 0.00000000 :BAN00037: 37 0.708371 0.920582 0.00000000 Energy to separate low and high energystates: -0.04073 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89707 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45968 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.264537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4383 6.5039 6.2802 0.0327 2.1614 4.3425 0.0000 1.3413 1.1993 1.3025 2.4371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4434 6.0598 -3.4470 0.0559 -0.4641 0.0063 -0.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1360 0.4442 0.1949 6.2243 0.3282 0.0264 0.2420 :VZZ001: EFG INSIDE SPHERE 1 = -0.140828 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7643 9.9759 0.0157 0.6085 1.1558 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1599 -0.3993 0.0132 -0.4489 9.9224 -2.2630 0.0002 -2.1172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1190 0.1600 1.7510 0.1886 0.0535 0.2817 0.0155 0.3192 :VZZ002: EFG INSIDE SPHERE 2 = -8.607744 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.294837893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.376656806 Ry :2S 001: 2S -59.295970913 Ry :2PP001: 2P* -50.998604618 Ry :2P 001: 2P -50.081147928 Ry :3S 001: 3S -5.973771354 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 769.563 0.000 0.000 -769.563 :1S 002: 1S -2322.275518266 Ry :2S 002: 2S -355.331668516 Ry :2PP002: 2P* -332.856830877 Ry :2P 002: 2P -312.681886344 Ry :3S 002: 3S -70.075858430 Ry :3PP002: 3P* -60.838002851 Ry :3P 002: 3P -57.077691116 Ry :3DD002: 3D* -40.789562333 Ry :3D 002: 3D -40.003278781 Ry :4S 002: 4S -11.275099093 Ry :4PP002: 4P* -8.101322746 Ry :4P 002: 4P -7.387873361 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.667401 0.000000 14882.935042 14888.602443 :RTO002: 2 114.969523 0.000000 226135.424439 226250.393963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2640082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0349923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3479473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3088909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0171354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0416831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0168122 :DIS : CHARGE DISTANCE ( 0.0416831 for atom 1 spin 1) 0.0292476 :BIG check (qbig,qrms,qtot) 0.139D-01 0.225D-01 0.292D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36922 DISTAN 0.0016289 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0073451 :REDuction and DMIX in Broyd: 1.0432 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9917 Expected 0.0243 Next 0.0242 All 0.9946 :INFO : Bounds 0.588D-01 0.200D+00 0.414D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 5.568 RED 0.992 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.588D-01 0.242D-01 :DIRP : |BROYD|= 0.618D-03 |PRATT|= 0.332D-02 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.232D-02 |PRATT|= 0.258D-01 ANGLE= 129.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3477525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3090801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 63.134 0.000 0.000 -63.134 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 -63.134 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 -63.134000000 partial forces ------- FeTe.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41222E+00 :EFG001: EFG = -0.14678 *10**21 V / m**2 V20 TOT/SRF= -0.12712 0.01355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07339 0.00000 0.00000 0.07339 0.00000 0.00000 0.00000 0.07339 0.00000 0.00000 0.07339 0.00000 0.00000 0.00000 -0.14678 0.00000 0.00000 -0.14678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10111E+00 :EFG002: EFG = -9.16151 *10**21 V / m**2 V20 TOT/SRF= -7.93410 0.01154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.58075 0.00000 0.00000 4.58075 0.00000 0.00000 0.00000 4.58075 0.00000 0.00000 4.58075 0.00000 0.00000 0.00000 -9.16151 0.00000 0.00000 -9.16151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 712.181 0.000 0.000 712.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384731E-03 :DEN : DENSITY INTEGRALS = -12810.440656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46579 0.63309 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19590 -0.46579 -0.73011 v5,v5c,v5x 0.12124 0.63309 -0.51185 :VZERY:v0,v0c,v0x -0.68399 0.00000 -0.68399 v5,v5c,v5x -0.68399 0.00000 -0.68399 :VZERX:v0,v0c,v0x 0.00807 0.70814 -0.70007 v5,v5c,v5x 0.00807 0.70814 -0.70007 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4825 E(BOTTOM)= -3.505 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4863884 -3.4863884 -3.4790860 -3.4790003 -3.4790003 :EIG00006: -3.4774403 -2.2647000 -2.2646762 -2.2635258 -2.2634370 :EIG00011: -2.2630210 -2.2630210 -2.2627757 -2.2627757 -2.2616759 :EIG00016: -2.2616335 -0.4911282 -0.3888395 0.0092765 0.1731309 :EIG00021: 0.2086741 0.2086741 0.2373815 0.2881669 0.2881669 :EIG00026: 0.3124657 0.3477827 0.4092688 0.4121133 0.4121133 :EIG00031: 0.4542038 0.4583807 0.6005878 0.6005878 0.6914637 :EIG00036: 0.8024115 0.8035991 0.8647370 0.8647370 0.8693625 :EIG00041: 1.1370367 1.1493728 1.1582359 1.3401205 1.3401205 :EIG00046: 1.3671502 1.4032896 1.4312091 1.4312091 1.4600158 :EIG00051: 1.5473926 1.5473926 1.6392512 1.6981920 1.7036727 :EIG00056: 1.7036727 1.7110285 1.7322271 1.7624494 1.8665722 :EIG00061: 1.9291529 1.9291529 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159445 0.219624 2.00000000 :BAN00023: 23 0.192901 0.248640 2.00000000 :BAN00024: 24 0.217436 0.309552 2.00000000 :BAN00025: 25 0.258297 0.314739 2.00000000 :BAN00026: 26 0.268762 0.348862 2.00000000 :BAN00027: 27 0.290826 0.356182 2.00000000 :BAN00028: 28 0.299863 0.409277 1.98855122 :BAN00029: 29 0.348806 0.416986 1.81894499 :BAN00030: 30 0.350232 0.431571 1.77730055 :BAN00031: 31 0.382161 0.488228 0.26198514 :BAN00032: 32 0.382644 0.499294 0.15321809 :BAN00033: 33 0.450565 0.600588 0.00000000 :BAN00034: 34 0.450995 0.600588 0.00000000 :BAN00035: 35 0.684686 0.860655 0.00000000 :BAN00036: 36 0.687457 0.880502 0.00000000 :BAN00037: 37 0.708405 0.920586 0.00000000 Energy to separate low and high energystates: -0.04072 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89717 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45976 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.263817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4383 6.5040 6.2794 0.0327 2.1614 4.3426 0.0000 1.3412 1.1991 1.3024 2.4367 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4434 6.0598 -3.4469 0.0559 -0.4641 0.0063 -0.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1360 0.4442 0.1949 6.2235 0.3283 0.0264 0.2420 :VZZ001: EFG INSIDE SPHERE 1 = -0.140234 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7646 9.9760 0.0157 0.6086 1.1560 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1599 -0.3994 0.0133 -0.4489 9.9224 -2.2631 0.0002 -2.1169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1190 0.1600 1.7513 0.1887 0.0535 0.2817 0.0155 0.3193 :VZZ002: EFG INSIDE SPHERE 2 = -8.598979 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.293591353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.376527419 Ry :2S 001: 2S -59.295808966 Ry :2PP001: 2P* -50.998446294 Ry :2P 001: 2P -50.080989286 Ry :3S 001: 3S -5.973625922 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 773.708 0.000 0.000 -773.708 :1S 002: 1S -2322.275617031 Ry :2S 002: 2S -355.331768232 Ry :2PP002: 2P* -332.856930433 Ry :2P 002: 2P -312.681985944 Ry :3S 002: 3S -70.075956532 Ry :3PP002: 3P* -60.838101061 Ry :3P 002: 3P -57.077789083 Ry :3DD002: 3D* -40.789660794 Ry :3D 002: 3D -40.003377179 Ry :4S 002: 4S -11.275180621 Ry :4PP002: 4P* -8.101402763 Ry :4P 002: 4P -7.387952214 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.667368 0.000000 14882.934546 14888.601914 :RTO002: 2 114.973465 0.000000 226135.425788 226250.399253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3969225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2632877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0353600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3477525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3090801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0424970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0172030 :DIS : CHARGE DISTANCE ( 0.0424970 for atom 1 spin 1) 0.0298500 :BIG check (qbig,qrms,qtot) 0.142D-01 0.229D-01 0.298D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36909 DISTAN 0.0016727 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0074074 :REDuction and DMIX in Broyd: 1.0420 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.0177 Expected 0.0242 Next 0.0247 All 1.0088 :INFO : Bounds 0.583D-01 0.200D+00 0.405D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 5.571 RED 1.018 PRED 0.024 NEXT 0.025 :INFO : DMIXM and Projections 0.583D-01 0.247D-01 :DIRP : |BROYD|= 0.937D-03 |PRATT|= 0.338D-02 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.571D-02 |PRATT|= 0.258D-01 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3479146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3089477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296293 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.527 0.000 0.000 -61.527 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.527 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.527000000 partial forces ------- FeTe.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41222E+00 :EFG001: EFG = -0.15049 *10**21 V / m**2 V20 TOT/SRF= -0.13033 0.01350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07524 0.00000 0.00000 0.07524 0.00000 0.00000 0.00000 0.07524 0.00000 0.00000 0.07524 0.00000 0.00000 0.00000 -0.15049 0.00000 0.00000 -0.15049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10114E+00 :EFG002: EFG = -9.14954 *10**21 V / m**2 V20 TOT/SRF= -7.92373 0.01159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57477 0.00000 0.00000 4.57477 0.00000 0.00000 0.00000 4.57477 0.00000 0.00000 4.57477 0.00000 0.00000 0.00000 -9.14954 0.00000 0.00000 -9.14954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.746 0.000 0.000 704.746 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385316E-03 :DEN : DENSITY INTEGRALS = -12810.427853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46586 0.63308 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19598 -0.46586 -0.73012 v5,v5c,v5x 0.12124 0.63308 -0.51184 :VZERY:v0,v0c,v0x -0.68399 0.00000 -0.68399 v5,v5c,v5x -0.68399 0.00000 -0.68399 :VZERX:v0,v0c,v0x 0.00807 0.70816 -0.70009 v5,v5c,v5x 0.00807 0.70816 -0.70009 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.510 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4866830 -3.4866830 -3.4793545 -3.4792888 -3.4792888 :EIG00006: -3.4777075 -2.2646386 -2.2646148 -2.2634640 -2.2633753 :EIG00011: -2.2629649 -2.2629649 -2.2627195 -2.2627195 -2.2616209 :EIG00016: -2.2615785 -0.4911017 -0.3888073 0.0092618 0.1730154 :EIG00021: 0.2085660 0.2085660 0.2371861 0.2881230 0.2881230 :EIG00026: 0.3123034 0.3476058 0.4090209 0.4119570 0.4119570 :EIG00031: 0.4539394 0.4583614 0.6005157 0.6005157 0.6914830 :EIG00036: 0.8023552 0.8035549 0.8647245 0.8647245 0.8693773 :EIG00041: 1.1370027 1.1493466 1.1582203 1.3401223 1.3401223 :EIG00046: 1.3671565 1.4032782 1.4312107 1.4312107 1.4600371 :EIG00051: 1.5473735 1.5473735 1.6392828 1.6981980 1.7036772 :EIG00056: 1.7036772 1.7110258 1.7321770 1.7624834 1.8665658 :EIG00061: 1.9291174 1.9291174 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159456 0.219603 2.00000000 :BAN00023: 23 0.192822 0.248448 2.00000000 :BAN00024: 24 0.217390 0.309472 2.00000000 :BAN00025: 25 0.258106 0.314538 2.00000000 :BAN00026: 26 0.268590 0.348749 2.00000000 :BAN00027: 27 0.290666 0.355989 2.00000000 :BAN00028: 28 0.299750 0.409030 1.98844927 :BAN00029: 29 0.348598 0.416839 1.81908049 :BAN00030: 30 0.350019 0.431451 1.77785725 :BAN00031: 31 0.381939 0.488111 0.26163779 :BAN00032: 32 0.382423 0.499191 0.15297520 :BAN00033: 33 0.450381 0.600516 0.00000000 :BAN00034: 34 0.450793 0.600516 0.00000000 :BAN00035: 35 0.684662 0.860630 0.00000000 :BAN00036: 36 0.687400 0.880477 0.00000000 :BAN00037: 37 0.708341 0.920562 0.00000000 Energy to separate low and high energystates: -0.04074 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89696 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45959 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.265169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4382 6.5039 6.2809 0.0327 2.1614 4.3425 0.0000 1.3414 1.1995 1.3027 2.4374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4434 6.0598 -3.4472 0.0559 -0.4641 0.0063 -0.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1360 0.4441 0.1949 6.2250 0.3281 0.0264 0.2419 :VZZ001: EFG INSIDE SPHERE 1 = -0.137294 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7640 9.9759 0.0157 0.6084 1.1556 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1599 -0.3993 0.0132 -0.4489 9.9224 -2.2630 0.0002 -2.1172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1190 0.1600 1.7508 0.1886 0.0535 0.2816 0.0155 0.3192 :VZZ002: EFG INSIDE SPHERE 2 = -8.612480 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.298434026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.377401023 Ry :2S 001: 2S -59.296465695 Ry :2PP001: 2P* -50.999133075 Ry :2P 001: 2P -50.081673348 Ry :3S 001: 3S -5.973928162 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 767.977 0.000 0.000 -767.977 :1S 002: 1S -2322.275452970 Ry :2S 002: 2S -355.331629619 Ry :2PP002: 2P* -332.856786446 Ry :2P 002: 2P -312.681843545 Ry :3S 002: 3S -70.075861644 Ry :3PP002: 3P* -60.838004387 Ry :3P 002: 3P -57.077693995 Ry :3DD002: 3D* -40.789560857 Ry :3D 002: 3D -40.003277839 Ry :4S 002: 4S -11.275116232 Ry :4PP002: 4P* -8.101339525 Ry :4P 002: 4P -7.387890038 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.667217 0.000000 14882.942931 14888.610148 :RTO002: 2 114.970150 0.000000 226135.420969 226250.391119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3954173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2646400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0347603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3479146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3089477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0170950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0410738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0166181 :DIS : CHARGE DISTANCE ( 0.0410738 for atom 1 spin 1) 0.0288460 :BIG check (qbig,qrms,qtot) 0.137D-01 0.222D-01 0.288D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36911 DISTAN 0.0016126 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0071906 :REDuction and DMIX in Broyd: 1.0439 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.9674 Expected 0.0247 Next 0.0246 All 0.9706 :INFO : Bounds 0.600D-01 0.200D+00 0.407D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 5.586 RED 0.967 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.600D-01 0.246D-01 :DIRP : |BROYD|= 0.943D-03 |PRATT|= 0.336D-02 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.730D-02 |PRATT|= 0.258D-01 ANGLE= 98.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3480189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3088875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0171031 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 63.231 0.000 0.000 -63.231 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 -63.231 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 -63.231000000 partial forces ------- FeTe.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41220E+00 :EFG001: EFG = -0.14862 *10**21 V / m**2 V20 TOT/SRF= -0.12871 0.01353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07431 0.00000 0.00000 0.07431 0.00000 0.00000 0.00000 0.07431 0.00000 0.00000 0.07431 0.00000 0.00000 0.00000 -0.14862 0.00000 0.00000 -0.14862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10114E+00 :EFG002: EFG = -9.15713 *10**21 V / m**2 V20 TOT/SRF= -7.93031 0.01156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57856 0.00000 0.00000 4.57856 0.00000 0.00000 0.00000 4.57856 0.00000 0.00000 4.57856 0.00000 0.00000 0.00000 -9.15713 0.00000 0.00000 -9.15713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 712.800 0.000 0.000 712.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384828E-03 :DEN : DENSITY INTEGRALS = -12810.437102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46590 0.63312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19603 -0.46590 -0.73013 v5,v5c,v5x 0.12128 0.63312 -0.51184 :VZERY:v0,v0c,v0x -0.68399 0.00000 -0.68399 v5,v5c,v5x -0.68399 0.00000 -0.68399 :VZERX:v0,v0c,v0x 0.00808 0.70816 -0.70008 v5,v5c,v5x 0.00808 0.70816 -0.70008 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.510 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4865671 -3.4865671 -3.4792545 -3.4791713 -3.4791713 :EIG00006: -3.4776071 -2.2646543 -2.2646306 -2.2634798 -2.2633911 :EIG00011: -2.2629765 -2.2629765 -2.2627312 -2.2627312 -2.2616315 :EIG00016: -2.2615891 -0.4911139 -0.3888201 0.0092640 0.1730437 :EIG00021: 0.2085886 0.2085886 0.2372400 0.2881307 0.2881307 :EIG00026: 0.3123516 0.3476536 0.4091061 0.4120079 0.4120079 :EIG00031: 0.4540355 0.4583801 0.6005507 0.6005507 0.6914600 :EIG00036: 0.8023735 0.8035696 0.8647186 0.8647186 0.8693576 :EIG00041: 1.1370192 1.1493625 1.1582243 1.3401072 1.3401072 :EIG00046: 1.3671738 1.4032995 1.4312208 1.4312208 1.4600245 :EIG00051: 1.5473856 1.5473856 1.6392589 1.6981946 1.7036786 :EIG00056: 1.7036786 1.7110103 1.7322054 1.7624509 1.8665644 :EIG00061: 1.9291356 1.9291356 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159457 0.219604 2.00000000 :BAN00023: 23 0.192840 0.248502 2.00000000 :BAN00024: 24 0.217410 0.309488 2.00000000 :BAN00025: 25 0.258159 0.314597 2.00000000 :BAN00026: 26 0.268637 0.348786 2.00000000 :BAN00027: 27 0.290714 0.356044 2.00000000 :BAN00028: 28 0.299770 0.409115 1.98848078 :BAN00029: 29 0.348660 0.416886 1.81905430 :BAN00030: 30 0.350084 0.431486 1.77765416 :BAN00031: 31 0.382008 0.488155 0.26174686 :BAN00032: 32 0.382492 0.499231 0.15306391 :BAN00033: 33 0.450450 0.600551 0.00000000 :BAN00034: 34 0.450867 0.600551 0.00000000 :BAN00035: 35 0.684667 0.860642 0.00000000 :BAN00036: 36 0.687424 0.880490 0.00000000 :BAN00037: 37 0.708363 0.920561 0.00000000 Energy to separate low and high energystates: -0.04074 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89703 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45964 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.264797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4383 6.5040 6.2804 0.0327 2.1614 4.3426 0.0000 1.3414 1.1993 1.3025 2.4372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4434 6.0598 -3.4471 0.0559 -0.4641 0.0063 -0.7455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1360 0.4442 0.1949 6.2245 0.3282 0.0264 0.2419 :VZZ001: EFG INSIDE SPHERE 1 = -0.140509 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.037224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7641 9.9760 0.0157 0.6084 1.1557 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1598 -0.3993 0.0133 -0.4489 9.9224 -2.2630 0.0002 -2.1174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1191 0.1600 1.7509 0.1886 0.0535 0.2816 0.0155 0.3192 :VZZ002: EFG INSIDE SPHERE 2 = -8.607500 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.296658174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.376596645 Ry :2S 001: 2S -59.295954392 Ry :2PP001: 2P* -50.998582285 Ry :2P 001: 2P -50.081126112 Ry :3S 001: 3S -5.973806535 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 774.243 0.000 0.000 -774.243 :1S 002: 1S -2322.275598240 Ry :2S 002: 2S -355.331741715 Ry :2PP002: 2P* -332.856905573 Ry :2P 002: 2P -312.681960595 Ry :3S 002: 3S -70.075916185 Ry :3PP002: 3P* -60.838061275 Ry :3P 002: 3P -57.077748819 Ry :3DD002: 3D* -40.789622075 Ry :3D 002: 3D -40.003338276 Ry :4S 002: 4S -11.275134469 Ry :4PP002: 4P* -8.101356755 Ry :4P 002: 4P -7.387906256 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.667821 0.000000 14882.933770 14888.601591 :RTO002: 2 114.971392 0.000000 226135.426910 226250.398302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2642682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0348970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3480189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3088875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0171031 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0415731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0167238 :DIS : CHARGE DISTANCE ( 0.0415731 for atom 1 spin 1) 0.0291484 :BIG check (qbig,qrms,qtot) 0.139D-01 0.224D-01 0.291D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36917 DISTAN 0.0016210 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0073290 :REDuction and DMIX in Broyd: 1.0434 0.2000 :INFO : Dynamic rescale 0.560D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0123 Expected 0.0246 Next 0.0241 All 1.0190 :INFO : Bounds 0.589D-01 0.200D+00 0.414D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 5.604 RED 1.012 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.589D-01 0.241D-01 :DIRP : |BROYD|= 0.895D-03 |PRATT|= 0.333D-02 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.496D-02 |PRATT|= 0.258D-01 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3486397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3084605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0172197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.443 0.000 0.000 -61.443 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 -61.443 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 -61.443000000 partial forces ------- FeTe.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41217E+00 :EFG001: EFG = -0.14793 *10**21 V / m**2 V20 TOT/SRF= -0.12811 0.01351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07396 0.00000 0.00000 0.07396 0.00000 0.00000 0.00000 0.07396 0.00000 0.00000 0.07396 0.00000 0.00000 0.00000 -0.14793 0.00000 0.00000 -0.14793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10121E+00 :EFG002: EFG = -9.14632 *10**21 V / m**2 V20 TOT/SRF= -7.92095 0.01158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57316 0.00000 0.00000 4.57316 0.00000 0.00000 0.00000 4.57316 0.00000 0.00000 4.57316 0.00000 0.00000 0.00000 -9.14632 0.00000 0.00000 -9.14632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 712.867 0.000 0.000 712.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385278E-03 :DEN : DENSITY INTEGRALS = -12810.424785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46614 0.63318 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19630 -0.46614 -0.73016 v5,v5c,v5x 0.12136 0.63318 -0.51183 :VZERY:v0,v0c,v0x -0.68401 0.00000 -0.68401 v5,v5c,v5x -0.68401 0.00000 -0.68401 :VZERX:v0,v0c,v0x 0.00812 0.70821 -0.70009 v5,v5c,v5x 0.00812 0.70821 -0.70009 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.510 E(TOP)= -3.460 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.100 E(TOP)= 0.530 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4869755 -3.4869755 -3.4796613 -3.4795827 -3.4795827 :EIG00006: -3.4780147 -2.2645735 -2.2645498 -2.2633984 -2.2633096 :EIG00011: -2.2628979 -2.2628979 -2.2626525 -2.2626525 -2.2615531 :EIG00016: -2.2615106 -0.4910865 -0.3887828 0.0092351 0.1728497 :EIG00021: 0.2083904 0.2083904 0.2369238 0.2880435 0.2880435 :EIG00026: 0.3120831 0.3473511 0.4087386 0.4117623 0.4117623 :EIG00031: 0.4536531 0.4583703 0.6004556 0.6004556 0.6914498 :EIG00036: 0.8022833 0.8034968 0.8646794 0.8646794 0.8693432 :EIG00041: 1.1369721 1.1493370 1.1581953 1.3400793 1.3400793 :EIG00046: 1.3672201 1.4033151 1.4312410 1.4312410 1.4600432 :EIG00051: 1.5473636 1.5473636 1.6392663 1.6981927 1.7036874 :EIG00056: 1.7036874 1.7109672 1.7321517 1.7624482 1.8665441 :EIG00061: 1.9290948 1.9290948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159477 0.219553 2.00000000 :BAN00023: 23 0.192697 0.248191 2.00000000 :BAN00024: 24 0.217344 0.309338 2.00000000 :BAN00025: 25 0.257850 0.314276 2.00000000 :BAN00026: 26 0.268351 0.348606 2.00000000 :BAN00027: 27 0.290457 0.355721 2.00000000 :BAN00028: 28 0.299560 0.408747 1.98832548 :BAN00029: 29 0.348324 0.416655 1.81930756 :BAN00030: 30 0.349745 0.431288 1.77838919 :BAN00031: 31 0.381653 0.487981 0.26126273 :BAN00032: 32 0.382137 0.499079 0.15271503 :BAN00033: 33 0.450181 0.600456 0.00000000 :BAN00034: 34 0.450569 0.600456 0.00000000 :BAN00035: 35 0.684623 0.860606 0.00000000 :BAN00036: 36 0.687341 0.880455 0.00000000 :BAN00037: 37 0.708266 0.920500 0.00000000 Energy to separate low and high energystates: -0.04076 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45937 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4383 6.5039 6.2827 0.0327 2.1614 4.3425 0.0000 1.3418 1.1998 1.3029 2.4383 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0769 -0.4434 6.0598 -3.4475 0.0560 -0.4640 0.0063 -0.7454 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3614 0.1359 0.4441 0.1948 6.2267 0.3279 0.0264 0.2418 :VZZ001: EFG INSIDE SPHERE 1 = -0.144692 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2789 1.7632 9.9759 0.0157 0.6082 1.1550 0.0000 1.9956 1.9934 1.9944 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1597 -0.3993 0.0133 -0.4488 9.9224 -2.2629 0.0002 -2.1171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1191 0.1599 1.7499 0.1885 0.0535 0.2813 0.0155 0.3189 :VZZ002: EFG INSIDE SPHERE 2 = -8.626788 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.304376860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.376871315 Ry :2S 001: 2S -59.296353093 Ry :2PP001: 2P* -50.998965981 Ry :2P 001: 2P -50.081511125 Ry :3S 001: 3S -5.974227998 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 774.424 0.000 0.000 -774.424 :1S 002: 1S -2322.275574330 Ry :2S 002: 2S -355.331705013 Ry :2PP002: 2P* -332.856871700 Ry :2P 002: 2P -312.681925888 Ry :3S 002: 3S -70.075854127 Ry :3PP002: 3P* -60.838000254 Ry :3P 002: 3P -57.077686854 Ry :3DD002: 3D* -40.789563093 Ry :3D 002: 3D -40.003278942 Ry :4S 002: 4S -11.275055493 Ry :4PP002: 4P* -8.101277466 Ry :4P 002: 4P -7.387826612 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.668690 0.000000 14882.933418 14888.602107 :RTO002: 2 114.967210 0.000000 226135.429481 226250.396691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3934724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2664965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0338763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3486397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3084605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0172197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0391501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0156651 :DIS : CHARGE DISTANCE ( 0.0391501 for atom 1 spin 1) 0.0274076 :BIG check (qbig,qrms,qtot) 0.131D-01 0.211D-01 0.274D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36927 DISTAN 0.0015213 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0068962 :REDuction and DMIX in Broyd: 1.0467 0.2000 :INFO : Dynamic rescale 0.649D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9397 Expected 0.0241 Next 0.0495 All 0.9409 :INFO : Bounds 0.626D-01 0.200D+00 0.202D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 6.490 RED 0.940 PRED 0.024 NEXT 0.050 :INFO : DMIXM and Projections 0.626D-01 0.495D-01 :DIRP : |BROYD|= 0.157D-01 |PRATT|= 0.385D-02 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.732D-01 |PRATT|= 0.259D-01 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3584302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3018255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0189594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.296684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.557 0.000 0.000 -61.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.557000000 partial forces ------- FeTe.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41171E+00 :EFG001: EFG = -0.13358 *10**21 V / m**2 V20 TOT/SRF= -0.11568 0.01320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06679 0.00000 0.00000 0.06679 0.00000 0.00000 0.00000 0.06679 0.00000 0.00000 0.06679 0.00000 0.00000 0.00000 -0.13358 0.00000 0.00000 -0.13358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10221E+00 :EFG002: EFG = -8.96631 *10**21 V / m**2 V20 TOT/SRF= -7.76505 0.01200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.48315 0.00000 0.00000 4.48315 0.00000 0.00000 0.00000 4.48315 0.00000 0.00000 4.48315 0.00000 0.00000 0.00000 -8.96631 0.00000 0.00000 -8.96631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 709.539 0.000 0.000 709.539 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392611E-03 :DEN : DENSITY INTEGRALS = -12810.225868 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46981 0.63419 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20056 -0.46981 -0.73074 v5,v5c,v5x 0.12254 0.63419 -0.51165 :VZERY:v0,v0c,v0x -0.68423 0.00000 -0.68423 v5,v5c,v5x -0.68423 0.00000 -0.68423 :VZERX:v0,v0c,v0x 0.00865 0.70894 -0.70030 v5,v5c,v5x 0.00865 0.70894 -0.70030 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4935893 -3.4935893 -3.4862545 -3.4862270 -3.4862270 :EIG00006: -3.4846165 -2.2632726 -2.2632490 -2.2620860 -2.2619977 :EIG00011: -2.2616375 -2.2616375 -2.2613933 -2.2613933 -2.2602935 :EIG00016: -2.2602513 -0.4906556 -0.3882198 0.0087573 0.1697082 :EIG00021: 0.2051760 0.2051760 0.2318414 0.2865704 0.2865704 :EIG00026: 0.3077530 0.3424655 0.4028153 0.4078588 0.4078588 :EIG00031: 0.4474956 0.4582160 0.5989585 0.5989585 0.6913132 :EIG00036: 0.8009785 0.8024110 0.8640688 0.8640688 0.8691243 :EIG00041: 1.1365160 1.1490720 1.1577782 1.3396581 1.3396581 :EIG00046: 1.3679425 1.4038008 1.4316842 1.4316842 1.4603344 :EIG00051: 1.5474027 1.5474027 1.6394726 1.6981802 1.7040025 :EIG00056: 1.7040025 1.7106559 1.7322545 1.7626163 1.8665426 :EIG00061: 1.9290885 1.9290885 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159781 0.218703 2.00000000 :BAN00023: 23 0.190361 0.245219 2.00000000 :BAN00024: 24 0.216244 0.306843 2.00000000 :BAN00025: 25 0.254226 0.309103 2.00000000 :BAN00026: 26 0.263738 0.345629 2.00000000 :BAN00027: 27 0.286336 0.350512 2.00000000 :BAN00028: 28 0.296059 0.402824 1.98565314 :BAN00029: 29 0.342912 0.412984 1.82407973 :BAN00030: 30 0.344287 0.428170 1.78965980 :BAN00031: 31 0.375928 0.485206 0.25355625 :BAN00032: 32 0.376418 0.496665 0.14705108 :BAN00033: 33 0.445664 0.598959 0.00000000 :BAN00034: 34 0.445751 0.598959 0.00000000 :BAN00035: 35 0.683939 0.860101 0.00000000 :BAN00036: 36 0.686064 0.879983 0.00000000 :BAN00037: 37 0.706779 0.919636 0.00000000 Energy to separate low and high energystates: -0.04124 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89168 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.302802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4392 6.5029 6.3189 0.0325 2.1610 4.3419 0.0000 1.3480 1.2071 1.3083 2.4556 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4429 6.0602 -3.4538 0.0565 -0.4627 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3618 0.1343 0.4427 0.1927 6.2624 0.3231 0.0262 0.2389 :VZZ001: EFG INSIDE SPHERE 1 = -0.212991 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.019837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2784 1.7480 9.9754 0.0155 0.6037 1.1443 0.0000 1.9954 1.9932 1.9942 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1583 -0.3988 0.0134 -0.4476 9.9224 -2.2617 0.0002 -2.1136 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1201 0.1584 1.7345 0.1868 0.0530 0.2769 0.0153 0.3146 :VZZ002: EFG INSIDE SPHERE 2 = -8.931568 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.429645818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 72.9259502054 = 25.5757639891 sum_i Sigma_oo(i)*n(i)/2= 78.2124330158 *n/2= 78.2120311074 :EORB -0.777039628582 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.382306679 Ry :2S 001: 2S -59.303351576 Ry :2PP001: 2P* -51.005781226 Ry :2P 001: 2P -50.088342342 Ry :3S 001: 3S -5.981066207 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 773.771 0.000 0.000 -773.771 :1S 002: 1S -2322.274740622 Ry :2S 002: 2S -355.330764870 Ry :2PP002: 2P* -332.855955630 Ry :2P 002: 2P -312.681002736 Ry :3S 002: 3S -70.074691980 Ry :3PP002: 3P* -60.836847099 Ry :3P 002: 3P -57.076525628 Ry :3DD002: 3D* -40.788428179 Ry :3D 002: 3D -40.002140977 Ry :4S 002: 4S -11.273763817 Ry :4PP002: 4P* -8.099985207 Ry :4P 002: 4P -7.386532894 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.681938 0.000000 14882.940165 14888.622103 :RTO002: 2 114.903075 0.000000 226135.450360 226250.353435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3546521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3022753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0175090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3584302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3018255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0189594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012537 :DIS : CHARGE DISTANCE ( 0.0012537 for atom 2 spin 1) 0.0012035 :BIG check (qbig,qrms,qtot) 0.418D-03 0.852D-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 7.37063 DISTAN 0.0002437 :CHARG: CLM CHARGE TOTAL 4.78523 DISTAN 0.0003070 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.575D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.1176 Expected 0.0495 Next 0.8661 All 0.0489 :INFO : Bounds 0.125D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 5.753 RED 0.118 PRED 0.050 NEXT 0.866 :INFO : DMIXM and Projections 0.115D+00 0.866D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.101D-02 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.233D-02 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3586395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3019169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0187634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.301919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 64.232 0.000 0.000 -64.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -64.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -64.232000000 partial forces ------- FeTe.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41173E+00 :EFG001: EFG = -0.14044 *10**21 V / m**2 V20 TOT/SRF= -0.12162 0.01323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07022 0.00000 0.00000 0.07022 0.00000 0.00000 0.00000 0.07022 0.00000 0.00000 0.07022 0.00000 0.00000 0.00000 -0.14044 0.00000 0.00000 -0.14044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10217E+00 :EFG002: EFG = -8.95635 *10**21 V / m**2 V20 TOT/SRF= -7.75643 0.01201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.47818 0.00000 0.00000 4.47818 0.00000 0.00000 0.00000 4.47818 0.00000 0.00000 4.47818 0.00000 0.00000 0.00000 -8.95635 0.00000 0.00000 -8.95635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 713.895 0.000 0.000 713.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392746E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392746E-03 :DEN : DENSITY INTEGRALS = -12810.212238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46978 0.63421 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20054 -0.46978 -0.73076 v5,v5c,v5x 0.12255 0.63421 -0.51166 :VZERY:v0,v0c,v0x -0.68424 0.00000 -0.68424 v5,v5c,v5x -0.68424 0.00000 -0.68424 :VZERX:v0,v0c,v0x 0.00864 0.70895 -0.70031 v5,v5c,v5x 0.00864 0.70895 -0.70031 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4936100 -3.4936100 -3.4862555 -3.4862481 -3.4862481 :EIG00006: -3.4846176 -2.2633799 -2.2633562 -2.2621931 -2.2621048 :EIG00011: -2.2617465 -2.2617465 -2.2615023 -2.2615023 -2.2604029 :EIG00016: -2.2603607 -0.4906912 -0.3882665 0.0087532 0.1697008 :EIG00021: 0.2051677 0.2051677 0.2318407 0.2865504 0.2865504 :EIG00026: 0.3077564 0.3424700 0.4028015 0.4078532 0.4078532 :EIG00031: 0.4474832 0.4582027 0.5989289 0.5989289 0.6912985 :EIG00036: 0.8009619 0.8024073 0.8640711 0.8640711 0.8691188 :EIG00041: 1.1365116 1.1490748 1.1577795 1.3396587 1.3396587 :EIG00046: 1.3679181 1.4037789 1.4316645 1.4316645 1.4603132 :EIG00051: 1.5473854 1.5473854 1.6394920 1.6981707 1.7039941 :EIG00056: 1.7039941 1.7106473 1.7322345 1.7626212 1.8665373 :EIG00061: 1.9290870 1.9290870 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159760 0.218682 2.00000000 :BAN00023: 23 0.190353 0.245203 2.00000000 :BAN00024: 24 0.216228 0.306827 2.00000000 :BAN00025: 25 0.254204 0.309102 2.00000000 :BAN00026: 26 0.263741 0.345625 2.00000000 :BAN00027: 27 0.286334 0.350514 2.00000000 :BAN00028: 28 0.296063 0.402810 1.98565060 :BAN00029: 29 0.342911 0.412977 1.82406534 :BAN00030: 30 0.344284 0.428161 1.78971071 :BAN00031: 31 0.375927 0.485192 0.25352579 :BAN00032: 32 0.376417 0.496649 0.14704757 :BAN00033: 33 0.445658 0.598929 0.00000000 :BAN00034: 34 0.445745 0.598929 0.00000000 :BAN00035: 35 0.683933 0.860091 0.00000000 :BAN00036: 36 0.686061 0.879974 0.00000000 :BAN00037: 37 0.706777 0.919630 0.00000000 Energy to separate low and high energystates: -0.04125 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89168 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46193 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4406 6.5078 6.2654 0.0328 2.1626 4.3452 0.0000 1.3455 1.1880 1.3022 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4429 6.0602 -3.4539 0.0565 -0.4628 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3633 0.1350 0.4476 0.1930 6.2089 0.3240 0.0265 0.2392 :VZZ001: EFG INSIDE SPHERE 1 = -0.462970 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.040117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2786 1.7672 9.9761 0.0156 0.6095 1.1577 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1583 -0.3988 0.0134 -0.4477 9.9224 -2.2618 0.0002 -2.1138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1203 0.1586 1.7538 0.1870 0.0537 0.2787 0.0154 0.3148 :VZZ002: EFG INSIDE SPHERE 2 = -8.631575 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.423405600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.382610002 Ry :2S 001: 2S -59.303527572 Ry :2PP001: 2P* -51.005974770 Ry :2P 001: 2P -50.088534307 Ry :3S 001: 3S -5.981083955 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 777.111 0.000 0.000 -777.111 :1S 002: 1S -2322.274778757 Ry :2S 002: 2S -355.330826477 Ry :2PP002: 2P* -332.856011973 Ry :2P 002: 2P -312.681060614 Ry :3S 002: 3S -70.074797188 Ry :3PP002: 3P* -60.836950557 Ry :3P 002: 3P -57.076630510 Ry :3DD002: 3D* -40.788528246 Ry :3D 002: 3D -40.002241606 Ry :4S 002: 4S -11.273880589 Ry :4PP002: 4P* -8.100100669 Ry :4P 002: 4P -7.386647581 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.704508 0.000000 14882.943958 14888.648466 :RTO002: 2 114.934161 0.000000 226135.447452 226250.381614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4078114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2554157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0377892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3586395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3019169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0187634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0420090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0177617 :DIS : CHARGE DISTANCE ( 0.0420090 for atom 1 spin 1) 0.0298853 :BIG check (qbig,qrms,qtot) 0.140D-01 0.228D-01 0.299D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37034 DISTAN 0.0017278 :CHARG: CLM CHARGE TOTAL 4.78523 DISTAN 0.0074718 :REDuction and DMIX in Broyd: 1.0420 0.2000 :INFO : Dynamic rescale 0.576D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 17.9240 Expected 0.8661 Next 0.0364 All 22.1577 :INFO : Bounds 0.577D-01 0.200D+00 0.275D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 5.755 RED 17.924 PRED 0.866 NEXT 0.036 :INFO : DMIXM and Projections 0.577D-01 0.364D-01 :DIRP : |BROYD|= 0.361D-02 |PRATT|= 0.357D-02 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.189D-01 |PRATT|= 0.258D-01 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3561734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3034118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0185015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.292454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 63.216 0.000 0.000 -63.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -63.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -63.216000000 partial forces ------- FeTe.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41189E+00 :EFG001: EFG = -0.12420 *10**21 V / m**2 V20 TOT/SRF= -0.10756 0.01338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06210 0.00000 0.00000 0.06210 0.00000 0.00000 0.00000 0.06210 0.00000 0.00000 0.06210 0.00000 0.00000 0.00000 -0.12420 0.00000 0.00000 -0.12420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10196E+00 :EFG002: EFG = -8.99840 *10**21 V / m**2 V20 TOT/SRF= -7.79284 0.01189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.49920 0.00000 0.00000 4.49920 0.00000 0.00000 0.00000 4.49920 0.00000 0.00000 4.49920 0.00000 0.00000 0.00000 -8.99840 0.00000 0.00000 -8.99840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.609 0.000 0.000 702.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390179E-03 :DEN : DENSITY INTEGRALS = -12810.272205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46882 0.63387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.19945 -0.46882 -0.73064 v5,v5c,v5x 0.12219 0.63387 -0.51169 :VZERY:v0,v0c,v0x -0.68418 0.00000 -0.68418 v5,v5c,v5x -0.68418 0.00000 -0.68418 :VZERX:v0,v0c,v0x 0.00851 0.70879 -0.70027 v5,v5c,v5x 0.00851 0.70879 -0.70027 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3100 E(BOTTOM)= 0.100 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920106 -3.4920106 -3.4847370 -3.4846375 -3.4846375 :EIG00006: -3.4830963 -2.2635813 -2.2635573 -2.2623968 -2.2623083 :EIG00011: -2.2619374 -2.2619374 -2.2616922 -2.2616922 -2.2605933 :EIG00016: -2.2605509 -0.4907456 -0.3883385 0.0088903 0.1705070 :EIG00021: 0.2059601 0.2059601 0.2331022 0.2869429 0.2869429 :EIG00026: 0.3087725 0.3436226 0.4042573 0.4087721 0.4087721 :EIG00031: 0.4489843 0.4582368 0.5992808 0.5992808 0.6913803 :EIG00036: 0.8012733 0.8026390 0.8642426 0.8642426 0.8691859 :EIG00041: 1.1365439 1.1490941 1.1578652 1.3397866 1.3397866 :EIG00046: 1.3677480 1.4035927 1.4315293 1.4315293 1.4602790 :EIG00051: 1.5472866 1.5472866 1.6394429 1.6981750 1.7038815 :EIG00056: 1.7038815 1.7106681 1.7319633 1.7625855 1.8664791 :EIG00061: 1.9289143 1.9289143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159709 0.218921 2.00000000 :BAN00023: 23 0.190934 0.246081 2.00000000 :BAN00024: 24 0.216505 0.307464 2.00000000 :BAN00025: 25 0.254329 0.310365 2.00000000 :BAN00026: 26 0.264858 0.346342 2.00000000 :BAN00027: 27 0.287329 0.351750 2.00000000 :BAN00028: 28 0.297037 0.404266 1.98636277 :BAN00029: 29 0.344217 0.413843 1.82274003 :BAN00030: 30 0.345611 0.428904 1.78685827 :BAN00031: 31 0.377288 0.485851 0.25562465 :BAN00032: 32 0.377775 0.497222 0.14841488 :BAN00033: 33 0.446748 0.599281 0.00000000 :BAN00034: 34 0.446885 0.599281 0.00000000 :BAN00035: 35 0.684106 0.860200 0.00000000 :BAN00036: 36 0.686347 0.880074 0.00000000 :BAN00037: 37 0.707125 0.919838 0.00000000 Energy to separate low and high energystates: -0.04111 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89290 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.247608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4404 6.5080 6.2571 0.0328 2.1626 4.3453 0.0000 1.3442 1.1862 1.3009 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0773 -0.4430 6.0601 -3.4523 0.0564 -0.4631 0.0063 -0.7450 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1354 0.4479 0.1935 6.2007 0.3252 0.0265 0.2399 :VZZ001: EFG INSIDE SPHERE 1 = -0.463123 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.043826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7707 9.9763 0.0156 0.6105 1.1602 0.0000 1.9957 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1587 -0.3989 0.0134 -0.4479 9.9224 -2.2620 0.0002 -2.1144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1200 0.1590 1.7574 0.1874 0.0538 0.2798 0.0154 0.3158 :VZZ002: EFG INSIDE SPHERE 2 = -8.559362 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.390585070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.381509668 Ry :2S 001: 2S -59.301959769 Ry :2PP001: 2P* -51.004462009 Ry :2P 001: 2P -50.087016738 Ry :3S 001: 3S -5.979459367 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 768.141 0.000 0.000 -768.141 :1S 002: 1S -2322.274757196 Ry :2S 002: 2S -355.330848952 Ry :2PP002: 2P* -332.856024884 Ry :2P 002: 2P -312.681076357 Ry :3S 002: 3S -70.074906340 Ry :3PP002: 3P* -60.837056131 Ry :3P 002: 3P -57.076739469 Ry :3DD002: 3D* -40.788626871 Ry :3D 002: 3D -40.002341471 Ry :4S 002: 4S -11.274063938 Ry :4PP002: 4P* -8.100286989 Ry :4P 002: 4P -7.386836543 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.701038 0.000000 14882.944780 14888.645818 :RTO002: 2 114.943580 0.000000 226135.437180 226250.380760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4170630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2470805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0414982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3561734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3034118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0185015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0511409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0215128 :DIS : CHARGE DISTANCE ( 0.0511409 for atom 1 spin 1) 0.0363268 :BIG check (qbig,qrms,qtot) 0.170D-01 0.277D-01 0.363D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37016 DISTAN 0.0020795 :CHARG: CLM CHARGE TOTAL 4.78523 DISTAN 0.0090934 :REDuction and DMIX in Broyd: 1.0299 0.2000 :INFO : Dynamic rescale 0.576D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.2103 Expected 0.0364 Next 0.0211 All 1.2168 :INFO : Bounds 0.474D-01 0.200D+00 0.474D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 5.755 RED 1.210 PRED 0.036 NEXT 0.021 :INFO : DMIXM and Projections 0.474D-01 0.211D-01 :DIRP : |BROYD|= 0.465D-02 |PRATT|= 0.353D-02 ANGLE= 92.2 DEGREES :DIRB : |BROYD|= 0.238D-01 |PRATT|= 0.258D-01 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3581472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3024616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0184648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.291127 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 65.532 0.000 0.000 -65.532 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -65.532 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -65.532000000 partial forces ------- FeTe.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41173E+00 :EFG001: EFG = -0.18801 *10**21 V / m**2 V20 TOT/SRF= -0.16282 0.01314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09401 0.00000 0.00000 0.09401 0.00000 0.00000 0.00000 0.09401 0.00000 0.00000 0.09401 0.00000 0.00000 0.00000 -0.18801 0.00000 0.00000 -0.18801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10206E+00 :EFG002: EFG = -8.97142 *10**21 V / m**2 V20 TOT/SRF= -7.76948 0.01201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.48571 0.00000 0.00000 4.48571 0.00000 0.00000 0.00000 4.48571 0.00000 0.00000 4.48571 0.00000 0.00000 0.00000 -8.97142 0.00000 0.00000 -8.97142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 732.442 0.000 0.000 732.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393112E-03 :DEN : DENSITY INTEGRALS = -12810.214655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46970 0.63421 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20038 -0.46970 -0.73069 v5,v5c,v5x 0.12254 0.63421 -0.51168 :VZERY:v0,v0c,v0x -0.68423 0.00000 -0.68423 v5,v5c,v5x -0.68423 0.00000 -0.68423 :VZERX:v0,v0c,v0x 0.00862 0.70889 -0.70027 v5,v5c,v5x 0.00862 0.70889 -0.70027 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4931808 -3.4931808 -3.4858147 -3.4858147 -3.4856512 :EIG00006: -3.4840120 -2.2636039 -2.2635803 -2.2624193 -2.2623308 :EIG00011: -2.2619675 -2.2619675 -2.2617235 -2.2617235 -2.2606252 :EIG00016: -2.2605830 -0.4907835 -0.3883774 0.0087513 0.1698340 :EIG00021: 0.2053791 0.2053791 0.2321107 0.2866251 0.2866251 :EIG00026: 0.3081071 0.3428621 0.4031353 0.4081415 0.4081415 :EIG00031: 0.4478510 0.4582048 0.5990367 0.5990367 0.6912310 :EIG00036: 0.8010015 0.8024996 0.8640634 0.8640634 0.8691172 :EIG00041: 1.1365604 1.1491021 1.1578017 1.3396439 1.3396439 :EIG00046: 1.3678614 1.4037702 1.4316323 1.4316323 1.4602594 :EIG00051: 1.5473851 1.5473851 1.6394327 1.6981581 1.7039721 :EIG00056: 1.7039721 1.7106355 1.7322811 1.7625340 1.8665212 :EIG00061: 1.9291358 1.9291358 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159725 0.218708 2.00000000 :BAN00023: 23 0.190501 0.245272 2.00000000 :BAN00024: 24 0.216296 0.306978 2.00000000 :BAN00025: 25 0.254197 0.309422 2.00000000 :BAN00026: 26 0.264048 0.345852 2.00000000 :BAN00027: 27 0.286600 0.350918 2.00000000 :BAN00028: 28 0.296347 0.403144 1.98579547 :BAN00029: 29 0.343279 0.413244 1.82372964 :BAN00030: 30 0.344630 0.428372 1.78955475 :BAN00031: 31 0.376362 0.485386 0.25349419 :BAN00032: 32 0.376851 0.496818 0.14741783 :BAN00033: 33 0.446007 0.599037 0.00000000 :BAN00034: 34 0.446107 0.599037 0.00000000 :BAN00035: 35 0.683953 0.860113 0.00000000 :BAN00036: 36 0.686155 0.879996 0.00000000 :BAN00037: 37 0.706856 0.919654 0.00000000 Energy to separate low and high energystates: -0.04125 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89200 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.253323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4406 6.5079 6.2626 0.0328 2.1626 4.3453 0.0000 1.3447 1.1880 1.3021 2.4279 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4430 6.0602 -3.4534 0.0565 -0.4629 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3633 0.1351 0.4477 0.1931 6.2062 0.3243 0.0265 0.2394 :VZZ001: EFG INSIDE SPHERE 1 = -0.411845 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.041395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7684 9.9762 0.0156 0.6098 1.1585 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1584 -0.3989 0.0134 -0.4478 9.9224 -2.2620 0.0002 -2.1151 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1203 0.1587 1.7549 0.1871 0.0538 0.2789 0.0154 0.3150 :VZZ002: EFG INSIDE SPHERE 2 = -8.605097 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.417887841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.381501055 Ry :2S 001: 2S -59.302658351 Ry :2PP001: 2P* -51.005075255 Ry :2P 001: 2P -50.087637497 Ry :3S 001: 3S -5.980573295 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 791.249 0.000 0.000 -791.249 :1S 002: 1S -2322.275219951 Ry :2S 002: 2S -355.331219210 Ry :2PP002: 2P* -332.856414606 Ry :2P 002: 2P -312.681460305 Ry :3S 002: 3S -70.075110540 Ry :3PP002: 3P* -60.837267195 Ry :3P 002: 3P -57.076944115 Ry :3DD002: 3D* -40.788850667 Ry :3D 002: 3D -40.002562912 Ry :4S 002: 4S -11.274124484 Ry :4PP002: 4P* -8.100340959 Ry :4P 002: 4P -7.386884798 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.704211 0.000000 14882.934841 14888.639052 :RTO002: 2 114.944693 0.000000 226135.457454 226250.402147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4104951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2527955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0390675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3581472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3024616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0184648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0449484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0191528 :DIS : CHARGE DISTANCE ( 0.0449484 for atom 1 spin 1) 0.0320506 :BIG check (qbig,qrms,qtot) 0.150D-01 0.244D-01 0.321D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37019 DISTAN 0.0018638 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0080526 :REDuction and DMIX in Broyd: 1.0379 0.2000 :INFO : Dynamic rescale 0.575D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.8909 Expected 0.0211 Next 0.0220 All 0.8857 :INFO : Bounds 0.536D-01 0.200D+00 0.455D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 5.746 RED 0.891 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.536D-01 0.220D-01 :DIRP : |BROYD|= 0.641D-03 |PRATT|= 0.357D-02 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.429D-02 |PRATT|= 0.258D-01 ANGLE= 93.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3579498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3025930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0184321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.292067 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 58.807 0.000 0.000 -58.807 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -58.807 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -58.807000000 partial forces ------- FeTe.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41177E+00 :EFG001: EFG = -0.18531 *10**21 V / m**2 V20 TOT/SRF= -0.16048 0.01318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09266 0.00000 0.00000 0.09266 0.00000 0.00000 0.00000 0.09266 0.00000 0.00000 0.09266 0.00000 0.00000 0.00000 -0.18531 0.00000 0.00000 -0.18531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10204E+00 :EFG002: EFG = -8.96975 *10**21 V / m**2 V20 TOT/SRF= -7.76803 0.01200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.48488 0.00000 0.00000 4.48488 0.00000 0.00000 0.00000 4.48488 0.00000 0.00000 4.48488 0.00000 0.00000 0.00000 -8.96975 0.00000 0.00000 -8.96975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 727.131 0.000 0.000 727.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392582E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392582E-03 :DEN : DENSITY INTEGRALS = -12810.217723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46956 0.63414 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20025 -0.46956 -0.73069 v5,v5c,v5x 0.12247 0.63414 -0.51168 :VZERY:v0,v0c,v0x -0.68423 0.00000 -0.68423 v5,v5c,v5x -0.68423 0.00000 -0.68423 :VZERX:v0,v0c,v0x 0.00860 0.70888 -0.70028 v5,v5c,v5x 0.00860 0.70888 -0.70028 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4930603 -3.4930603 -3.4856938 -3.4856938 -3.4855471 :EIG00006: -3.4839078 -2.2636175 -2.2635939 -2.2624328 -2.2623444 :EIG00011: -2.2619816 -2.2619816 -2.2617376 -2.2617376 -2.2606393 :EIG00016: -2.2605971 -0.4907801 -0.3883767 0.0087679 0.1699146 :EIG00021: 0.2054524 0.2054524 0.2322281 0.2866638 0.2866638 :EIG00026: 0.3081874 0.3429565 0.4032580 0.4082146 0.4082146 :EIG00031: 0.4479742 0.4581989 0.5990587 0.5990587 0.6912566 :EIG00036: 0.8010408 0.8025214 0.8640893 0.8640893 0.8691325 :EIG00041: 1.1365744 1.1491063 1.1578095 1.3396715 1.3396715 :EIG00046: 1.3678356 1.4037547 1.4316198 1.4316198 1.4602659 :EIG00051: 1.5473913 1.5473913 1.6394424 1.6981586 1.7039710 :EIG00056: 1.7039710 1.7106695 1.7322940 1.7625617 1.8665373 :EIG00061: 1.9291465 1.9291465 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159718 0.218734 2.00000000 :BAN00023: 23 0.190555 0.245318 2.00000000 :BAN00024: 24 0.216315 0.307038 2.00000000 :BAN00025: 25 0.254211 0.309533 2.00000000 :BAN00026: 26 0.264146 0.345907 2.00000000 :BAN00027: 27 0.286686 0.351019 2.00000000 :BAN00028: 28 0.296443 0.403267 1.98586099 :BAN00029: 29 0.343390 0.413314 1.82360253 :BAN00030: 30 0.344745 0.428437 1.78928392 :BAN00031: 31 0.376471 0.485436 0.25372802 :BAN00032: 32 0.376960 0.496860 0.14752454 :BAN00033: 33 0.446088 0.599059 0.00000000 :BAN00034: 34 0.446193 0.599059 0.00000000 :BAN00035: 35 0.683972 0.860124 0.00000000 :BAN00036: 36 0.686178 0.880006 0.00000000 :BAN00037: 37 0.706888 0.919687 0.00000000 Energy to separate low and high energystates: -0.04123 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89210 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.252597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4406 6.5079 6.2620 0.0328 2.1626 4.3453 0.0000 1.3447 1.1878 1.3020 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0773 -0.4430 6.0601 -3.4533 0.0565 -0.4630 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1351 0.4477 0.1931 6.2055 0.3244 0.0265 0.2395 :VZZ001: EFG INSIDE SPHERE 1 = -0.414688 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.041733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7687 9.9762 0.0156 0.6099 1.1588 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1585 -0.3989 0.0134 -0.4478 9.9224 -2.2620 0.0002 -2.1150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1203 0.1587 1.7553 0.1871 0.0538 0.2790 0.0154 0.3151 :VZZ002: EFG INSIDE SPHERE 2 = -8.599831 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.415171855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.381707591 Ry :2S 001: 2S -59.302697421 Ry :2PP001: 2P* -51.005135801 Ry :2P 001: 2P -50.087696134 Ry :3S 001: 3S -5.980457821 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 787.223 0.000 0.000 -787.223 :1S 002: 1S -2322.275147120 Ry :2S 002: 2S -355.331166102 Ry :2PP002: 2P* -332.856357247 Ry :2P 002: 2P -312.681404201 Ry :3S 002: 3S -70.075093936 Ry :3PP002: 3P* -60.837249088 Ry :3P 002: 3P -57.076927377 Ry :3DD002: 3D* -40.788829717 Ry :3D 002: 3D -40.002542471 Ry :4S 002: 4S -11.274134545 Ry :4PP002: 4P* -8.100351846 Ry :4P 002: 4P -7.386896480 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.703526 0.000000 14882.938551 14888.642077 :RTO002: 2 114.945031 0.000000 226135.453491 226250.398522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4112704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2520700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0394053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3579498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3025930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0184321 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0456138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0195056 :DIS : CHARGE DISTANCE ( 0.0456138 for atom 1 spin 1) 0.0325597 :BIG check (qbig,qrms,qtot) 0.152D-01 0.248D-01 0.326D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37013 DISTAN 0.0018955 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0081542 :REDuction and DMIX in Broyd: 1.0370 0.2000 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0148 Expected 0.0220 Next 0.0142 All 1.0127 :INFO : Bounds 0.529D-01 0.200D+00 0.703D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 5.734 RED 1.015 PRED 0.022 NEXT 0.014 :INFO : DMIXM and Projections 0.529D-01 0.142D-01 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.358D-02 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.258D-01 ANGLE= 83.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3582033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3026679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.291960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 60.092 0.000 0.000 -60.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -60.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -60.092000000 partial forces ------- FeTe.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41188E+00 :EFG001: EFG = -0.19658 *10**21 V / m**2 V20 TOT/SRF= -0.17025 0.01328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09829 0.00000 0.00000 0.09829 0.00000 0.00000 0.00000 0.09829 0.00000 0.00000 0.09829 0.00000 0.00000 0.00000 -0.19658 0.00000 0.00000 -0.19658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10200E+00 :EFG002: EFG = -8.94397 *10**21 V / m**2 V20 TOT/SRF= -7.74571 0.01204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.47199 0.00000 0.00000 4.47199 0.00000 0.00000 0.00000 4.47199 0.00000 0.00000 4.47199 0.00000 0.00000 0.00000 -8.94397 0.00000 0.00000 -8.94397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 720.361 0.000 0.000 720.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390782E-03 :DEN : DENSITY INTEGRALS = -12810.198911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46939 0.63404 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20014 -0.46939 -0.73075 v5,v5c,v5x 0.12237 0.63404 -0.51168 :VZERY:v0,v0c,v0x -0.68423 0.00000 -0.68423 v5,v5c,v5x -0.68423 0.00000 -0.68423 :VZERX:v0,v0c,v0x 0.00858 0.70890 -0.70032 v5,v5c,v5x 0.00858 0.70890 -0.70032 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4930761 -3.4930761 -3.4857109 -3.4857109 -3.4855542 :EIG00006: -3.4839152 -2.2637141 -2.2636904 -2.2625284 -2.2624400 :EIG00011: -2.2620838 -2.2620838 -2.2618399 -2.2618399 -2.2607423 :EIG00016: -2.2607001 -0.4907882 -0.3883967 0.0087865 0.1699628 :EIG00021: 0.2054890 0.2054890 0.2322884 0.2866759 0.2866759 :EIG00026: 0.3082150 0.3429964 0.4032799 0.4082290 0.4082290 :EIG00031: 0.4479906 0.4581693 0.5990235 0.5990235 0.6912986 :EIG00036: 0.8010563 0.8025309 0.8641293 0.8641293 0.8691629 :EIG00041: 1.1365782 1.1491065 1.1578197 1.3397228 1.3397228 :EIG00046: 1.3677841 1.4037085 1.4315882 1.4315882 1.4602730 :EIG00051: 1.5473769 1.5473769 1.6395015 1.6981586 1.7039703 :EIG00056: 1.7039703 1.7107158 1.7322694 1.7626367 1.8665596 :EIG00061: 1.9291474 1.9291474 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159698 0.218743 2.00000000 :BAN00023: 23 0.190583 0.245344 2.00000000 :BAN00024: 24 0.216302 0.307064 2.00000000 :BAN00025: 25 0.254209 0.309579 2.00000000 :BAN00026: 26 0.264195 0.345917 2.00000000 :BAN00027: 27 0.286718 0.351057 2.00000000 :BAN00028: 28 0.296498 0.403289 1.98588373 :BAN00029: 29 0.343433 0.413329 1.82352465 :BAN00030: 30 0.344786 0.428458 1.78922018 :BAN00031: 31 0.376498 0.485430 0.25384498 :BAN00032: 32 0.376987 0.496850 0.14752646 :BAN00033: 33 0.446090 0.599024 0.00000000 :BAN00034: 34 0.446196 0.599024 0.00000000 :BAN00035: 35 0.683985 0.860120 0.00000000 :BAN00036: 36 0.686179 0.880004 0.00000000 :BAN00037: 37 0.706902 0.919722 0.00000000 Energy to separate low and high energystates: -0.04121 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89212 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.252211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4405 6.5078 6.2618 0.0328 2.1626 4.3452 0.0000 1.3446 1.1877 1.3020 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0773 -0.4430 6.0601 -3.4533 0.0564 -0.4630 0.0063 -0.7450 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1352 0.4476 0.1932 6.2054 0.3245 0.0265 0.2395 :VZZ001: EFG INSIDE SPHERE 1 = -0.411927 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.042060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7690 9.9762 0.0156 0.6100 1.1590 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1586 -0.3990 0.0134 -0.4479 9.9224 -2.2621 0.0002 -2.1148 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1202 0.1588 1.7556 0.1872 0.0538 0.2791 0.0154 0.3152 :VZZ002: EFG INSIDE SPHERE 2 = -8.598470 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.416738237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.382788229 Ry :2S 001: 2S -59.303270554 Ry :2PP001: 2P* -51.005775606 Ry :2P 001: 2P -50.088330001 Ry :3S 001: 3S -5.980482111 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 782.335 0.000 0.000 -782.335 :1S 002: 1S -2322.275072413 Ry :2S 002: 2S -355.331139121 Ry :2PP002: 2P* -332.856319741 Ry :2P 002: 2P -312.681369779 Ry :3S 002: 3S -70.075155494 Ry :3PP002: 3P* -60.837307040 Ry :3P 002: 3P -57.076988424 Ry :3DD002: 3D* -40.788880773 Ry :3D 002: 3D -40.002594712 Ry :4S 002: 4S -11.274238974 Ry :4PP002: 4P* -8.100455823 Ry :4P 002: 4P -7.387000545 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.701942 0.000000 14882.952028 14888.653970 :RTO002: 2 114.947894 0.000000 226135.445749 226250.393642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4113882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2516840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0397325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3582033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3026679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0456650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0199347 :DIS : CHARGE DISTANCE ( 0.0456650 for atom 1 spin 1) 0.0327999 :BIG check (qbig,qrms,qtot) 0.152D-01 0.249D-01 0.328D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36972 DISTAN 0.0019309 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0081080 :REDuction and DMIX in Broyd: 1.0365 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0066 Expected 0.0142 Next 0.0154 All 0.9948 :INFO : Bounds 0.532D-01 0.200D+00 0.648D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 5.721 RED 1.007 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.532D-01 0.154D-01 :DIRP : |BROYD|= 0.254D-02 |PRATT|= 0.365D-02 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.145D-01 |PRATT|= 0.258D-01 ANGLE= 81.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3594452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3020050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.291893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 61.974 0.000 0.000 -61.974 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -61.974 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -61.974000000 partial forces ------- FeTe.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41179E+00 :EFG001: EFG = -0.20526 *10**21 V / m**2 V20 TOT/SRF= -0.17776 0.01327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10263 0.00000 0.00000 0.10263 0.00000 0.00000 0.00000 0.10263 0.00000 0.00000 0.10263 0.00000 0.00000 0.00000 -0.20526 0.00000 0.00000 -0.20526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10208E+00 :EFG002: EFG = -8.93148 *10**21 V / m**2 V20 TOT/SRF= -7.73489 0.01205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.46574 0.00000 0.00000 4.46574 0.00000 0.00000 0.00000 4.46574 0.00000 0.00000 4.46574 0.00000 0.00000 0.00000 -8.93148 0.00000 0.00000 -8.93148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.396 0.000 0.000 738.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390451E-03 :DEN : DENSITY INTEGRALS = -12810.181701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46982 0.63425 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20064 -0.46982 -0.73081 v5,v5c,v5x 0.12259 0.63425 -0.51167 :VZERY:v0,v0c,v0x -0.68426 0.00000 -0.68426 v5,v5c,v5x -0.68426 0.00000 -0.68426 :VZERX:v0,v0c,v0x 0.00864 0.70898 -0.70033 v5,v5c,v5x 0.00864 0.70898 -0.70033 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4935291 -3.4935291 -3.4861662 -3.4861662 -3.4859901 :EIG00006: -3.4843517 -2.2637035 -2.2636799 -2.2625171 -2.2624285 :EIG00011: -2.2620726 -2.2620726 -2.2618286 -2.2618286 -2.2607303 :EIG00016: -2.2606881 -0.4907962 -0.3883998 0.0087416 0.1696952 :EIG00021: 0.2052169 0.2052169 0.2318841 0.2865324 0.2865324 :EIG00026: 0.3079014 0.3426302 0.4028398 0.4079478 0.4079478 :EIG00031: 0.4475478 0.4581831 0.5989222 0.5989222 0.6912304 :EIG00036: 0.8009303 0.8024499 0.8640597 0.8640597 0.8691112 :EIG00041: 1.1365338 1.1490998 1.1577950 1.3396509 1.3396509 :EIG00046: 1.3678699 1.4037536 1.4316269 1.4316269 1.4602585 :EIG00051: 1.5473534 1.5473534 1.6394975 1.6981544 1.7039813 :EIG00056: 1.7039813 1.7106141 1.7322193 1.7625803 1.8665201 :EIG00061: 1.9291159 1.9291159 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159714 0.218648 2.00000000 :BAN00023: 23 0.190387 0.245183 2.00000000 :BAN00024: 24 0.216224 0.306839 2.00000000 :BAN00025: 25 0.254158 0.309181 2.00000000 :BAN00026: 26 0.263840 0.345702 2.00000000 :BAN00027: 27 0.286408 0.350667 2.00000000 :BAN00028: 28 0.296155 0.402849 1.98565745 :BAN00029: 29 0.343024 0.413062 1.82396760 :BAN00030: 30 0.344371 0.428218 1.79007322 :BAN00031: 31 0.376078 0.485235 0.25317311 :BAN00032: 32 0.376568 0.496682 0.14712861 :BAN00033: 33 0.445776 0.598922 0.00000000 :BAN00034: 34 0.445867 0.598922 0.00000000 :BAN00035: 35 0.683924 0.860082 0.00000000 :BAN00036: 36 0.686095 0.879968 0.00000000 :BAN00037: 37 0.706793 0.919621 0.00000000 Energy to separate low and high energystates: -0.04126 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89175 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.254873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4406 6.5078 6.2643 0.0328 2.1626 4.3452 0.0000 1.3450 1.1883 1.3023 2.4287 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4430 6.0602 -3.4537 0.0565 -0.4629 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1350 0.4476 0.1930 6.2079 0.3241 0.0265 0.2392 :VZZ001: EFG INSIDE SPHERE 1 = -0.413434 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.040886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7679 9.9762 0.0156 0.6097 1.1582 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1584 -0.3990 0.0134 -0.4477 9.9224 -2.2621 0.0002 -2.1149 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1203 0.1586 1.7544 0.1870 0.0538 0.2787 0.0154 0.3148 :VZZ002: EFG INSIDE SPHERE 2 = -8.618221 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.427733347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.382262175 Ry :2S 001: 2S -59.303235465 Ry :2PP001: 2P* -51.005676698 Ry :2P 001: 2P -50.088236806 Ry :3S 001: 3S -5.980934482 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 796.441 0.000 0.000 -796.441 :1S 002: 1S -2322.275337784 Ry :2S 002: 2S -355.331343806 Ry :2PP002: 2P* -332.856537294 Ry :2P 002: 2P -312.681583520 Ry :3S 002: 3S -70.075250527 Ry :3PP002: 3P* -60.837406581 Ry :3P 002: 3P -57.077083811 Ry :3DD002: 3D* -40.788988743 Ry :3D 002: 3D -40.002701144 Ry :4S 002: 4S -11.274246264 Ry :4PP002: 4P* -8.100459416 Ry :4P 002: 4P -7.387000864 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.703936 0.000000 14882.940974 14888.644910 :RTO002: 2 114.947522 0.000000 226135.458479 226250.406001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4084134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2543459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0385581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3594452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3020050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0429651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0187241 :DIS : CHARGE DISTANCE ( 0.0429651 for atom 1 spin 1) 0.0308446 :BIG check (qbig,qrms,qtot) 0.143D-01 0.234D-01 0.308D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36974 DISTAN 0.0018177 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0076881 :REDuction and DMIX in Broyd: 1.0402 0.2000 :INFO : Dynamic rescale 0.571D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9448 Expected 0.0154 Next 0.0168 All 0.9481 :INFO : Bounds 0.561D-01 0.200D+00 0.594D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 5.707 RED 0.945 PRED 0.015 NEXT 0.017 :INFO : DMIXM and Projections 0.561D-01 0.168D-01 :DIRP : |BROYD|= 0.523D-03 |PRATT|= 0.362D-02 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.258D-01 ANGLE= 73.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3597126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3018889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.292291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 58.045 0.000 0.000 -58.045 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -58.045 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -58.045000000 partial forces ------- FeTe.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41177E+00 :EFG001: EFG = -0.20595 *10**21 V / m**2 V20 TOT/SRF= -0.17836 0.01328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10297 0.00000 0.00000 0.10297 0.00000 0.00000 0.00000 0.10297 0.00000 0.00000 0.10297 0.00000 0.00000 0.00000 -0.20595 0.00000 0.00000 -0.20595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10209E+00 :EFG002: EFG = -8.92425 *10**21 V / m**2 V20 TOT/SRF= -7.72863 0.01206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.46213 0.00000 0.00000 4.46213 0.00000 0.00000 0.00000 4.46213 0.00000 0.00000 4.46213 0.00000 0.00000 0.00000 -8.92425 0.00000 0.00000 -8.92425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.693 0.000 0.000 740.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389944E-03 :DEN : DENSITY INTEGRALS = -12810.175387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46988 0.63430 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20072 -0.46988 -0.73084 v5,v5c,v5x 0.12262 0.63430 -0.51167 :VZERY:v0,v0c,v0x -0.68426 0.00000 -0.68426 v5,v5c,v5x -0.68426 0.00000 -0.68426 :VZERX:v0,v0c,v0x 0.00865 0.70899 -0.70034 v5,v5c,v5x 0.00865 0.70899 -0.70034 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4936106 -3.4936106 -3.4862483 -3.4862483 -3.4860770 :EIG00006: -3.4844388 -2.2637129 -2.2636892 -2.2625261 -2.2624374 :EIG00011: -2.2620831 -2.2620831 -2.2618391 -2.2618391 -2.2607407 :EIG00016: -2.2606986 -0.4907979 -0.3884026 0.0087385 0.1696553 :EIG00021: 0.2051712 0.2051712 0.2318221 0.2865079 0.2865079 :EIG00026: 0.3078475 0.3425674 0.4027674 0.4078980 0.4078980 :EIG00031: 0.4474737 0.4581866 0.5989002 0.5989002 0.6912252 :EIG00036: 0.8009114 0.8024385 0.8640553 0.8640553 0.8691072 :EIG00041: 1.1365280 1.1491017 1.1577979 1.3396445 1.3396445 :EIG00046: 1.3678825 1.4037575 1.4316335 1.4316335 1.4602538 :EIG00051: 1.5473503 1.5473503 1.6395137 1.6981591 1.7039845 :EIG00056: 1.7039845 1.7106019 1.7322085 1.7625841 1.8665168 :EIG00061: 1.9291117 1.9291117 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159715 0.218632 2.00000000 :BAN00023: 23 0.190355 0.245158 2.00000000 :BAN00024: 24 0.216211 0.306801 2.00000000 :BAN00025: 25 0.254151 0.309117 2.00000000 :BAN00026: 26 0.263783 0.345666 2.00000000 :BAN00027: 27 0.286358 0.350600 2.00000000 :BAN00028: 28 0.296100 0.402776 1.98562054 :BAN00029: 29 0.342956 0.413014 1.82403982 :BAN00030: 30 0.344303 0.428176 1.79019320 :BAN00031: 31 0.376004 0.485200 0.25308689 :BAN00032: 32 0.376494 0.496652 0.14705955 :BAN00033: 33 0.445720 0.598900 0.00000000 :BAN00034: 34 0.445809 0.598900 0.00000000 :BAN00035: 35 0.683918 0.860078 0.00000000 :BAN00036: 36 0.686082 0.879965 0.00000000 :BAN00037: 37 0.706780 0.919609 0.00000000 Energy to separate low and high energystates: -0.04126 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89169 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46195 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.255317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4406 6.5078 6.2648 0.0328 2.1626 4.3452 0.0000 1.3451 1.1884 1.3024 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4430 6.0602 -3.4538 0.0565 -0.4629 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1350 0.4476 0.1930 6.2083 0.3240 0.0265 0.2392 :VZZ001: EFG INSIDE SPHERE 1 = -0.415894 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.040711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7677 9.9762 0.0156 0.6096 1.1580 0.0000 1.9956 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1584 -0.3990 0.0135 -0.4477 9.9224 -2.2621 0.0002 -2.1149 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1204 0.1586 1.7542 0.1870 0.0538 0.2787 0.0154 0.3148 :VZZ002: EFG INSIDE SPHERE 2 = -8.621507 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.429892336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.382409001 Ry :2S 001: 2S -59.303348382 Ry :2PP001: 2P* -51.005793743 Ry :2P 001: 2P -50.088353496 Ry :3S 001: 3S -5.981020054 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 798.251 0.000 0.000 -798.251 :1S 002: 1S -2322.275359764 Ry :2S 002: 2S -355.331366041 Ry :2PP002: 2P* -332.856559453 Ry :2P 002: 2P -312.681605697 Ry :3S 002: 3S -70.075272230 Ry :3PP002: 3P* -60.837428316 Ry :3P 002: 3P -57.077105452 Ry :3DD002: 3D* -40.789010553 Ry :3D 002: 3D -40.002722931 Ry :4S 002: 4S -11.274260438 Ry :4PP002: 4P* -8.100472794 Ry :4P 002: 4P -7.387013643 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.704089 0.000000 14882.941864 14888.645953 :RTO002: 2 114.948004 0.000000 226135.459103 226250.407107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4078740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2547898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0383840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3597126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3018889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0182549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0425159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0185519 :DIS : CHARGE DISTANCE ( 0.0425159 for atom 1 spin 1) 0.0305339 :BIG check (qbig,qrms,qtot) 0.142D-01 0.232D-01 0.305D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36966 DISTAN 0.0018001 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0076048 :REDuction and DMIX in Broyd: 1.0408 0.2000 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9898 Expected 0.0168 Next 0.0139 All 0.9892 :INFO : Bounds 0.567D-01 0.200D+00 0.719D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 5.691 RED 0.990 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.567D-01 0.139D-01 :DIRP : |BROYD|= 0.177D-02 |PRATT|= 0.361D-02 ANGLE= 108.1 DEGREES :DIRB : |BROYD|= 0.632D-02 |PRATT|= 0.258D-01 ANGLE= 141.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3584048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3026602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0181374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.292357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.558 0.000 0.000 -57.558 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -57.558 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -57.558000000 partial forces ------- FeTe.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41201E+00 :EFG001: EFG = -0.17818 *10**21 V / m**2 V20 TOT/SRF= -0.15431 0.01359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08909 0.00000 0.00000 0.08909 0.00000 0.00000 0.00000 0.08909 0.00000 0.00000 0.08909 0.00000 0.00000 0.00000 -0.17818 0.00000 0.00000 -0.17818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10196E+00 :EFG002: EFG = -8.96070 *10**21 V / m**2 V20 TOT/SRF= -7.76019 0.01191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.48035 0.00000 0.00000 4.48035 0.00000 0.00000 0.00000 4.48035 0.00000 0.00000 4.48035 0.00000 0.00000 0.00000 -8.96070 0.00000 0.00000 -8.96070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 730.760 0.000 0.000 730.760 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389168E-03 :DEN : DENSITY INTEGRALS = -12810.222188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46922 0.63395 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20003 -0.46922 -0.73081 v5,v5c,v5x 0.12230 0.63395 -0.51165 :VZERY:v0,v0c,v0x -0.68423 0.00000 -0.68423 v5,v5c,v5x -0.68423 0.00000 -0.68423 :VZERX:v0,v0c,v0x 0.00861 0.70892 -0.70031 v5,v5c,v5x 0.00861 0.70892 -0.70031 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.515 E(TOP)= -3.465 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926338 -3.4926338 -3.4852648 -3.4852648 -3.4852306 :EIG00006: -3.4835908 -2.2638142 -2.2637907 -2.2626281 -2.2625397 :EIG00011: -2.2621722 -2.2621722 -2.2619284 -2.2619284 -2.2608269 :EIG00016: -2.2607847 -0.4908167 -0.3884330 0.0088189 0.1701736 :EIG00021: 0.2056381 0.2056381 0.2326074 0.2867433 0.2867433 :EIG00026: 0.3084075 0.3432074 0.4036702 0.4084300 0.4084300 :EIG00031: 0.4484026 0.4581818 0.5991065 0.5991065 0.6912932 :EIG00036: 0.8011675 0.8025714 0.8641634 0.8641634 0.8691211 :EIG00041: 1.1366304 1.1491454 1.1578141 1.3397449 1.3397449 :EIG00046: 1.3677648 1.4037152 1.4315696 1.4315696 1.4602630 :EIG00051: 1.5474008 1.5474008 1.6394504 1.6981194 1.7039677 :EIG00056: 1.7039677 1.7107416 1.7323462 1.7626230 1.8665939 :EIG00061: 1.9292021 1.9292021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159669 0.218774 2.00000000 :BAN00023: 23 0.190696 0.245596 2.00000000 :BAN00024: 24 0.216358 0.307183 2.00000000 :BAN00025: 25 0.254223 0.309883 2.00000000 :BAN00026: 26 0.264443 0.346062 2.00000000 :BAN00027: 27 0.286944 0.351303 2.00000000 :BAN00028: 28 0.296734 0.403679 1.98608698 :BAN00029: 29 0.343732 0.413518 1.82316043 :BAN00030: 30 0.345104 0.428618 1.78818850 :BAN00031: 31 0.376790 0.485581 0.25467785 :BAN00032: 32 0.377278 0.496981 0.14788624 :BAN00033: 33 0.446348 0.599106 0.00000000 :BAN00034: 34 0.446468 0.599106 0.00000000 :BAN00035: 35 0.684014 0.860150 0.00000000 :BAN00036: 36 0.686254 0.880033 0.00000000 :BAN00037: 37 0.706987 0.919770 0.00000000 Energy to separate low and high energystates: -0.04118 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89242 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.250285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4405 6.5078 6.2598 0.0328 2.1626 4.3452 0.0000 1.3445 1.1870 1.3015 2.4269 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0773 -0.4431 6.0601 -3.4529 0.0564 -0.4631 0.0063 -0.7450 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3632 0.1352 0.4477 0.1933 6.2034 0.3247 0.0265 0.2396 :VZZ001: EFG INSIDE SPHERE 1 = -0.437719 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.042921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2788 1.7698 9.9762 0.0156 0.6103 1.1595 0.0000 1.9957 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1586 -0.3990 0.0134 -0.4479 9.9224 -2.2622 0.0002 -2.1148 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1201 0.1588 1.7564 0.1872 0.0538 0.2793 0.0154 0.3154 :VZZ002: EFG INSIDE SPHERE 2 = -8.579623 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.409908492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.380926857 Ry :2S 001: 2S -59.302027902 Ry :2PP001: 2P* -51.004449369 Ry :2P 001: 2P -50.087011291 Ry :3S 001: 3S -5.980056789 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 790.898 0.000 0.000 -790.898 :1S 002: 1S -2322.275393914 Ry :2S 002: 2S -355.331399812 Ry :2PP002: 2P* -332.856592970 Ry :2P 002: 2P -312.681639288 Ry :3S 002: 3S -70.075317311 Ry :3PP002: 3P* -60.837472891 Ry :3P 002: 3P -57.077150783 Ry :3DD002: 3D* -40.789053832 Ry :3D 002: 3D -40.002766445 Ry :4S 002: 4S -11.274341813 Ry :4PP002: 4P* -8.100556881 Ry :4P 002: 4P -7.387099867 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.701992 0.000000 14882.932829 14888.634821 :RTO002: 2 114.951397 0.000000 226135.456011 226250.407408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4135175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2497579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0405939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3584048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3026602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0181374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0475319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0207829 :DIS : CHARGE DISTANCE ( 0.0475319 for atom 1 spin 1) 0.0341574 :BIG check (qbig,qrms,qtot) 0.158D-01 0.259D-01 0.342D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36971 DISTAN 0.0020119 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0085553 :REDuction and DMIX in Broyd: 1.0340 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 1.1213 Expected 0.0139 Next 0.0149 All 1.1248 :INFO : Bounds 0.504D-01 0.200D+00 0.671D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 5.675 RED 1.121 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.504D-01 0.149D-01 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.358D-02 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.130D-01 |PRATT|= 0.258D-01 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3607934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3012110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0183923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.291611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 60.138 0.000 0.000 -60.138 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 -60.138 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 -60.138000000 partial forces ------- FeTe.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41177E+00 :EFG001: EFG = -0.22365 *10**21 V / m**2 V20 TOT/SRF= -0.19369 0.01321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11182 0.00000 0.00000 0.11182 0.00000 0.00000 0.00000 0.11182 0.00000 0.00000 0.11182 0.00000 0.00000 0.00000 -0.22365 0.00000 0.00000 -0.22365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10219E+00 :EFG002: EFG = -8.89177 *10**21 V / m**2 V20 TOT/SRF= -7.70050 0.01215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.44588 0.00000 0.00000 4.44588 0.00000 0.00000 0.00000 4.44588 0.00000 0.00000 4.44588 0.00000 0.00000 0.00000 -8.89177 0.00000 0.00000 -8.89177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 734.401 0.000 0.000 734.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447526E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390450E-03 :DEN : DENSITY INTEGRALS = -12810.142258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47025 0.63434 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20116 -0.47025 -0.73091 v5,v5c,v5x 0.12269 0.63434 -0.51165 :VZERY:v0,v0c,v0x -0.68428 0.00000 -0.68428 v5,v5c,v5x -0.68428 0.00000 -0.68428 :VZERX:v0,v0c,v0x 0.00870 0.70908 -0.70038 v5,v5c,v5x 0.00870 0.70908 -0.70038 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.515 E(TOP)= -3.470 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.090 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4944632 -3.4944632 -3.4870988 -3.4870988 -3.4868565 :EIG00006: -3.4852180 -2.2635762 -2.2635524 -2.2623882 -2.2622996 :EIG00011: -2.2619556 -2.2619556 -2.2617114 -2.2617114 -2.2606150 :EIG00016: -2.2605728 -0.4907443 -0.3883334 0.0086822 0.1692719 :EIG00021: 0.2048032 0.2048032 0.2312026 0.2863322 0.2863322 :EIG00026: 0.3073458 0.3420076 0.4020154 0.4074387 0.4074387 :EIG00031: 0.4466890 0.4581443 0.5986998 0.5986998 0.6912301 :EIG00036: 0.8007277 0.8023038 0.8639920 0.8639920 0.8691095 :EIG00041: 1.1364319 1.1490402 1.1577435 1.3396154 1.3396154 :EIG00046: 1.3679363 1.4037562 1.4316521 1.4316521 1.4603014 :EIG00051: 1.5472940 1.5472940 1.6395527 1.6981589 1.7039985 :EIG00056: 1.7039985 1.7105454 1.7320790 1.7626151 1.8664827 :EIG00061: 1.9290230 1.9290230 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159727 0.218534 2.00000000 :BAN00023: 23 0.190086 0.244972 2.00000000 :BAN00024: 24 0.216064 0.306508 2.00000000 :BAN00025: 25 0.254100 0.308491 2.00000000 :BAN00026: 26 0.263239 0.345302 2.00000000 :BAN00027: 27 0.285865 0.349995 2.00000000 :BAN00028: 28 0.295593 0.402024 1.98525281 :BAN00029: 29 0.342310 0.412584 1.82473692 :BAN00030: 30 0.343641 0.427817 1.79166966 :BAN00031: 31 0.375324 0.484856 0.25200326 :BAN00032: 32 0.375815 0.496351 0.14633597 :BAN00033: 33 0.445151 0.598700 0.00000000 :BAN00034: 34 0.445214 0.598700 0.00000000 :BAN00035: 35 0.683835 0.860000 0.00000000 :BAN00036: 36 0.685916 0.879890 0.00000000 :BAN00037: 37 0.706588 0.919506 0.00000000 Energy to separate low and high energystates: -0.04132 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.89106 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.259503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4407 6.5076 6.2692 0.0328 2.1625 4.3451 0.0000 1.3457 1.1894 1.3032 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0774 -0.4430 6.0602 -3.4546 0.0566 -0.4628 0.0063 -0.7449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3633 0.1348 0.4474 0.1927 6.2126 0.3235 0.0264 0.2389 :VZZ001: EFG INSIDE SPHERE 1 = -0.407925 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.038858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2787 1.7660 9.9761 0.0156 0.6092 1.1568 0.0000 1.9956 1.9934 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1583 -0.3989 0.0135 -0.4476 9.9224 -2.2620 0.0002 -2.1150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1204 0.1584 1.7525 0.1868 0.0537 0.2782 0.0153 0.3143 :VZZ002: EFG INSIDE SPHERE 2 = -8.660761 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.445690156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.383791019 Ry :2S 001: 2S -59.304613044 Ry :2PP001: 2P* -51.007077859 Ry :2P 001: 2P -50.089635807 Ry :3S 001: 3S -5.981884802 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 793.746 0.000 0.000 -793.746 :1S 002: 1S -2322.275165613 Ry :2S 002: 2S -355.331185777 Ry :2PP002: 2P* -332.856376231 Ry :2P 002: 2P -312.681423345 Ry :3S 002: 3S -70.075116341 Ry :3PP002: 3P* -60.837271404 Ry :3P 002: 3P -57.076949476 Ry :3DD002: 3D* -40.788851792 Ry :3D 002: 3D -40.002564513 Ry :4S 002: 4S -11.274124352 Ry :4PP002: 4P* -8.100337519 Ry :4P 002: 4P -7.386879100 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.704790 0.000000 14882.951661 14888.656451 :RTO002: 2 114.940279 0.000000 226135.456295 226250.396574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4032087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2589766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0365301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3607934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3012110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0183923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0379504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0167054 :DIS : CHARGE DISTANCE ( 0.0379504 for atom 1 spin 1) 0.0273279 :BIG check (qbig,qrms,qtot) 0.127D-01 0.207D-01 0.273D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36972 DISTAN 0.0016228 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0068241 :REDuction and DMIX in Broyd: 1.0468 0.2000 :INFO : Dynamic rescale 0.638D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.8021 Expected 0.0149 Next 0.0573 All 0.7979 :INFO : Bounds 0.632D-01 0.200D+00 0.175D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 6.378 RED 0.802 PRED 0.015 NEXT 0.057 :INFO : DMIXM and Projections 0.632D-01 0.573D-01 :DIRP : |BROYD|= 0.136D-01 |PRATT|= 0.407D-02 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.517D-01 |PRATT|= 0.259D-01 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3700978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2954685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0194826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.292945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 59.345 0.000 0.000 -59.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -59.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -59.345000000 partial forces ------- FeTe.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41085E+00 :EFG001: EFG = -0.40619 *10**21 V / m**2 V20 TOT/SRF= -0.35177 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20310 0.00000 0.00000 0.20310 0.00000 0.00000 0.00000 0.20310 0.00000 0.00000 0.20310 0.00000 0.00000 0.00000 -0.40619 0.00000 0.00000 -0.40619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10310E+00 :EFG002: EFG = -8.64002 *10**21 V / m**2 V20 TOT/SRF= -7.48248 0.01308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32001 0.00000 0.00000 4.32001 0.00000 0.00000 0.00000 4.32001 0.00000 0.00000 4.32001 0.00000 0.00000 0.00000 -8.64002 0.00000 0.00000 -8.64002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 748.433 0.000 0.000 748.433 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4471463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4471463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394781E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394781E-03 :DEN : DENSITY INTEGRALS = -12809.837049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47434 0.63588 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20563 -0.47434 -0.73129 v5,v5c,v5x 0.12424 0.63588 -0.51164 :VZERY:v0,v0c,v0x -0.68448 0.00000 -0.68448 v5,v5c,v5x -0.68448 0.00000 -0.68448 :VZERX:v0,v0c,v0x 0.00903 0.70968 -0.70065 v5,v5c,v5x 0.00903 0.70968 -0.70065 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4975 E(BOTTOM)= -3.520 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5017627 -3.5017627 -3.4944341 -3.4944341 -3.4933391 :EIG00006: -3.4917095 -2.2625546 -2.2625304 -2.2613589 -2.2612702 :EIG00011: -2.2610140 -2.2610140 -2.2607698 -2.2607698 -2.2596898 :EIG00016: -2.2596476 -0.4904438 -0.3879282 0.0081255 0.1656474 :EIG00021: 0.2014483 0.2014483 0.2255902 0.2846180 0.2846180 :EIG00026: 0.3031108 0.3372058 0.3954082 0.4035641 0.4035641 :EIG00031: 0.4398578 0.4580063 0.5971321 0.5971321 0.6909892 :EIG00036: 0.7990523 0.8012803 0.8633083 0.8633083 0.8690586 :EIG00041: 1.1357973 1.1486960 1.1574756 1.3391018 1.3391018 :EIG00046: 1.3686289 1.4040511 1.4320495 1.4320495 1.4604673 :EIG00051: 1.5470767 1.5470767 1.6399505 1.6983134 1.7042112 :EIG00056: 1.7042112 1.7099476 1.7315212 1.7626631 1.8662066 :EIG00061: 1.9286399 1.9286399 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159865 0.217031 2.00000000 :BAN00023: 23 0.187652 0.241495 2.00000000 :BAN00024: 24 0.214854 0.303736 2.00000000 :BAN00025: 25 0.250266 0.303736 2.00000000 :BAN00026: 26 0.258428 0.340802 2.00000000 :BAN00027: 27 0.281585 0.344767 2.00000000 :BAN00028: 28 0.291051 0.395417 1.98176203 :BAN00029: 29 0.336634 0.408945 1.83374237 :BAN00030: 30 0.337796 0.424710 1.80296152 :BAN00031: 31 0.369474 0.482006 0.24142918 :BAN00032: 32 0.369976 0.493882 0.14010490 :BAN00033: 33 0.440205 0.597132 0.00000000 :BAN00034: 34 0.440211 0.597132 0.00000000 :BAN00035: 35 0.683137 0.859446 0.00000000 :BAN00036: 36 0.684605 0.879347 0.00000000 :BAN00037: 37 0.705039 0.918503 0.00000000 Energy to separate low and high energystates: -0.04187 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88566 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.296494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4414 6.5064 6.3067 0.0326 2.1620 4.3444 0.0000 1.3508 1.1990 1.3101 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0779 -0.4426 6.0606 -3.4614 0.0572 -0.4617 0.0063 -0.7442 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3635 0.1331 0.4459 0.1905 6.2496 0.3184 0.0263 0.2358 :VZZ001: EFG INSIDE SPHERE 1 = -0.285090 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.022445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2783 1.7506 9.9756 0.0154 0.6047 1.1459 0.0000 1.9955 1.9933 1.9942 3.9926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1567 -0.3985 0.0137 -0.4464 9.9224 -2.2610 0.0002 -2.1142 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1216 0.1567 1.7369 0.1849 0.0532 0.2734 0.0152 0.3097 :VZZ002: EFG INSIDE SPHERE 2 = -8.974734 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.587384908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 73.6350045204 = 25.6866530492 sum_i Sigma_oo(i)*n(i)/2= 78.8915183465 *n/2= 78.9176227881 :EORB -0.776530630692 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.395018204 Ry :2S 001: 2S -59.314843967 Ry :2PP001: 2P* -51.017467506 Ry :2P 001: 2P -50.100010848 Ry :3S 001: 3S -5.989176792 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 804.890 0.000 0.000 -804.890 :1S 002: 1S -2322.274096105 Ry :2S 002: 2S -355.330176712 Ry :2PP002: 2P* -332.855355498 Ry :2P 002: 2P -312.680406053 Ry :3S 002: 3S -70.074174823 Ry :3PP002: 3P* -60.836327101 Ry :3P 002: 3P -57.076006899 Ry :3DD002: 3D* -40.787903749 Ry :3D 002: 3D -40.001617210 Ry :4S 002: 4S -11.273162675 Ry :4PP002: 4P* -8.099371655 Ry :4P 002: 4P -7.385910311 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.716164 0.000000 14883.024599 14888.740763 :RTO002: 2 114.893959 0.000000 226135.453345 226250.347304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3620527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2959690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0201176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3700978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2954685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0194826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006899 :DIS : CHARGE DISTANCE ( 0.0050976 for atom 1 spin 1) 0.0028938 :BIG check (qbig,qrms,qtot) 0.170D-02 0.257D-02 0.289D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37005 DISTAN 0.0002391 :CHARG: CLM CHARGE TOTAL 4.78522 DISTAN 0.0009583 :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.635D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.1439 Expected 0.0573 Next 0.4313 All 0.1406 :INFO : Bounds 0.126D+00 0.200D+00 0.232D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 6.350 RED 0.144 PRED 0.057 NEXT 0.431 :INFO : DMIXM and Projections 0.126D+00 0.431D+00 :DIRP : |BROYD|= 0.275D-02 |PRATT|= 0.119D-02 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.263D-01 |PRATT|= 0.728D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3704172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2952673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0195242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.298958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 56.457 0.000 0.000 -56.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -56.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -56.457000000 partial forces ------- FeTe.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41086E+00 :EFG001: EFG = -0.38918 *10**21 V / m**2 V20 TOT/SRF= -0.33704 0.01195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19459 0.00000 0.00000 0.19459 0.00000 0.00000 0.00000 0.19459 0.00000 0.00000 0.19459 0.00000 0.00000 0.00000 -0.38918 0.00000 0.00000 -0.38918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10310E+00 :EFG002: EFG = -8.69110 *10**21 V / m**2 V20 TOT/SRF= -7.52671 0.01290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.34555 0.00000 0.00000 4.34555 0.00000 0.00000 0.00000 4.34555 0.00000 0.00000 4.34555 0.00000 0.00000 0.00000 -8.69110 0.00000 0.00000 -8.69110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 768.722 0.000 0.000 768.722 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4463055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4463055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391413E-03 :DEN : DENSITY INTEGRALS = -12809.878280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47446 0.63595 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20579 -0.47446 -0.73133 v5,v5c,v5x 0.12434 0.63595 -0.51162 :VZERY:v0,v0c,v0x -0.68450 0.00000 -0.68450 v5,v5c,v5x -0.68450 0.00000 -0.68450 :VZERX:v0,v0c,v0x 0.00909 0.70971 -0.70062 v5,v5c,v5x 0.00909 0.70971 -0.70062 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4975 E(BOTTOM)= -3.520 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5015222 -3.5015222 -3.4941902 -3.4941902 -3.4931805 :EIG00006: -3.4915502 -2.2625285 -2.2625044 -2.2613327 -2.2612437 :EIG00011: -2.2609683 -2.2609683 -2.2607242 -2.2607242 -2.2596382 :EIG00016: -2.2595960 -0.4904647 -0.3879449 0.0081287 0.1657050 :EIG00021: 0.2014666 0.2014666 0.2256895 0.2846257 0.2846257 :EIG00026: 0.3031646 0.3372492 0.3955761 0.4036359 0.4036359 :EIG00031: 0.4400556 0.4580501 0.5971975 0.5971975 0.6909368 :EIG00036: 0.7990956 0.8012808 0.8632868 0.8632868 0.8689808 :EIG00041: 1.1358306 1.1487264 1.1574537 1.3390573 1.3390573 :EIG00046: 1.3686806 1.4041031 1.4320682 1.4320682 1.4604468 :EIG00051: 1.5471053 1.5471053 1.6398770 1.6982771 1.7042134 :EIG00056: 1.7042134 1.7099053 1.7315887 1.7625909 1.8662124 :EIG00061: 1.9286726 1.9286726 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159861 0.217088 2.00000000 :BAN00023: 23 0.187651 0.241589 2.00000000 :BAN00024: 24 0.214890 0.303755 2.00000000 :BAN00025: 25 0.250361 0.303755 2.00000000 :BAN00026: 26 0.258496 0.340853 2.00000000 :BAN00027: 27 0.281660 0.344834 2.00000000 :BAN00028: 28 0.291104 0.395585 1.98184501 :BAN00029: 29 0.336729 0.409010 1.83339484 :BAN00030: 30 0.337906 0.424753 1.80270320 :BAN00031: 31 0.369576 0.482079 0.24177887 :BAN00032: 32 0.370079 0.493949 0.14027809 :BAN00033: 33 0.440334 0.597198 0.00000000 :BAN00034: 34 0.440342 0.597198 0.00000000 :BAN00035: 35 0.683133 0.859468 0.00000000 :BAN00036: 36 0.684647 0.879366 0.00000000 :BAN00037: 37 0.705065 0.918488 0.00000000 Energy to separate low and high energystates: -0.04187 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88578 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46183 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.263275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4426 6.5100 6.2686 0.0328 2.1631 4.3469 0.0000 1.3495 1.1928 1.3051 2.4212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0780 -0.4426 6.0606 -3.4612 0.0572 -0.4617 0.0063 -0.7442 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3646 0.1336 0.4494 0.1907 6.2114 0.3189 0.0265 0.2360 :VZZ001: EFG INSIDE SPHERE 1 = -0.175139 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.036006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2783 1.7635 9.9762 0.0155 0.6084 1.1551 0.0000 1.9957 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1566 -0.3986 0.0137 -0.4464 9.9224 -2.2610 0.0002 -2.1145 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1217 0.1566 1.7498 0.1850 0.0538 0.2741 0.0153 0.3097 :VZZ002: EFG INSIDE SPHERE 2 = -8.689052 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.580638197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.392441993 Ry :2S 001: 2S -59.313349011 Ry :2PP001: 2P* -51.015829491 Ry :2P 001: 2P -50.098385633 Ry :3S 001: 3S -5.988938358 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 820.887 0.000 0.000 -820.887 :1S 002: 1S -2322.274211965 Ry :2S 002: 2S -355.330234236 Ry :2PP002: 2P* -332.855425077 Ry :2P 002: 2P -312.680472071 Ry :3S 002: 3S -70.074143912 Ry :3PP002: 3P* -60.836299699 Ry :3P 002: 3P -57.075976840 Ry :3DD002: 3D* -40.787882515 Ry :3D 002: 3D -40.001594893 Ry :4S 002: 4S -11.273115716 Ry :4PP002: 4P* -8.099326295 Ry :4P 002: 4P -7.385865852 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734402 0.000000 14882.994722 14888.729124 :RTO002: 2 114.897204 0.000000 226135.459985 226250.357189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2627503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0336787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3704172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2952673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0195242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0301425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0128695 :DIS : CHARGE DISTANCE ( 0.0301425 for atom 1 spin 1) 0.0215060 :BIG check (qbig,qrms,qtot) 0.100D-01 0.164D-01 0.215D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37040 DISTAN 0.0012669 :CHARG: CLM CHARGE TOTAL 4.78523 DISTAN 0.0053094 :REDuction and DMIX in Broyd: 1.0579 0.2000 :INFO : Dynamic rescale 0.634D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 5.4208 Expected 0.4313 Next 0.0684 All 5.5340 :INFO : Bounds 0.632D-01 0.200D+00 0.146D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 6.335 RED 5.421 PRED 0.431 NEXT 0.068 :INFO : DMIXM and Projections 0.632D-01 0.684D-01 :DIRP : |BROYD|= 0.267D-02 |PRATT|= 0.316D-02 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.201D-01 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3720593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2941813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0197890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.284235 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.165 0.000 0.000 -52.165 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.165 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.165000000 partial forces ------- FeTe.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41079E+00 :EFG001: EFG = -0.40059 *10**21 V / m**2 V20 TOT/SRF= -0.34692 0.01184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20029 0.00000 0.00000 0.20029 0.00000 0.00000 0.00000 0.20029 0.00000 0.00000 0.20029 0.00000 0.00000 0.00000 -0.40059 0.00000 0.00000 -0.40059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10327E+00 :EFG002: EFG = -8.64303 *10**21 V / m**2 V20 TOT/SRF= -7.48508 0.01304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32152 0.00000 0.00000 4.32152 0.00000 0.00000 0.00000 4.32152 0.00000 0.00000 4.32152 0.00000 0.00000 0.00000 -8.64303 0.00000 0.00000 -8.64303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 763.212 0.000 0.000 763.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393271E-03 :DEN : DENSITY INTEGRALS = -12809.827958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47505 0.63609 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20648 -0.47505 -0.73143 v5,v5c,v5x 0.12451 0.63609 -0.51159 :VZERY:v0,v0c,v0x -0.68453 0.00000 -0.68453 v5,v5c,v5x -0.68453 0.00000 -0.68453 :VZERX:v0,v0c,v0x 0.00917 0.70983 -0.70066 v5,v5c,v5x 0.00917 0.70983 -0.70066 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5027560 -3.5027560 -3.4954246 -3.4954246 -3.4943604 :EIG00006: -3.4927306 -2.2623232 -2.2622990 -2.2611256 -2.2610367 :EIG00011: -2.2607758 -2.2607758 -2.2605314 -2.2605314 -2.2594480 :EIG00016: -2.2594057 -0.4903872 -0.3878438 0.0080441 0.1651301 :EIG00021: 0.2008940 0.2008940 0.2247727 0.2843307 0.2843307 :EIG00026: 0.3024057 0.3363922 0.3944844 0.4029734 0.4029734 :EIG00031: 0.4389154 0.4580100 0.5969180 0.5969180 0.6909294 :EIG00036: 0.7988268 0.8010820 0.8631905 0.8631905 0.8689704 :EIG00041: 1.1356918 1.1486496 1.1573870 1.3389972 1.3389972 :EIG00046: 1.3687863 1.4041184 1.4321139 1.4321139 1.4605043 :EIG00051: 1.5470329 1.5470329 1.6399280 1.6982853 1.7042365 :EIG00056: 1.7042365 1.7098034 1.7314126 1.7626161 1.8661584 :EIG00061: 1.9285501 1.9285501 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159882 0.216809 2.00000000 :BAN00023: 23 0.187416 0.240696 2.00000000 :BAN00024: 24 0.214669 0.303279 2.00000000 :BAN00025: 25 0.249471 0.303279 2.00000000 :BAN00026: 26 0.257677 0.339972 2.00000000 :BAN00027: 27 0.280936 0.343914 2.00000000 :BAN00028: 28 0.290338 0.394493 1.98123915 :BAN00029: 29 0.335762 0.408391 1.83520019 :BAN00030: 30 0.336922 0.424238 1.80402310 :BAN00031: 31 0.368554 0.481585 0.24032023 :BAN00032: 32 0.369059 0.493520 0.13921733 :BAN00033: 33 0.439461 0.596918 0.00000000 :BAN00034: 34 0.439463 0.596918 0.00000000 :BAN00035: 35 0.683017 0.859362 0.00000000 :BAN00036: 36 0.684408 0.879261 0.00000000 :BAN00037: 37 0.704798 0.918326 0.00000000 Energy to separate low and high energystates: -0.04196 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46103 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269620 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4427 6.5097 6.2751 0.0327 2.1630 4.3468 0.0000 1.3505 1.1942 1.3062 2.4243 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0780 -0.4425 6.0607 -3.4623 0.0573 -0.4615 0.0063 -0.7442 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3646 0.1333 0.4491 0.1903 6.2178 0.3181 0.0264 0.2355 :VZZ001: EFG INSIDE SPHERE 1 = -0.177914 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2782 1.7609 9.9761 0.0154 0.6076 1.1532 0.0000 1.9957 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1564 -0.3985 0.0137 -0.4462 9.9224 -2.2608 0.0002 -2.1143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1218 0.1563 1.7471 0.1847 0.0537 0.2734 0.0152 0.3090 :VZZ002: EFG INSIDE SPHERE 2 = -8.746133 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.604097306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.394297446 Ry :2S 001: 2S -59.315086230 Ry :2PP001: 2P* -51.017586732 Ry :2P 001: 2P -50.100141015 Ry :3S 001: 3S -5.990202829 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 816.990 0.000 0.000 -816.990 :1S 002: 1S -2322.274060143 Ry :2S 002: 2S -355.330076189 Ry :2PP002: 2P* -332.855268598 Ry :2P 002: 2P -312.680315130 Ry :3S 002: 3S -70.073967295 Ry :3PP002: 3P* -60.836123845 Ry :3P 002: 3P -57.075800189 Ry :3DD002: 3D* -40.787708364 Ry :3D 002: 3D -40.001420458 Ry :4S 002: 4S -11.272919336 Ry :4PP002: 4P* -8.099129263 Ry :4P 002: 4P -7.385668226 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735938 0.000000 14883.006535 14888.742473 :RTO002: 2 114.886001 0.000000 226135.462209 226250.348210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3943470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0308437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3720593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2941813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0197890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0233390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0099798 :DIS : CHARGE DISTANCE ( 0.0233390 for atom 1 spin 1) 0.0166594 :BIG check (qbig,qrms,qtot) 0.778D-02 0.127D-01 0.167D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37053 DISTAN 0.0009959 :CHARG: CLM CHARGE TOTAL 4.78522 DISTAN 0.0041165 :REDuction and DMIX in Broyd: 1.0672 0.2000 :INFO : Dynamic rescale 0.632D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.7807 Expected 0.0684 Next 0.0929 All 0.7756 :INFO : Bounds 0.815D-01 0.200D+00 0.108D+01 0.815D-01 :DIRM : MEMORY 8/8 RESCALE 6.320 RED 0.781 PRED 0.068 NEXT 0.093 :INFO : DMIXM and Projections 0.815D-01 0.929D-01 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.319D-02 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.586D-02 |PRATT|= 0.201D-01 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3730295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2935785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0199067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.285288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.778 0.000 0.000 -53.778 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 -53.778 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 -53.778000000 partial forces ------- FeTe.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41077E+00 :EFG001: EFG = -0.39836 *10**21 V / m**2 V20 TOT/SRF= -0.34499 0.01185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19918 0.00000 0.00000 0.19918 0.00000 0.00000 0.00000 0.19918 0.00000 0.00000 0.19918 0.00000 0.00000 0.00000 -0.39836 0.00000 0.00000 -0.39836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10335E+00 :EFG002: EFG = -8.62238 *10**21 V / m**2 V20 TOT/SRF= -7.46720 0.01307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31119 0.00000 0.00000 4.31119 0.00000 0.00000 0.00000 4.31119 0.00000 0.00000 4.31119 0.00000 0.00000 0.00000 -8.62238 0.00000 0.00000 -8.62238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 761.881 0.000 0.000 761.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4468031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4468031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392934E-03 :DEN : DENSITY INTEGRALS = -12809.804637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47533 0.63617 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20684 -0.47533 -0.73151 v5,v5c,v5x 0.12460 0.63617 -0.51157 :VZERY:v0,v0c,v0x -0.68455 0.00000 -0.68455 v5,v5c,v5x -0.68455 0.00000 -0.68455 :VZERX:v0,v0c,v0x 0.00921 0.70990 -0.70070 v5,v5c,v5x 0.00921 0.70990 -0.70070 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5033611 -3.5033611 -3.4960346 -3.4960346 -3.4949819 :EIG00006: -3.4933533 -2.2622209 -2.2621965 -2.2610219 -2.2609330 :EIG00011: -2.2606773 -2.2606773 -2.2604329 -2.2604329 -2.2593494 :EIG00016: -2.2593071 -0.4903476 -0.3877939 0.0080098 0.1648569 :EIG00021: 0.2005993 0.2005993 0.2243308 0.2841774 0.2841774 :EIG00026: 0.3020125 0.3359457 0.3939548 0.4026364 0.4026364 :EIG00031: 0.4383633 0.4579963 0.5967737 0.5967737 0.6909303 :EIG00036: 0.7987011 0.8009788 0.8631521 0.8631521 0.8689571 :EIG00041: 1.1356263 1.1486181 1.1573561 1.3389712 1.3389712 :EIG00046: 1.3688457 1.4041269 1.4321384 1.4321384 1.4605310 :EIG00051: 1.5470011 1.5470011 1.6399630 1.6982875 1.7042502 :EIG00056: 1.7042502 1.7097542 1.7313294 1.7626397 1.8661387 :EIG00061: 1.9284930 1.9284930 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159891 0.216673 2.00000000 :BAN00023: 23 0.187294 0.240262 2.00000000 :BAN00024: 24 0.214557 0.303032 2.00000000 :BAN00025: 25 0.249040 0.303032 2.00000000 :BAN00026: 26 0.257268 0.339611 2.00000000 :BAN00027: 27 0.280577 0.343439 2.00000000 :BAN00028: 28 0.289954 0.393964 1.98093618 :BAN00029: 29 0.335277 0.408077 1.83604958 :BAN00030: 30 0.336435 0.423976 1.80459390 :BAN00031: 31 0.368031 0.481336 0.23972615 :BAN00032: 32 0.368537 0.493305 0.13869419 :BAN00033: 33 0.439022 0.596774 0.00000000 :BAN00034: 34 0.439022 0.596774 0.00000000 :BAN00035: 35 0.682962 0.859313 0.00000000 :BAN00036: 36 0.684289 0.879214 0.00000000 :BAN00037: 37 0.704672 0.918249 0.00000000 Energy to separate low and high energystates: -0.04199 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88442 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4427 6.5096 6.2784 0.0327 2.1630 4.3467 0.0000 1.3511 1.1947 1.3066 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0781 -0.4425 6.0607 -3.4629 0.0573 -0.4614 0.0063 -0.7441 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3647 0.1331 0.4489 0.1901 6.2211 0.3176 0.0264 0.2352 :VZZ001: EFG INSIDE SPHERE 1 = -0.190078 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2782 1.7595 9.9761 0.0154 0.6072 1.1523 0.0000 1.9956 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1563 -0.3984 0.0137 -0.4461 9.9224 -2.2607 0.0002 -2.1137 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1219 0.1562 1.7458 0.1845 0.0537 0.2730 0.0152 0.3086 :VZZ002: EFG INSIDE SPHERE 2 = -8.773710 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.615845179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.395199386 Ry :2S 001: 2S -59.315931545 Ry :2PP001: 2P* -51.018441125 Ry :2P 001: 2P -50.100994578 Ry :3S 001: 3S -5.990837704 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 816.270 0.000 0.000 -816.270 :1S 002: 1S -2322.273947701 Ry :2S 002: 2S -355.329966604 Ry :2PP002: 2P* -332.855158425 Ry :2P 002: 2P -312.680205127 Ry :3S 002: 3S -70.073861730 Ry :3PP002: 3P* -60.836018097 Ry :3P 002: 3P -57.075694607 Ry :3DD002: 3D* -40.787602350 Ry :3D 002: 3D -40.001314502 Ry :4S 002: 4S -11.272817559 Ry :4PP002: 4P* -8.099027616 Ry :4P 002: 4P -7.385566710 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736689 0.000000 14883.012032 14888.748721 :RTO002: 2 114.880536 0.000000 226135.461699 226250.342236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3907778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0294183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3730295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2935785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0199067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0198513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0085385 :DIS : CHARGE DISTANCE ( 0.0198513 for atom 1 spin 1) 0.0141949 :BIG check (qbig,qrms,qtot) 0.662D-02 0.108D-01 0.142D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37056 DISTAN 0.0008605 :CHARG: CLM CHARGE TOTAL 4.78522 DISTAN 0.0034655 :REDuction and DMIX in Broyd: 1.0720 0.2000 :INFO : Dynamic rescale 0.630D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.8531 Expected 0.0929 Next 0.1105 All 0.8424 :INFO : Bounds 0.967D-01 0.200D+00 0.905D+00 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 6.297 RED 0.853 PRED 0.093 NEXT 0.110 :INFO : DMIXM and Projections 0.967D-01 0.110D+00 :DIRP : |BROYD|= 0.444D-02 |PRATT|= 0.326D-02 ANGLE= 105.5 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.201D-01 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3703068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2953223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0195243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.285845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.389 0.000 0.000 -54.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.389000000 partial forces ------- FeTe.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41084E+00 :EFG001: EFG = -0.40727 *10**21 V / m**2 V20 TOT/SRF= -0.35271 0.01181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20363 0.00000 0.00000 0.20363 0.00000 0.00000 0.00000 0.20363 0.00000 0.00000 0.20363 0.00000 0.00000 0.00000 -0.40727 0.00000 0.00000 -0.40727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10311E+00 :EFG002: EFG = -8.66166 *10**21 V / m**2 V20 TOT/SRF= -7.50122 0.01301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33083 0.00000 0.00000 4.33083 0.00000 0.00000 0.00000 4.33083 0.00000 0.00000 4.33083 0.00000 0.00000 0.00000 -8.66166 0.00000 0.00000 -8.66166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 759.198 0.000 0.000 759.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4467983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393295E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393295E-03 :DEN : DENSITY INTEGRALS = -12809.856152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47446 0.63592 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20577 -0.47446 -0.73130 v5,v5c,v5x 0.12430 0.63592 -0.51162 :VZERY:v0,v0c,v0x -0.68449 0.00000 -0.68449 v5,v5c,v5x -0.68449 0.00000 -0.68449 :VZERX:v0,v0c,v0x 0.00907 0.70970 -0.70063 v5,v5c,v5x 0.00907 0.70970 -0.70063 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4975 E(BOTTOM)= -3.520 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5017082 -3.5017082 -3.4943782 -3.4943782 -3.4932834 :EIG00006: -3.4916536 -2.2625300 -2.2625059 -2.2613344 -2.2612456 :EIG00011: -2.2609807 -2.2609807 -2.2607366 -2.2607366 -2.2596542 :EIG00016: -2.2596120 -0.4904519 -0.3879319 0.0081182 0.1656346 :EIG00021: 0.2014346 0.2014346 0.2255796 0.2846101 0.2846101 :EIG00026: 0.3031138 0.3372005 0.3954244 0.4035755 0.4035755 :EIG00031: 0.4398882 0.4580254 0.5971584 0.5971584 0.6909565 :EIG00036: 0.7990542 0.8012751 0.8632847 0.8632847 0.8690218 :EIG00041: 1.1358076 1.1487052 1.1574597 1.3390715 1.3390715 :EIG00046: 1.3686603 1.4040812 1.4320621 1.4320621 1.4604611 :EIG00051: 1.5470866 1.5470866 1.6399074 1.6982962 1.7042135 :EIG00056: 1.7042135 1.7099175 1.7315464 1.7626172 1.8662029 :EIG00061: 1.9286500 1.9286500 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159865 0.217044 2.00000000 :BAN00023: 23 0.187643 0.241486 2.00000000 :BAN00024: 24 0.214863 0.303727 2.00000000 :BAN00025: 25 0.250257 0.303727 2.00000000 :BAN00026: 26 0.258422 0.340799 2.00000000 :BAN00027: 27 0.281586 0.344768 2.00000000 :BAN00028: 28 0.291041 0.395433 1.98176334 :BAN00029: 29 0.336636 0.408954 1.83373276 :BAN00030: 30 0.337799 0.424711 1.80296186 :BAN00031: 31 0.369487 0.482022 0.24140911 :BAN00032: 32 0.369990 0.493899 0.14013293 :BAN00033: 33 0.440233 0.597158 0.00000000 :BAN00034: 34 0.440240 0.597158 0.00000000 :BAN00035: 35 0.683127 0.859451 0.00000000 :BAN00036: 36 0.684617 0.879350 0.00000000 :BAN00037: 37 0.705034 0.918484 0.00000000 Energy to separate low and high energystates: -0.04188 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88567 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46174 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.263835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4425 6.5099 6.2693 0.0328 2.1630 4.3469 0.0000 1.3494 1.1931 1.3054 2.4213 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0780 -0.4426 6.0606 -3.4613 0.0572 -0.4616 0.0063 -0.7442 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3646 0.1335 0.4493 0.1907 6.2121 0.3189 0.0264 0.2359 :VZZ001: EFG INSIDE SPHERE 1 = -0.155120 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.035807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2783 1.7633 9.9762 0.0155 0.6083 1.1550 0.0000 1.9957 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1566 -0.3986 0.0137 -0.4464 9.9224 -2.2610 0.0002 -2.1144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1217 0.1566 1.7496 0.1850 0.0538 0.2741 0.0153 0.3097 :VZZ002: EFG INSIDE SPHERE 2 = -8.697729 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.583878355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.393698827 Ry :2S 001: 2S -59.314116260 Ry :2PP001: 2P* -51.016662112 Ry :2P 001: 2P -50.099212394 Ry :3S 001: 3S -5.989110493 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 813.353 0.000 0.000 -813.353 :1S 002: 1S -2322.274175605 Ry :2S 002: 2S -355.330219322 Ry :2PP002: 2P* -332.855405810 Ry :2P 002: 2P -312.680454092 Ry :3S 002: 3S -70.074159057 Ry :3PP002: 3P* -60.836313669 Ry :3P 002: 3P -57.075991619 Ry :3DD002: 3D* -40.787894493 Ry :3D 002: 3D -40.001607218 Ry :4S 002: 4S -11.273129376 Ry :4PP002: 4P* -8.099338938 Ry :4P 002: 4P -7.385877812 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733680 0.000000 14883.008829 14888.742510 :RTO002: 2 114.896455 0.000000 226135.458131 226250.354586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2633103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0334795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3703068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2953223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0195243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0296453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0126672 :DIS : CHARGE DISTANCE ( 0.0296453 for atom 1 spin 1) 0.0211563 :BIG check (qbig,qrms,qtot) 0.988D-02 0.161D-01 0.212D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37026 DISTAN 0.0012509 :CHARG: CLM CHARGE TOTAL 4.78522 DISTAN 0.0051449 :REDuction and DMIX in Broyd: 1.0586 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.4692 Expected 0.1105 Next 0.0508 All 1.4838 :INFO : Bounds 0.652D-01 0.200D+00 0.197D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 6.289 RED 1.469 PRED 0.110 NEXT 0.051 :INFO : DMIXM and Projections 0.652D-01 0.508D-01 :DIRP : |BROYD|= 0.525D-02 |PRATT|= 0.319D-02 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.360D-01 |PRATT|= 0.201D-01 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3730103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2936923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0198025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.284330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.155 0.000 0.000 -54.155 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.155 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.155000000 partial forces ------- FeTe.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41070E+00 :EFG001: EFG = -0.37949 *10**21 V / m**2 V20 TOT/SRF= -0.32865 0.01194 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18975 0.00000 0.00000 0.18975 0.00000 0.00000 0.00000 0.18975 0.00000 0.00000 0.18975 0.00000 0.00000 0.00000 -0.37949 0.00000 0.00000 -0.37949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10332E+00 :EFG002: EFG = -8.70801 *10**21 V / m**2 V20 TOT/SRF= -7.54136 0.01287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.35401 0.00000 0.00000 4.35401 0.00000 0.00000 0.00000 4.35401 0.00000 0.00000 4.35401 0.00000 0.00000 0.00000 -8.70801 0.00000 0.00000 -8.70801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.739 0.000 0.000 787.739 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386260E-03 :DEN : DENSITY INTEGRALS = -12809.857251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47540 0.63637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20693 -0.47540 -0.73153 v5,v5c,v5x 0.12477 0.63637 -0.51161 :VZERY:v0,v0c,v0x -0.68456 0.00000 -0.68456 v5,v5c,v5x -0.68456 0.00000 -0.68456 :VZERX:v0,v0c,v0x 0.00923 0.70989 -0.70066 v5,v5c,v5x 0.00923 0.70989 -0.70066 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5029613 -3.5029613 -3.4956298 -3.4956298 -3.4946576 :EIG00006: -3.4930279 -2.2622235 -2.2621993 -2.2610248 -2.2609356 :EIG00011: -2.2606555 -2.2606555 -2.2604111 -2.2604111 -2.2593197 :EIG00016: -2.2592775 -0.4904011 -0.3878519 0.0080234 0.1649673 :EIG00021: 0.2006796 0.2006796 0.2245406 0.2842107 0.2842107 :EIG00026: 0.3021817 0.3361128 0.3942551 0.4027917 0.4027917 :EIG00031: 0.4387115 0.4580715 0.5968753 0.5968753 0.6908603 :EIG00036: 0.7987635 0.8010146 0.8631390 0.8631390 0.8688775 :EIG00041: 1.1356849 1.1486693 1.1573691 1.3389100 1.3389100 :EIG00046: 1.3688992 1.4041805 1.4321630 1.4321630 1.4604663 :EIG00051: 1.5470470 1.5470470 1.6399286 1.6982713 1.7042467 :EIG00056: 1.7042467 1.7097009 1.7314168 1.7625644 1.8661406 :EIG00061: 1.9285397 1.9285397 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159884 0.216777 2.00000000 :BAN00023: 23 0.187315 0.240465 2.00000000 :BAN00024: 24 0.214632 0.303099 2.00000000 :BAN00025: 25 0.249243 0.303099 2.00000000 :BAN00026: 26 0.257444 0.339777 2.00000000 :BAN00027: 27 0.280751 0.343631 2.00000000 :BAN00028: 28 0.290097 0.394264 1.98108875 :BAN00029: 29 0.335495 0.408217 1.83549121 :BAN00030: 30 0.336666 0.424072 1.80424332 :BAN00031: 31 0.368268 0.481479 0.24016254 :BAN00032: 32 0.368774 0.493435 0.13901418 :BAN00033: 33 0.439280 0.596875 0.00000000 :BAN00034: 34 0.439281 0.596875 0.00000000 :BAN00035: 35 0.682978 0.859361 0.00000000 :BAN00036: 36 0.684374 0.879257 0.00000000 :BAN00037: 37 0.704747 0.918246 0.00000000 Energy to separate low and high energystates: -0.04198 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4428 6.5099 6.2767 0.0327 2.1630 4.3468 0.0000 1.3509 1.1943 1.3061 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0781 -0.4426 6.0607 -3.4625 0.0574 -0.4614 0.0063 -0.7441 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3647 0.1332 0.4491 0.1902 6.2193 0.3178 0.0264 0.2353 :VZZ001: EFG INSIDE SPHERE 1 = -0.206179 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2782 1.7599 9.9761 0.0154 0.6073 1.1526 0.0000 1.9957 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1562 -0.3985 0.0138 -0.4461 9.9224 -2.2606 0.0002 -2.1144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1220 0.1562 1.7462 0.1846 0.0537 0.2731 0.0152 0.3087 :VZZ002: EFG INSIDE SPHERE 2 = -8.748985 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.608576909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.392793718 Ry :2S 001: 2S -59.314410579 Ry :2PP001: 2P* -51.016802251 Ry :2P 001: 2P -50.099366263 Ry :3S 001: 3S -5.990430713 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 836.228 0.000 0.000 -836.228 :1S 002: 1S -2322.273759294 Ry :2S 002: 2S -355.329793501 Ry :2PP002: 2P* -332.854981526 Ry :2P 002: 2P -312.680029346 Ry :3S 002: 3S -70.073737223 Ry :3PP002: 3P* -60.835891434 Ry :3P 002: 3P -57.075570514 Ry :3DD002: 3D* -40.787471150 Ry :3D 002: 3D -40.001184148 Ry :4S 002: 4S -11.272781312 Ry :4PP002: 4P* -8.098996083 Ry :4P 002: 4P -7.385539095 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738483 0.000000 14882.985487 14888.723970 :RTO002: 2 114.885194 0.000000 226135.453376 226250.338571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3924617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0299342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3730103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2936923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0198025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0216410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091653 :DIS : CHARGE DISTANCE ( 0.0216410 for atom 1 spin 1) 0.0154031 :BIG check (qbig,qrms,qtot) 0.721D-02 0.118D-01 0.154D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37083 DISTAN 0.0009093 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0039152 :REDuction and DMIX in Broyd: 1.0697 0.2000 :INFO : Dynamic rescale 0.630D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.7442 Expected 0.0508 Next 0.0549 All 0.7601 :INFO : Bounds 0.857D-01 0.200D+00 0.182D+01 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 6.295 RED 0.744 PRED 0.051 NEXT 0.055 :INFO : DMIXM and Projections 0.857D-01 0.549D-01 :DIRP : |BROYD|= 0.245D-02 |PRATT|= 0.305D-02 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.798D-02 |PRATT|= 0.201D-01 ANGLE= 91.8 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3726140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2939668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0197262 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.285611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.489 0.000 0.000 -48.489 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 -48.489 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 -48.489000000 partial forces ------- FeTe.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41069E+00 :EFG001: EFG = -0.37068 *10**21 V / m**2 V20 TOT/SRF= -0.32102 0.01192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18534 0.00000 0.00000 0.18534 0.00000 0.00000 0.00000 0.18534 0.00000 0.00000 0.18534 0.00000 0.00000 0.00000 -0.37068 0.00000 0.00000 -0.37068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10329E+00 :EFG002: EFG = -8.74708 *10**21 V / m**2 V20 TOT/SRF= -7.57519 0.01281 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.37354 0.00000 0.00000 4.37354 0.00000 0.00000 0.00000 4.37354 0.00000 0.00000 4.37354 0.00000 0.00000 0.00000 -8.74708 0.00000 0.00000 -8.74708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.032 0.000 0.000 784.032 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381611E-03 :DEN : DENSITY INTEGRALS = -12809.873358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47528 0.63641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20681 -0.47528 -0.73153 v5,v5c,v5x 0.12477 0.63641 -0.51164 :VZERY:v0,v0c,v0x -0.68455 0.00000 -0.68455 v5,v5c,v5x -0.68455 0.00000 -0.68455 :VZERX:v0,v0c,v0x 0.00920 0.70987 -0.70068 v5,v5c,v5x 0.00920 0.70987 -0.70068 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5028223 -3.5028223 -3.4954900 -3.4954900 -3.4945356 :EIG00006: -3.4929057 -2.2621984 -2.2621742 -2.2609996 -2.2609104 :EIG00011: -2.2606235 -2.2606235 -2.2603791 -2.2603791 -2.2592849 :EIG00016: -2.2592428 -0.4904034 -0.3878582 0.0080447 0.1650437 :EIG00021: 0.2007529 0.2007529 0.2246663 0.2842515 0.2842515 :EIG00026: 0.3022791 0.3362212 0.3943861 0.4028679 0.4028679 :EIG00031: 0.4388560 0.4580902 0.5969057 0.5969057 0.6908803 :EIG00036: 0.7988014 0.8010437 0.8631644 0.8631644 0.8688879 :EIG00041: 1.1357081 1.1486802 1.1573927 1.3389214 1.3389214 :EIG00046: 1.3688908 1.4041720 1.4321620 1.4321620 1.4604517 :EIG00051: 1.5470664 1.5470664 1.6399705 1.6982859 1.7042454 :EIG00056: 1.7042454 1.7097223 1.7314355 1.7625971 1.8661535 :EIG00061: 1.9285489 1.9285489 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159886 0.216820 2.00000000 :BAN00023: 23 0.187348 0.240586 2.00000000 :BAN00024: 24 0.214667 0.303161 2.00000000 :BAN00025: 25 0.249363 0.303161 2.00000000 :BAN00026: 26 0.257552 0.339860 2.00000000 :BAN00027: 27 0.280849 0.343745 2.00000000 :BAN00028: 28 0.290193 0.394395 1.98115995 :BAN00029: 29 0.335614 0.408288 1.83526903 :BAN00030: 30 0.336787 0.424132 1.80408069 :BAN00031: 31 0.368389 0.481540 0.24035605 :BAN00032: 32 0.368895 0.493488 0.13913997 :BAN00033: 33 0.439387 0.596906 0.00000000 :BAN00034: 34 0.439389 0.596906 0.00000000 :BAN00035: 35 0.683003 0.859387 0.00000000 :BAN00036: 36 0.684410 0.879283 0.00000000 :BAN00037: 37 0.704792 0.918275 0.00000000 Energy to separate low and high energystates: -0.04196 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88476 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46093 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4428 6.5099 6.2759 0.0328 2.1630 4.3469 0.0000 1.3508 1.1941 1.3060 2.4251 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0781 -0.4426 6.0607 -3.4624 0.0573 -0.4614 0.0063 -0.7441 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3647 0.1332 0.4492 0.1902 6.2186 0.3179 0.0264 0.2354 :VZZ001: EFG INSIDE SPHERE 1 = -0.209019 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2782 1.7603 9.9761 0.0155 0.6074 1.1528 0.0000 1.9957 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1562 -0.3985 0.0138 -0.4461 9.9224 -2.2606 0.0002 -2.1144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1220 0.1563 1.7465 0.1846 0.0538 0.2732 0.0152 0.3088 :VZZ002: EFG INSIDE SPHERE 2 = -8.738727 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.604660672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.393170452 Ry :2S 001: 2S -59.314523153 Ry :2PP001: 2P* -51.016948933 Ry :2P 001: 2P -50.099509894 Ry :3S 001: 3S -5.990295643 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 833.287 0.000 0.000 -833.287 :1S 002: 1S -2322.273321020 Ry :2S 002: 2S -355.329442672 Ry :2PP002: 2P* -332.854611939 Ry :2P 002: 2P -312.679665303 Ry :3S 002: 3S -70.073549288 Ry :3PP002: 3P* -60.835696747 Ry :3P 002: 3P -57.075382136 Ry :3DD002: 3D* -40.787263741 Ry :3D 002: 3D -40.000979051 Ry :4S 002: 4S -11.272727373 Ry :4PP002: 4P* -8.098947017 Ry :4P 002: 4P -7.385494496 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737996 0.000000 14882.991389 14888.729385 :RTO002: 2 114.886241 0.000000 226135.434703 226250.320944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3933056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0302657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3726140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2939668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0197262 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0225147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0096015 :DIS : CHARGE DISTANCE ( 0.0225147 for atom 1 spin 1) 0.0160581 :BIG check (qbig,qrms,qtot) 0.750D-02 0.122D-01 0.161D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37085 DISTAN 0.0009350 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0040373 :REDuction and DMIX in Broyd: 1.0684 0.2000 :INFO : Dynamic rescale 0.630D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 1.0297 Expected 0.0549 Next 0.0426 All 1.0311 :INFO : Bounds 0.831D-01 0.200D+00 0.235D+01 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 6.303 RED 1.030 PRED 0.055 NEXT 0.043 :INFO : DMIXM and Projections 0.831D-01 0.426D-01 :DIRP : |BROYD|= 0.346D-02 |PRATT|= 0.305D-02 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.188D-01 |PRATT|= 0.201D-01 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3734510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2933127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0199618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.285481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.255 0.000 0.000 -49.255 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 -49.255 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 -49.255000000 partial forces ------- FeTe.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41064E+00 :EFG001: EFG = -0.36167 *10**21 V / m**2 V20 TOT/SRF= -0.31321 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.18083 0.00000 0.00000 0.18083 0.00000 0.00000 0.00000 0.18083 0.00000 0.00000 0.18083 0.00000 0.00000 0.00000 -0.36167 0.00000 0.00000 -0.36167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10343E+00 :EFG002: EFG = -8.74866 *10**21 V / m**2 V20 TOT/SRF= -7.57656 0.01289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.37433 0.00000 0.00000 4.37433 0.00000 0.00000 0.00000 4.37433 0.00000 0.00000 4.37433 0.00000 0.00000 0.00000 -8.74866 0.00000 0.00000 -8.74866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 762.687 0.000 0.000 762.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378492E-03 :DEN : DENSITY INTEGRALS = -12809.834455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47564 0.63652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20725 -0.47564 -0.73161 v5,v5c,v5x 0.12486 0.63652 -0.51166 :VZERY:v0,v0c,v0x -0.68456 0.00000 -0.68456 v5,v5c,v5x -0.68456 0.00000 -0.68456 :VZERX:v0,v0c,v0x 0.00921 0.70995 -0.70074 v5,v5c,v5x 0.00921 0.70995 -0.70074 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5039421 -3.5039421 -3.4966199 -3.4966199 -3.4956441 :EIG00006: -3.4940167 -2.2619310 -2.2619066 -2.2607304 -2.2606414 :EIG00011: -2.2603624 -2.2603624 -2.2601178 -2.2601178 -2.2590232 :EIG00016: -2.2589810 -0.4903060 -0.3877392 0.0079900 0.1645676 :EIG00021: 0.2002696 0.2002696 0.2238980 0.2840087 0.2840087 :EIG00026: 0.3016106 0.3354710 0.3934275 0.4022792 0.4022792 :EIG00031: 0.4378538 0.4580559 0.5966445 0.5966445 0.6909290 :EIG00036: 0.7985791 0.8008716 0.8631137 0.8631137 0.8689114 :EIG00041: 1.1355833 1.1486012 1.1573520 1.3388978 1.3388978 :EIG00046: 1.3689678 1.4041570 1.4321971 1.4321971 1.4605108 :EIG00051: 1.5470114 1.5470114 1.6400813 1.6983145 1.7042648 :EIG00056: 1.7042648 1.7096716 1.7312666 1.7626919 1.8661202 :EIG00061: 1.9284240 1.9284240 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159911 0.216578 2.00000000 :BAN00023: 23 0.187158 0.239832 2.00000000 :BAN00024: 24 0.214476 0.302760 2.00000000 :BAN00025: 25 0.248613 0.302760 2.00000000 :BAN00026: 26 0.256851 0.339303 2.00000000 :BAN00027: 27 0.280228 0.342937 2.00000000 :BAN00028: 28 0.289533 0.393437 1.98060427 :BAN00029: 29 0.334770 0.407741 1.83688657 :BAN00030: 30 0.335930 0.423684 1.80512466 :BAN00031: 31 0.367480 0.481101 0.23919403 :BAN00032: 32 0.367988 0.493105 0.13819046 :BAN00033: 33 0.438598 0.596645 0.00000000 :BAN00034: 34 0.438600 0.596645 0.00000000 :BAN00035: 35 0.682920 0.859305 0.00000000 :BAN00036: 36 0.684196 0.879204 0.00000000 :BAN00037: 37 0.704574 0.918162 0.00000000 Energy to separate low and high energystates: -0.04201 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88396 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46023 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4428 6.5096 6.2819 0.0327 2.1629 4.3467 0.0000 1.3518 1.1953 1.3069 2.4279 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0781 -0.4425 6.0607 -3.4635 0.0574 -0.4612 0.0063 -0.7440 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3647 0.1330 0.4488 0.1899 6.2244 0.3172 0.0264 0.2349 :VZZ001: EFG INSIDE SPHERE 1 = -0.220389 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2781 1.7580 9.9760 0.0154 0.6068 1.1512 0.0000 1.9956 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1560 -0.3984 0.0138 -0.4460 9.9224 -2.2603 0.0002 -2.1133 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1221 0.1561 1.7442 0.1844 0.0537 0.2725 0.0152 0.3082 :VZZ002: EFG INSIDE SPHERE 2 = -8.786656 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.623614025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396257072 Ry :2S 001: 2S -59.316864341 Ry :2PP001: 2P* -51.019392371 Ry :2P 001: 2P -50.101944099 Ry :3S 001: 3S -5.991468303 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 817.016 0.000 0.000 -817.016 :1S 002: 1S -2322.272561918 Ry :2S 002: 2S -355.328797962 Ry :2PP002: 2P* -332.853943187 Ry :2P 002: 2P -312.679003665 Ry :3S 002: 3S -70.073103370 Ry :3PP002: 3P* -60.835242626 Ry :3P 002: 3P -57.074935471 Ry :3DD002: 3D* -40.786794630 Ry :3D 002: 3D -40.000512704 Ry :4S 002: 4S -11.272432073 Ry :4PP002: 4P* -8.098657417 Ry :4P 002: 4P -7.385210102 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738262 0.000000 14883.019567 14888.757829 :RTO002: 2 114.873907 0.000000 226135.412247 226250.286154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3871339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2757926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0277535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3734510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2933127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0199618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0165927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0071357 :DIS : CHARGE DISTANCE ( 0.0165927 for atom 1 spin 1) 0.0118642 :BIG check (qbig,qrms,qtot) 0.553D-02 0.903D-02 0.119D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37106 DISTAN 0.0006857 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0028187 :REDuction and DMIX in Broyd: 1.0766 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.7159 Expected 0.0426 Next 0.0537 All 0.6990 :INFO : Bounds 0.119D+00 0.200D+00 0.186D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 6.291 RED 0.716 PRED 0.043 NEXT 0.054 :INFO : DMIXM and Projections 0.119D+00 0.537D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.319D-02 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.155D-01 |PRATT|= 0.201D-01 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3741807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2927798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0201298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.286460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.329 0.000 0.000 -54.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.329000000 partial forces ------- FeTe.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41061E+00 :EFG001: EFG = -0.34167 *10**21 V / m**2 V20 TOT/SRF= -0.29589 0.01182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17083 0.00000 0.00000 0.17083 0.00000 0.00000 0.00000 0.17083 0.00000 0.00000 0.17083 0.00000 0.00000 0.00000 -0.34167 0.00000 0.00000 -0.34167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10351E+00 :EFG002: EFG = -8.77604 *10**21 V / m**2 V20 TOT/SRF= -7.60027 0.01282 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.38802 0.00000 0.00000 4.38802 0.00000 0.00000 0.00000 4.38802 0.00000 0.00000 4.38802 0.00000 0.00000 0.00000 -8.77604 0.00000 0.00000 -8.77604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 770.350 0.000 0.000 770.350 :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 0.4377296E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4377296E-03 :DEN : DENSITY INTEGRALS = -12809.838463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47593 0.63663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20760 -0.47593 -0.73167 v5,v5c,v5x 0.12499 0.63663 -0.51164 :VZERY:v0,v0c,v0x -0.68458 0.00000 -0.68458 v5,v5c,v5x -0.68458 0.00000 -0.68458 :VZERX:v0,v0c,v0x 0.00928 0.71001 -0.70074 v5,v5c,v5x 0.00928 0.71001 -0.70074 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.525 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5043121 -3.5043121 -3.4969919 -3.4969919 -3.4960857 :EIG00006: -3.4944589 -2.2618163 -2.2617919 -2.2606150 -2.2605259 :EIG00011: -2.2602386 -2.2602386 -2.2599939 -2.2599939 -2.2588957 :EIG00016: -2.2588535 -0.4902824 -0.3877019 0.0079559 0.1643670 :EIG00021: 0.2000295 0.2000295 0.2235798 0.2838827 0.2838827 :EIG00026: 0.3013037 0.3351137 0.3930788 0.4020335 0.4020335 :EIG00031: 0.4375012 0.4580660 0.5965610 0.5965610 0.6908963 :EIG00036: 0.7984950 0.8007782 0.8630617 0.8630617 0.8688532 :EIG00041: 1.1355396 1.1485845 1.1573072 1.3388433 1.3388433 :EIG00046: 1.3690446 1.4041926 1.4322268 1.4322268 1.4605215 :EIG00051: 1.5469981 1.5469981 1.6400548 1.6982922 1.7042729 :EIG00056: 1.7042729 1.7096017 1.7312335 1.7626591 1.8661004 :EIG00061: 1.9283875 1.9283875 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159889 0.216493 2.00000000 :BAN00023: 23 0.187053 0.239518 2.00000000 :BAN00024: 24 0.214400 0.302561 2.00000000 :BAN00025: 25 0.248301 0.302561 2.00000000 :BAN00026: 26 0.256539 0.339060 2.00000000 :BAN00027: 27 0.279964 0.342569 2.00000000 :BAN00028: 28 0.289233 0.393088 1.98039383 :BAN00029: 29 0.334411 0.407511 1.83738285 :BAN00030: 30 0.335579 0.423487 1.80545524 :BAN00031: 31 0.367093 0.480931 0.23892360 :BAN00032: 32 0.367602 0.492961 0.13784448 :BAN00033: 33 0.438295 0.596561 0.00000000 :BAN00034: 34 0.438299 0.596561 0.00000000 :BAN00035: 35 0.682865 0.859272 0.00000000 :BAN00036: 36 0.684114 0.879170 0.00000000 :BAN00037: 37 0.704478 0.918082 0.00000000 Energy to separate low and high energystates: -0.04204 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88365 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.278744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4429 6.5096 6.2842 0.0327 2.1629 4.3467 0.0000 1.3523 1.1955 1.3071 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0782 -0.4424 6.0608 -3.4639 0.0575 -0.4611 0.0063 -0.7440 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3647 0.1329 0.4488 0.1898 6.2267 0.3169 0.0264 0.2347 :VZZ001: EFG INSIDE SPHERE 1 = -0.244570 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2781 1.7569 9.9760 0.0154 0.6064 1.1505 0.0000 1.9956 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1559 -0.3983 0.0138 -0.4459 9.9224 -2.2602 0.0002 -2.1129 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1222 0.1559 1.7431 0.1843 0.0536 0.2722 0.0152 0.3079 :VZZ002: EFG INSIDE SPHERE 2 = -8.802890 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.630797110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.395515999 Ry :2S 001: 2S -59.316728560 Ry :2PP001: 2P* -51.019178439 Ry :2P 001: 2P -50.101737117 Ry :3S 001: 3S -5.991868991 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 823.213 0.000 0.000 -823.213 :1S 002: 1S -2322.272554664 Ry :2S 002: 2S -355.328753965 Ry :2PP002: 2P* -332.853907021 Ry :2P 002: 2P -312.678965192 Ry :3S 002: 3S -70.072997056 Ry :3PP002: 3P* -60.835138817 Ry :3P 002: 3P -57.074829629 Ry :3DD002: 3D* -40.786695478 Ry :3D 002: 3D -40.000412752 Ry :4S 002: 4S -11.272305598 Ry :4PP002: 4P* -8.098531761 Ry :4P 002: 4P -7.385084813 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.740039 0.000000 14883.006893 14888.746932 :RTO002: 2 114.868659 0.000000 226135.417250 226250.285909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3846190 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2782201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3741807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2927798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0201298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0137959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0059213 :DIS : CHARGE DISTANCE ( 0.0137959 for atom 1 spin 1) 0.0098586 :BIG check (qbig,qrms,qtot) 0.460D-02 0.751D-02 0.986D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37142 DISTAN 0.0005696 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0023842 :REDuction and DMIX in Broyd: 1.0805 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.8383 Expected 0.0537 Next 0.0338 All 0.8455 :INFO : Bounds 0.141D+00 0.200D+00 0.296D+01 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 6.289 RED 0.838 PRED 0.054 NEXT 0.034 :INFO : DMIXM and Projections 0.141D+00 0.338D-01 :DIRP : |BROYD|= 0.285D-02 |PRATT|= 0.314D-02 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.288D-01 |PRATT|= 0.201D-01 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3757541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2914733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0206497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.286887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.863 0.000 0.000 -52.863 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.863 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.863000000 partial forces ------- FeTe.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41053E+00 :EFG001: EFG = -0.29225 *10**21 V / m**2 V20 TOT/SRF= -0.25310 0.01186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14613 0.00000 0.00000 0.14613 0.00000 0.00000 0.00000 0.14613 0.00000 0.00000 0.14613 0.00000 0.00000 0.00000 -0.29225 0.00000 0.00000 -0.29225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10372E+00 :EFG002: EFG = -8.84094 *10**21 V / m**2 V20 TOT/SRF= -7.65648 0.01271 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42047 0.00000 0.00000 4.42047 0.00000 0.00000 0.00000 4.42047 0.00000 0.00000 4.42047 0.00000 0.00000 0.00000 -8.84094 0.00000 0.00000 -8.84094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 771.172 0.000 0.000 771.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439324E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439324E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375841E-03 :DEN : DENSITY INTEGRALS = -12809.829064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47666 0.63684 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20846 -0.47666 -0.73180 v5,v5c,v5x 0.12523 0.63684 -0.51160 :VZERY:v0,v0c,v0x -0.68463 0.00000 -0.68463 v5,v5c,v5x -0.68463 0.00000 -0.68463 :VZERX:v0,v0c,v0x 0.00942 0.71015 -0.70073 v5,v5c,v5x 0.00942 0.71015 -0.70073 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.090 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5055206 -3.5055206 -3.4981994 -3.4981994 -3.4974285 :EIG00006: -3.4958020 -2.2614676 -2.2614431 -2.2602646 -2.2601755 :EIG00011: -2.2598750 -2.2598750 -2.2596299 -2.2596299 -2.2585251 :EIG00016: -2.2584829 -0.4901862 -0.3875630 0.0078509 0.1637607 :EIG00021: 0.1993481 0.1993481 0.2226115 0.2835294 0.2835294 :EIG00026: 0.3004016 0.3340792 0.3919782 0.4012987 0.4012987 :EIG00031: 0.4363690 0.4580567 0.5962904 0.5962904 0.6908511 :EIG00036: 0.7982369 0.8005101 0.8629218 0.8629218 0.8687452 :EIG00041: 1.1353910 1.1485046 1.1571815 1.3387209 1.3387209 :EIG00046: 1.3692199 1.4042567 1.4322954 1.4322954 1.4605801 :EIG00051: 1.5469414 1.5469414 1.6400172 1.6982481 1.7042937 :EIG00056: 1.7042937 1.7094426 1.7310954 1.7626186 1.8660417 :EIG00061: 1.9282540 1.9282540 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159696 0.216211 2.00000000 :BAN00023: 23 0.186763 0.238566 2.00000000 :BAN00024: 24 0.214159 0.301998 2.00000000 :BAN00025: 25 0.247354 0.301998 2.00000000 :BAN00026: 26 0.255611 0.338330 2.00000000 :BAN00027: 27 0.279169 0.341492 2.00000000 :BAN00028: 28 0.288351 0.391987 1.97972420 :BAN00029: 29 0.333333 0.406825 1.83909787 :BAN00030: 30 0.334513 0.422910 1.80652244 :BAN00031: 31 0.365938 0.480407 0.23791108 :BAN00032: 32 0.366450 0.492510 0.13674442 :BAN00033: 33 0.437351 0.596290 0.00000000 :BAN00034: 34 0.437360 0.596290 0.00000000 :BAN00035: 35 0.682599 0.859160 0.00000000 :BAN00036: 36 0.683853 0.879057 0.00000000 :BAN00037: 37 0.704180 0.917871 0.00000000 Energy to separate low and high energystates: -0.04215 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88269 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45908 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.285976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4432 6.5095 6.2914 0.0327 2.1629 4.3466 0.0000 1.3538 1.1966 1.3078 2.4332 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0783 -0.4423 6.0609 -3.4651 0.0576 -0.4609 0.0063 -0.7439 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3649 0.1325 0.4486 0.1894 6.2337 0.3159 0.0263 0.2342 :VZZ001: EFG INSIDE SPHERE 1 = -0.297165 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7537 9.9759 0.0154 0.6055 1.1482 0.0000 1.9956 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1555 -0.3982 0.0138 -0.4456 9.9224 -2.2599 0.0002 -2.1124 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1224 0.1556 1.7398 0.1839 0.0536 0.2713 0.0152 0.3070 :VZZ002: EFG INSIDE SPHERE 2 = -8.857969 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.652955204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.394980653 Ry :2S 001: 2S -59.317282489 Ry :2PP001: 2P* -51.019594335 Ry :2P 001: 2P -50.102165204 Ry :3S 001: 3S -5.993158087 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 824.376 0.000 0.000 -824.376 :1S 002: 1S -2322.272390761 Ry :2S 002: 2S -355.328530872 Ry :2PP002: 2P* -332.853697024 Ry :2P 002: 2P -312.678751354 Ry :3S 002: 3S -70.072662863 Ry :3PP002: 3P* -60.834809133 Ry :3P 002: 3P -57.074496171 Ry :3DD002: 3D* -40.786374557 Ry :3D 002: 3D -40.000090370 Ry :4S 002: 4S -11.271931317 Ry :4PP002: 4P* -8.098159500 Ry :4P 002: 4P -7.384713571 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.743900 0.000000 14882.989388 14888.733287 :RTO002: 2 114.851322 0.000000 226135.425901 226250.277223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3770704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2854525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0231253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3757541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2914733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0206497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023208 :DIS : CHARGE DISTANCE ( 0.0062840 for atom 1 spin 1) 0.0043024 :BIG check (qbig,qrms,qtot) 0.209D-02 0.335D-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 7.37241 DISTAN 0.0002280 :CHARG: CLM CHARGE TOTAL 4.78526 DISTAN 0.0011882 :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.4520 Expected 0.0338 Next 0.0573 All 0.4961 :INFO : Bounds 0.281D+00 0.200D+00 0.175D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.375 RED 0.452 PRED 0.034 NEXT 0.057 :INFO : DMIXM and Projections 0.200D+00 0.573D-01 :DIRP : |BROYD|= 0.215D-02 |PRATT|= 0.181D-02 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.142D-01 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3767886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.288151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.204 0.000 0.000 -53.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -53.204 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -53.204000000 partial forces ------- FeTe.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41045E+00 :EFG001: EFG = -0.28540 *10**21 V / m**2 V20 TOT/SRF= -0.24716 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14270 0.00000 0.00000 0.14270 0.00000 0.00000 0.00000 0.14270 0.00000 0.00000 0.14270 0.00000 0.00000 0.00000 -0.28540 0.00000 0.00000 -0.28540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10386E+00 :EFG002: EFG = -8.83905 *10**21 V / m**2 V20 TOT/SRF= -7.65485 0.01279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.41953 0.00000 0.00000 4.41953 0.00000 0.00000 0.00000 4.41953 0.00000 0.00000 4.41953 0.00000 0.00000 0.00000 -8.83905 0.00000 0.00000 -8.83905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 760.365 0.000 0.000 760.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375122E-03 :DEN : DENSITY INTEGRALS = -12809.783608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47711 0.63700 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20899 -0.47711 -0.73188 v5,v5c,v5x 0.12538 0.63700 -0.51161 :VZERY:v0,v0c,v0x -0.68465 0.00000 -0.68465 v5,v5c,v5x -0.68465 0.00000 -0.68465 :VZERX:v0,v0c,v0x 0.00946 0.71024 -0.70078 v5,v5c,v5x 0.00946 0.71024 -0.70078 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5066241 -3.5066241 -3.4993119 -3.4993119 -3.4985196 :EIG00006: -3.4968954 -2.2612706 -2.2612464 -2.2600658 -2.2599771 :EIG00011: -2.2596852 -2.2596852 -2.2594412 -2.2594412 -2.2583345 :EIG00016: -2.2582924 -0.4901168 -0.3874835 0.0077725 0.1632497 :EIG00021: 0.1988324 0.1988324 0.2218103 0.2832527 0.2832527 :EIG00026: 0.2997188 0.3333067 0.3910155 0.4007139 0.4007139 :EIG00031: 0.4353690 0.4580278 0.5960564 0.5960564 0.6908583 :EIG00036: 0.7980748 0.8003740 0.8628442 0.8628442 0.8687393 :EIG00041: 1.1354165 1.1485047 1.1571475 1.3386753 1.3386753 :EIG00046: 1.3693088 1.4043966 1.4324003 1.4324003 1.4606206 :EIG00051: 1.5470808 1.5470808 1.6401075 1.6982675 1.7043991 :EIG00056: 1.7043991 1.7095385 1.7314296 1.7627391 1.8661500 :EIG00061: 1.9284648 1.9284648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159532 0.215958 2.00000000 :BAN00023: 23 0.186546 0.237783 2.00000000 :BAN00024: 24 0.213956 0.301558 2.00000000 :BAN00025: 25 0.246574 0.301558 2.00000000 :BAN00026: 26 0.254884 0.337766 2.00000000 :BAN00027: 27 0.278532 0.340832 2.00000000 :BAN00028: 28 0.287667 0.391024 1.97915527 :BAN00029: 29 0.332470 0.406280 1.84086825 :BAN00030: 30 0.333639 0.422460 1.80746874 :BAN00031: 31 0.365019 0.479975 0.23673840 :BAN00032: 32 0.365532 0.492137 0.13576933 :BAN00033: 33 0.436566 0.596056 0.00000000 :BAN00034: 34 0.436580 0.596056 0.00000000 :BAN00035: 35 0.682412 0.859108 0.00000000 :BAN00036: 36 0.683669 0.879008 0.00000000 :BAN00037: 37 0.703979 0.917782 0.00000000 Energy to separate low and high energystates: -0.04223 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88189 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45838 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.291542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4433 6.5092 6.2971 0.0326 2.1628 4.3464 0.0000 1.3547 1.1977 1.3087 2.4359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3649 0.1323 0.4483 0.1890 6.2395 0.3152 0.0263 0.2337 :VZZ001: EFG INSIDE SPHERE 1 = -0.308628 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.022967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2779 1.7514 9.9758 0.0154 0.6048 1.1466 0.0000 1.9956 1.9933 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3981 0.0139 -0.4455 9.9223 -2.2597 0.0002 -2.1115 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1225 0.1554 1.7375 0.1836 0.0535 0.2706 0.0152 0.3063 :VZZ002: EFG INSIDE SPHERE 2 = -8.904680 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.673847136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.2249242223 = 25.7759495349 sum_i Sigma_oo(i)*n(i)/2= 79.4409378685 *n/2= 79.4240136425 :EORB -0.764252115508 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397205563 Ry :2S 001: 2S -59.319159629 Ry :2PP001: 2P* -51.021521390 Ry :2P 001: 2P -50.104087701 Ry :3S 001: 3S -5.994306533 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 816.112 0.000 0.000 -816.112 :1S 002: 1S -2322.272040676 Ry :2S 002: 2S -355.328224193 Ry :2PP002: 2P* -332.853381499 Ry :2P 002: 2P -312.678438451 Ry :3S 002: 3S -70.072422791 Ry :3PP002: 3P* -60.834566354 Ry :3P 002: 3P -57.074255684 Ry :3DD002: 3D* -40.786127117 Ry :3D 002: 3D -39.999843808 Ry :4S 002: 4S -11.271728966 Ry :4PP002: 4P* -8.097958352 Ry :4P 002: 4P -7.384513600 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.745000 0.000000 14883.007018 14888.752018 :RTO002: 2 114.842589 0.000000 226135.419003 226250.261591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3709137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2910182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0206383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3767886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001918 :DIS : CHARGE DISTANCE ( 0.0005124 for atom 1 spin 1) 0.0003521 :BIG check (qbig,qrms,qtot) 0.171D-03 0.274D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37264 DISTAN 0.0000364 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0001033 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.621D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.1286 Expected 0.0573 Next 0.3502 All 0.0885 :INFO : Bounds 0.400D+00 0.200D+00 0.286D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.209 RED 0.129 PRED 0.057 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.398D-03 |PRATT|= 0.281D-03 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.126D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3767934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.289277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.747 0.000 0.000 -55.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -55.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -55.747000000 partial forces ------- FeTe.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41043E+00 :EFG001: EFG = -0.28652 *10**21 V / m**2 V20 TOT/SRF= -0.24813 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14326 0.00000 0.00000 0.14326 0.00000 0.00000 0.00000 0.14326 0.00000 0.00000 0.14326 0.00000 0.00000 0.00000 -0.28652 0.00000 0.00000 -0.28652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10385E+00 :EFG002: EFG = -8.84581 *10**21 V / m**2 V20 TOT/SRF= -7.66070 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42291 0.00000 0.00000 4.42291 0.00000 0.00000 0.00000 4.42291 0.00000 0.00000 4.42291 0.00000 0.00000 0.00000 -8.84581 0.00000 0.00000 -8.84581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 763.736 0.000 0.000 763.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438891E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375392E-03 :DEN : DENSITY INTEGRALS = -12809.783106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47714 0.63703 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20902 -0.47714 -0.73187 v5,v5c,v5x 0.12541 0.63703 -0.51162 :VZERY:v0,v0c,v0x -0.68465 0.00000 -0.68465 v5,v5c,v5x -0.68465 0.00000 -0.68465 :VZERX:v0,v0c,v0x 0.00946 0.71023 -0.70077 v5,v5c,v5x 0.00946 0.71023 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5065921 -3.5065921 -3.4992794 -3.4992794 -3.4984803 :EIG00006: -3.4968559 -2.2613012 -2.2612770 -2.2600966 -2.2600078 :EIG00011: -2.2597151 -2.2597151 -2.2594712 -2.2594712 -2.2583643 :EIG00016: -2.2583223 -0.4901300 -0.3874986 0.0077683 0.1632499 :EIG00021: 0.1988369 0.1988369 0.2218189 0.2832517 0.2832517 :EIG00026: 0.2997366 0.3333248 0.3910348 0.4007275 0.4007275 :EIG00031: 0.4353919 0.4580318 0.5960637 0.5960637 0.6908429 :EIG00036: 0.7980743 0.8003777 0.8628369 0.8628369 0.8687317 :EIG00041: 1.1354203 1.1485100 1.1571488 1.3386650 1.3386650 :EIG00046: 1.3693101 1.4044015 1.4324012 1.4324012 1.4606100 :EIG00051: 1.5470809 1.5470809 1.6401021 1.6982658 1.7043979 :EIG00056: 1.7043979 1.7095276 1.7314346 1.7627237 1.8661460 :EIG00061: 1.9284690 1.9284690 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159529 0.215964 2.00000000 :BAN00023: 23 0.186545 0.237792 2.00000000 :BAN00024: 24 0.213960 0.301561 2.00000000 :BAN00025: 25 0.246583 0.301561 2.00000000 :BAN00026: 26 0.254896 0.337783 2.00000000 :BAN00027: 27 0.278544 0.340850 2.00000000 :BAN00028: 28 0.287677 0.391044 1.97916454 :BAN00029: 29 0.332487 0.406292 1.84084753 :BAN00030: 30 0.333655 0.422466 1.80746278 :BAN00031: 31 0.365042 0.479987 0.23672575 :BAN00032: 32 0.365555 0.492147 0.13579941 :BAN00033: 33 0.436590 0.596064 0.00000000 :BAN00034: 34 0.436603 0.596064 0.00000000 :BAN00035: 35 0.682419 0.859110 0.00000000 :BAN00036: 36 0.683677 0.879009 0.00000000 :BAN00037: 37 0.703983 0.917777 0.00000000 Energy to separate low and high energystates: -0.04223 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88190 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5116 6.2703 0.0328 2.1634 4.3482 0.0000 1.3434 1.1931 1.3029 2.4308 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4661 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4507 0.1890 6.2126 0.3156 0.0264 0.2336 :VZZ001: EFG INSIDE SPHERE 1 = -0.182826 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7607 9.9762 0.0154 0.6073 1.1535 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9223 -2.2597 0.0002 -2.1117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1226 0.1552 1.7469 0.1834 0.0539 0.2717 0.0152 0.3065 :VZZ002: EFG INSIDE SPHERE 2 = -8.584222 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.669836660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396940022 Ry :2S 001: 2S -59.318999447 Ry :2PP001: 2P* -51.021347285 Ry :2P 001: 2P -50.103914833 Ry :3S 001: 3S -5.994268652 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.592 0.000 0.000 -818.592 :1S 002: 1S -2322.272128126 Ry :2S 002: 2S -355.328301861 Ry :2PP002: 2P* -332.853461286 Ry :2P 002: 2P -312.678517612 Ry :3S 002: 3S -70.072480945 Ry :3PP002: 3P* -60.834625335 Ry :3P 002: 3P -57.074313840 Ry :3DD002: 3D* -40.786187671 Ry :3D 002: 3D -39.999904070 Ry :4S 002: 4S -11.271765212 Ry :4PP002: 4P* -8.097993440 Ry :4P 002: 4P -7.384547713 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757169 0.000000 14883.004057 14888.761226 :RTO002: 2 114.852615 0.000000 226135.421688 226250.274303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3981902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2674793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0305390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3767934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0213089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0090229 :DIS : CHARGE DISTANCE ( 0.0213089 for atom 1 spin 1) 0.0151659 :BIG check (qbig,qrms,qtot) 0.710D-02 0.116D-01 0.152D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37265 DISTAN 0.0008748 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0037821 :REDuction and DMIX in Broyd: 1.0701 0.2000 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 30.9658 Expected 0.3502 Next 0.0129 All 36.0848 :INFO : Bounds 0.100D+00 0.200D+00 0.775D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.224 RED 30.966 PRED 0.350 NEXT 0.013 :INFO : DMIXM and Projections 0.100D+00 0.129D-01 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.339D-02 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.227D-01 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3766642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2908523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.856 0.000 0.000 -54.856 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 -54.856 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 -54.856000000 partial forces ------- FeTe.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41047E+00 :EFG001: EFG = -0.28910 *10**21 V / m**2 V20 TOT/SRF= -0.25037 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14455 0.00000 0.00000 0.14455 0.00000 0.00000 0.00000 0.14455 0.00000 0.00000 0.14455 0.00000 0.00000 0.00000 -0.28910 0.00000 0.00000 -0.28910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10383E+00 :EFG002: EFG = -8.83629 *10**21 V / m**2 V20 TOT/SRF= -7.65245 0.01277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.41815 0.00000 0.00000 4.41815 0.00000 0.00000 0.00000 4.41815 0.00000 0.00000 4.41815 0.00000 0.00000 0.00000 -8.83629 0.00000 0.00000 -8.83629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 763.603 0.000 0.000 763.603 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375061E-03 :DEN : DENSITY INTEGRALS = -12809.793220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47703 0.63697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20890 -0.47703 -0.73187 v5,v5c,v5x 0.12536 0.63697 -0.51161 :VZERY:v0,v0c,v0x -0.68465 0.00000 -0.68465 v5,v5c,v5x -0.68465 0.00000 -0.68465 :VZERX:v0,v0c,v0x 0.00945 0.71022 -0.70077 v5,v5c,v5x 0.00945 0.71022 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5064075 -3.5064075 -3.4990935 -3.4990935 -3.4983019 :EIG00006: -3.4966773 -2.2613113 -2.2612871 -2.2601067 -2.2600180 :EIG00011: -2.2597247 -2.2597247 -2.2594808 -2.2594808 -2.2583740 :EIG00016: -2.2583320 -0.4901314 -0.3875028 0.0077884 0.1633489 :EIG00021: 0.1989334 0.1989334 0.2219670 0.2833068 0.2833068 :EIG00026: 0.2998549 0.3334602 0.3912041 0.4008301 0.4008301 :EIG00031: 0.4355669 0.4580358 0.5961074 0.5961074 0.6908573 :EIG00036: 0.7981220 0.8004119 0.8628606 0.8628606 0.8687410 :EIG00041: 1.1354442 1.1485216 1.1571597 1.3386868 1.3386868 :EIG00046: 1.3692937 1.4043981 1.4323944 1.4323944 1.4606121 :EIG00051: 1.5470943 1.5470943 1.6400969 1.6982663 1.7043977 :EIG00056: 1.7043977 1.7095559 1.7314626 1.7627327 1.8661610 :EIG00061: 1.9284906 1.9284906 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159565 0.216009 2.00000000 :BAN00023: 23 0.186589 0.237936 2.00000000 :BAN00024: 24 0.213997 0.301644 2.00000000 :BAN00025: 25 0.246727 0.301644 2.00000000 :BAN00026: 26 0.255028 0.337879 2.00000000 :BAN00027: 27 0.278658 0.340954 2.00000000 :BAN00028: 28 0.287802 0.391213 1.97926368 :BAN00029: 29 0.332640 0.406389 1.84052215 :BAN00030: 30 0.333811 0.422550 1.80729072 :BAN00031: 31 0.365200 0.480063 0.23696299 :BAN00032: 32 0.365713 0.492213 0.13596046 :BAN00033: 33 0.436724 0.596107 0.00000000 :BAN00034: 34 0.436737 0.596107 0.00000000 :BAN00035: 35 0.682457 0.859128 0.00000000 :BAN00036: 36 0.683713 0.879028 0.00000000 :BAN00037: 37 0.704025 0.917811 0.00000000 Energy to separate low and high energystates: -0.04221 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88205 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5116 6.2693 0.0328 2.1634 4.3482 0.0000 1.3433 1.1929 1.3028 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4659 0.0576 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1331 0.4507 0.1890 6.2117 0.3158 0.0265 0.2337 :VZZ001: EFG INSIDE SPHERE 1 = -0.182084 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7611 9.9762 0.0154 0.6074 1.1538 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1554 -0.3982 0.0139 -0.4455 9.9223 -2.2597 0.0002 -2.1117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1226 0.1552 1.7473 0.1835 0.0539 0.2719 0.0152 0.3066 :VZZ002: EFG INSIDE SPHERE 2 = -8.576949 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.665677270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396752807 Ry :2S 001: 2S -59.318776931 Ry :2PP001: 2P* -51.021128575 Ry :2P 001: 2P -50.103695816 Ry :3S 001: 3S -5.994079516 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.640 0.000 0.000 -818.640 :1S 002: 1S -2322.272096190 Ry :2S 002: 2S -355.328273427 Ry :2PP002: 2P* -332.853431925 Ry :2P 002: 2P -312.678488521 Ry :3S 002: 3S -70.072464761 Ry :3PP002: 3P* -60.834608604 Ry :3P 002: 3P -57.074297743 Ry :3DD002: 3D* -40.786169764 Ry :3D 002: 3D -39.999886373 Ry :4S 002: 4S -11.271769921 Ry :4PP002: 4P* -8.097999266 Ry :4P 002: 4P -7.384554467 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.756757 0.000000 14883.003326 14888.760083 :RTO002: 2 114.853322 0.000000 226135.419650 226250.272972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2665010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0309671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3766642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2908523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0223226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0094602 :DIS : CHARGE DISTANCE ( 0.0223226 for atom 1 spin 1) 0.0158914 :BIG check (qbig,qrms,qtot) 0.744D-02 0.121D-01 0.159D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37257 DISTAN 0.0009135 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0039701 :REDuction and DMIX in Broyd: 1.0687 0.2000 :INFO : Dynamic rescale 0.625D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0470 Expected 0.0129 Next 0.0072 All 1.0496 :INFO : Bounds 0.953D-01 0.200D+00 0.140D+02 0.953D-01 :DIRM : MEMORY 8/8 RESCALE 6.250 RED 1.047 PRED 0.013 NEXT 0.007 :INFO : DMIXM and Projections 0.953D-01 0.717D-02 :DIRP : |BROYD|= 0.977D-03 |PRATT|= 0.338D-02 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.339D-02 |PRATT|= 0.227D-01 ANGLE= 67.9 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3768311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.037 0.000 0.000 -55.037 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 -55.037 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 -55.037000000 partial forces ------- FeTe.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41040E+00 :EFG001: EFG = -0.28641 *10**21 V / m**2 V20 TOT/SRF= -0.24804 0.01164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14320 0.00000 0.00000 0.14320 0.00000 0.00000 0.00000 0.14320 0.00000 0.00000 0.14320 0.00000 0.00000 0.00000 -0.28641 0.00000 0.00000 -0.28641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10385E+00 :EFG002: EFG = -8.85742 *10**21 V / m**2 V20 TOT/SRF= -7.67075 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42871 0.00000 0.00000 4.42871 0.00000 0.00000 0.00000 4.42871 0.00000 0.00000 4.42871 0.00000 0.00000 0.00000 -8.85742 0.00000 0.00000 -8.85742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 766.799 0.000 0.000 766.799 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375407E-03 :DEN : DENSITY INTEGRALS = -12809.778195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47721 0.63708 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20908 -0.47721 -0.73187 v5,v5c,v5x 0.12545 0.63708 -0.51163 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00946 0.71023 -0.70077 v5,v5c,v5x 0.00946 0.71023 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5066315 -3.5066315 -3.4993189 -3.4993189 -3.4985095 :EIG00006: -3.4968852 -2.2613337 -2.2613095 -2.2601292 -2.2600404 :EIG00011: -2.2597472 -2.2597472 -2.2595033 -2.2595033 -2.2583962 :EIG00016: -2.2583541 -0.4901451 -0.3875156 0.0077573 0.1632145 :EIG00021: 0.1988063 0.1988063 0.2217750 0.2832297 0.2832297 :EIG00026: 0.2997113 0.3332939 0.3909908 0.4007025 0.4007025 :EIG00031: 0.4353495 0.4580335 0.5960514 0.5960514 0.6908236 :EIG00036: 0.7980555 0.8003686 0.8628229 0.8628229 0.8687216 :EIG00041: 1.1354149 1.1485108 1.1571471 1.3386479 1.3386479 :EIG00046: 1.3693140 1.4044041 1.4324025 1.4324025 1.4605966 :EIG00051: 1.5470751 1.5470751 1.6401054 1.6982641 1.7043959 :EIG00056: 1.7043959 1.7095071 1.7314266 1.7627098 1.8661365 :EIG00061: 1.9284641 1.9284641 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159513 0.215951 2.00000000 :BAN00023: 23 0.186527 0.237750 2.00000000 :BAN00024: 24 0.213950 0.301532 2.00000000 :BAN00025: 25 0.246542 0.301532 2.00000000 :BAN00026: 26 0.254862 0.337765 2.00000000 :BAN00027: 27 0.278514 0.340830 2.00000000 :BAN00028: 28 0.287642 0.391000 1.97913718 :BAN00029: 29 0.332447 0.406267 1.84094923 :BAN00030: 30 0.333614 0.422440 1.80751753 :BAN00031: 31 0.365006 0.479968 0.23662643 :BAN00032: 32 0.365520 0.492131 0.13576962 :BAN00033: 33 0.436562 0.596051 0.00000000 :BAN00034: 34 0.436576 0.596051 0.00000000 :BAN00035: 35 0.682413 0.859104 0.00000000 :BAN00036: 36 0.683671 0.879002 0.00000000 :BAN00037: 37 0.703971 0.917760 0.00000000 Energy to separate low and high energystates: -0.04224 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88187 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5116 6.2705 0.0328 2.1634 4.3482 0.0000 1.3434 1.1932 1.3030 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4423 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4507 0.1889 6.2128 0.3156 0.0264 0.2336 :VZZ001: EFG INSIDE SPHERE 1 = -0.180715 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7607 9.9762 0.0154 0.6072 1.1534 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1119 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1227 0.1552 1.7468 0.1834 0.0539 0.2717 0.0152 0.3065 :VZZ002: EFG INSIDE SPHERE 2 = -8.584401 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.671625410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396854019 Ry :2S 001: 2S -59.318981619 Ry :2PP001: 2P* -51.021320727 Ry :2P 001: 2P -50.103889033 Ry :3S 001: 3S -5.994304625 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 820.763 0.000 0.000 -820.763 :1S 002: 1S -2322.272186311 Ry :2S 002: 2S -355.328360192 Ry :2PP002: 2P* -332.853519666 Ry :2P 002: 2P -312.678575977 Ry :3S 002: 3S -70.072535675 Ry :3PP002: 3P* -60.834680253 Ry :3P 002: 3P -57.074368453 Ry :3DD002: 3D* -40.786243018 Ry :3D 002: 3D -39.999959329 Ry :4S 002: 4S -11.271803937 Ry :4PP002: 4P* -8.098030898 Ry :4P 002: 4P -7.384584178 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757439 0.000000 14883.002737 14888.760176 :RTO002: 2 114.854213 0.000000 226135.423023 226250.277236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2676893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0304731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3768311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0211419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089748 :DIS : CHARGE DISTANCE ( 0.0211419 for atom 1 spin 1) 0.0150583 :BIG check (qbig,qrms,qtot) 0.705D-02 0.115D-01 0.151D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37267 DISTAN 0.0008723 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0037579 :REDuction and DMIX in Broyd: 1.0703 0.2000 :INFO : Dynamic rescale 0.627D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9508 Expected 0.0072 Next 0.0048 All 0.9468 :INFO : Bounds 0.101D+00 0.200D+00 0.208D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 6.266 RED 0.951 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.101D+00 0.481D-02 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.342D-02 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.227D-01 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3768987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.964 0.000 0.000 -53.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -53.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -53.964000000 partial forces ------- FeTe.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41041E+00 :EFG001: EFG = -0.28404 *10**21 V / m**2 V20 TOT/SRF= -0.24599 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14202 0.00000 0.00000 0.14202 0.00000 0.00000 0.00000 0.14202 0.00000 0.00000 0.14202 0.00000 0.00000 0.00000 -0.28404 0.00000 0.00000 -0.28404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10385E+00 :EFG002: EFG = -8.85984 *10**21 V / m**2 V20 TOT/SRF= -7.67284 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42992 0.00000 0.00000 4.42992 0.00000 0.00000 0.00000 4.42992 0.00000 0.00000 4.42992 0.00000 0.00000 0.00000 -8.85984 0.00000 0.00000 -8.85984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 765.963 0.000 0.000 765.963 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375462E-03 :DEN : DENSITY INTEGRALS = -12809.777235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47724 0.63708 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20911 -0.47724 -0.73188 v5,v5c,v5x 0.12545 0.63708 -0.51163 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00947 0.71024 -0.70077 v5,v5c,v5x 0.00947 0.71024 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5066848 -3.5066848 -3.4993726 -3.4993726 -3.4985676 :EIG00006: -3.4969433 -2.2613250 -2.2613008 -2.2601204 -2.2600315 :EIG00011: -2.2597382 -2.2597382 -2.2594942 -2.2594942 -2.2583870 :EIG00016: -2.2583449 -0.4901416 -0.3875107 0.0077524 0.1631907 :EIG00021: 0.1987795 0.1987795 0.2217362 0.2832152 0.2832152 :EIG00026: 0.2996726 0.3332505 0.3909439 0.4006719 0.4006719 :EIG00031: 0.4353006 0.4580291 0.5960372 0.5960372 0.6908243 :EIG00036: 0.7980458 0.8003559 0.8628181 0.8628181 0.8687181 :EIG00041: 1.1354080 1.1485063 1.1571392 1.3386460 1.3386460 :EIG00046: 1.3693161 1.4044038 1.4324020 1.4324020 1.4606015 :EIG00051: 1.5470707 1.5470707 1.6401051 1.6982596 1.7043968 :EIG00056: 1.7043968 1.7095036 1.7314188 1.7627122 1.8661354 :EIG00061: 1.9284577 1.9284577 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159505 0.215937 2.00000000 :BAN00023: 23 0.186515 0.237712 2.00000000 :BAN00024: 24 0.213937 0.301510 2.00000000 :BAN00025: 25 0.246504 0.301510 2.00000000 :BAN00026: 26 0.254824 0.337732 2.00000000 :BAN00027: 27 0.278481 0.340795 2.00000000 :BAN00028: 28 0.287607 0.390953 1.97911163 :BAN00029: 29 0.332403 0.406239 1.84102553 :BAN00030: 30 0.333569 0.422417 1.80755524 :BAN00031: 31 0.364959 0.479944 0.23658673 :BAN00032: 32 0.365472 0.492110 0.13572087 :BAN00033: 33 0.436520 0.596037 0.00000000 :BAN00034: 34 0.436534 0.596037 0.00000000 :BAN00035: 35 0.682402 0.859098 0.00000000 :BAN00036: 36 0.683660 0.878996 0.00000000 :BAN00037: 37 0.703957 0.917752 0.00000000 Energy to separate low and high energystates: -0.04225 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88183 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5116 6.2708 0.0328 2.1634 4.3482 0.0000 1.3435 1.1932 1.3030 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4506 0.1889 6.2131 0.3156 0.0264 0.2335 :VZZ001: EFG INSIDE SPHERE 1 = -0.182630 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7605 9.9762 0.0154 0.6072 1.1533 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1118 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1227 0.1552 1.7467 0.1834 0.0539 0.2716 0.0152 0.3064 :VZZ002: EFG INSIDE SPHERE 2 = -8.586880 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.672699904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396857047 Ry :2S 001: 2S -59.319023844 Ry :2PP001: 2P* -51.021358115 Ry :2P 001: 2P -50.103926840 Ry :3S 001: 3S -5.994361895 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 820.137 0.000 0.000 -820.137 :1S 002: 1S -2322.272168206 Ry :2S 002: 2S -355.328344375 Ry :2PP002: 2P* -332.853503377 Ry :2P 002: 2P -312.678559828 Ry :3S 002: 3S -70.072523593 Ry :3PP002: 3P* -60.834668021 Ry :3P 002: 3P -57.074356355 Ry :3DD002: 3D* -40.786230515 Ry :3D 002: 3D -39.999946877 Ry :4S 002: 4S -11.271794381 Ry :4PP002: 4P* -8.098021437 Ry :4P 002: 4P -7.384574805 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757514 0.000000 14883.002392 14888.759906 :RTO002: 2 114.853593 0.000000 226135.422614 226250.276207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3975851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2679746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0303462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3768987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0207878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0088513 :DIS : CHARGE DISTANCE ( 0.0207878 for atom 1 spin 1) 0.0148196 :BIG check (qbig,qrms,qtot) 0.693D-02 0.113D-01 0.148D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37270 DISTAN 0.0008610 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0036971 :REDuction and DMIX in Broyd: 1.0708 0.2000 :INFO : Dynamic rescale 0.626D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9854 Expected 0.0048 Next 0.0055 All 0.9839 :INFO : Bounds 0.102D+00 0.200D+00 0.180D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 6.265 RED 0.985 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.102D+00 0.555D-02 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.343D-02 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.227D-01 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3768675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.174 0.000 0.000 -54.174 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.174 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.174000000 partial forces ------- FeTe.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41042E+00 :EFG001: EFG = -0.27817 *10**21 V / m**2 V20 TOT/SRF= -0.24090 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13908 0.00000 0.00000 0.13908 0.00000 0.00000 0.00000 0.13908 0.00000 0.00000 0.13908 0.00000 0.00000 0.00000 -0.27817 0.00000 0.00000 -0.27817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10386E+00 :EFG002: EFG = -8.86811 *10**21 V / m**2 V20 TOT/SRF= -7.68001 0.01277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.43405 0.00000 0.00000 4.43405 0.00000 0.00000 0.00000 4.43405 0.00000 0.00000 4.43405 0.00000 0.00000 0.00000 -8.86811 0.00000 0.00000 -8.86811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 763.733 0.000 0.000 763.733 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375129E-03 :DEN : DENSITY INTEGRALS = -12809.780223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47724 0.63707 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20912 -0.47724 -0.73188 v5,v5c,v5x 0.12544 0.63707 -0.51163 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00947 0.71025 -0.70077 v5,v5c,v5x 0.00947 0.71025 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5067109 -3.5067109 -3.4993990 -3.4993990 -3.4986081 :EIG00006: -3.4969840 -2.2613003 -2.2612761 -2.2600956 -2.2600068 :EIG00011: -2.2597120 -2.2597120 -2.2594680 -2.2594680 -2.2583602 :EIG00016: -2.2583181 -0.4901338 -0.3875004 0.0077507 0.1631827 :EIG00021: 0.1987658 0.1987658 0.2217198 0.2832100 0.2832100 :EIG00026: 0.2996468 0.3332220 0.3909227 0.4006538 0.4006538 :EIG00031: 0.4352785 0.4580267 0.5960305 0.5960305 0.6908301 :EIG00036: 0.7980451 0.8003461 0.8628166 0.8628166 0.8687153 :EIG00041: 1.1354037 1.1485014 1.1571314 1.3386465 1.3386465 :EIG00046: 1.3693175 1.4044037 1.4324017 1.4324017 1.4606084 :EIG00051: 1.5470700 1.5470700 1.6401041 1.6982552 1.7043975 :EIG00056: 1.7043975 1.7095052 1.7314161 1.7627179 1.8661367 :EIG00061: 1.9284522 1.9284522 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159502 0.215930 2.00000000 :BAN00023: 23 0.186510 0.237695 2.00000000 :BAN00024: 24 0.213931 0.301500 2.00000000 :BAN00025: 25 0.246487 0.301500 2.00000000 :BAN00026: 26 0.254802 0.337710 2.00000000 :BAN00027: 27 0.278463 0.340771 2.00000000 :BAN00028: 28 0.287588 0.390932 1.97910134 :BAN00029: 29 0.332378 0.406223 1.84103868 :BAN00030: 30 0.333546 0.422405 1.80756336 :BAN00031: 31 0.364930 0.479931 0.23660158 :BAN00032: 32 0.365443 0.492098 0.13569503 :BAN00033: 33 0.436495 0.596030 0.00000000 :BAN00034: 34 0.436509 0.596030 0.00000000 :BAN00035: 35 0.682395 0.859095 0.00000000 :BAN00036: 36 0.683653 0.878993 0.00000000 :BAN00037: 37 0.703949 0.917751 0.00000000 Energy to separate low and high energystates: -0.04225 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88181 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5116 6.2710 0.0328 2.1634 4.3482 0.0000 1.3436 1.1932 1.3030 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4506 0.1889 6.2133 0.3156 0.0264 0.2335 :VZZ001: EFG INSIDE SPHERE 1 = -0.186815 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7605 9.9762 0.0154 0.6072 1.1533 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1227 0.1552 1.7466 0.1834 0.0539 0.2716 0.0152 0.3064 :VZZ002: EFG INSIDE SPHERE 2 = -8.588301 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.672826156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396837249 Ry :2S 001: 2S -59.319041719 Ry :2PP001: 2P* -51.021371285 Ry :2P 001: 2P -50.103940416 Ry :3S 001: 3S -5.994394608 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.441 0.000 0.000 -818.441 :1S 002: 1S -2322.272100972 Ry :2S 002: 2S -355.328284936 Ry :2PP002: 2P* -332.853442310 Ry :2P 002: 2P -312.678499246 Ry :3S 002: 3S -70.072478333 Ry :3PP002: 3P* -60.834622171 Ry :3P 002: 3P -57.074311082 Ry :3DD002: 3D* -40.786183575 Ry :3D 002: 3D -39.999900144 Ry :4S 002: 4S -11.271764129 Ry :4PP002: 4P* -8.097992024 Ry :4P 002: 4P -7.384546092 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757561 0.000000 14883.002006 14888.759567 :RTO002: 2 114.852414 0.000000 226135.420685 226250.273099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2681480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0302513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3768675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0205584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087584 :DIS : CHARGE DISTANCE ( 0.0205584 for atom 1 spin 1) 0.0146584 :BIG check (qbig,qrms,qtot) 0.685D-02 0.112D-01 0.147D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37278 DISTAN 0.0008520 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0036570 :REDuction and DMIX in Broyd: 1.0711 0.2000 :INFO : Dynamic rescale 0.626D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9894 Expected 0.0055 Next 0.0073 All 0.9892 :INFO : Bounds 0.103D+00 0.200D+00 0.137D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 6.263 RED 0.989 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.103D+00 0.732D-02 :DIRP : |BROYD|= 0.605D-03 |PRATT|= 0.343D-02 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.227D-01 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3769124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2906943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.708 0.000 0.000 -54.708 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 -54.708 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 -54.708000000 partial forces ------- FeTe.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41042E+00 :EFG001: EFG = -0.28154 *10**21 V / m**2 V20 TOT/SRF= -0.24382 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14077 0.00000 0.00000 0.14077 0.00000 0.00000 0.00000 0.14077 0.00000 0.00000 0.14077 0.00000 0.00000 0.00000 -0.28154 0.00000 0.00000 -0.28154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10386E+00 :EFG002: EFG = -8.85608 *10**21 V / m**2 V20 TOT/SRF= -7.66959 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42804 0.00000 0.00000 4.42804 0.00000 0.00000 0.00000 4.42804 0.00000 0.00000 4.42804 0.00000 0.00000 0.00000 -8.85608 0.00000 0.00000 -8.85608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 764.145 0.000 0.000 764.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376411E-03 :DEN : DENSITY INTEGRALS = -12809.775634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47725 0.63706 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20913 -0.47725 -0.73188 v5,v5c,v5x 0.12544 0.63706 -0.51162 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00948 0.71025 -0.70077 v5,v5c,v5x 0.00948 0.71025 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5067270 -3.5067270 -3.4994152 -3.4994152 -3.4986159 :EIG00006: -3.4969918 -2.2613106 -2.2612864 -2.2601060 -2.2600172 :EIG00011: -2.2597247 -2.2597247 -2.2594807 -2.2594807 -2.2583739 :EIG00016: -2.2583318 -0.4901339 -0.3875004 0.0077476 0.1631741 :EIG00021: 0.1987604 0.1987604 0.2217052 0.2832065 0.2832065 :EIG00026: 0.2996393 0.3332145 0.3909082 0.4006479 0.4006479 :EIG00031: 0.4352605 0.4580221 0.5960275 0.5960275 0.6908270 :EIG00036: 0.7980393 0.8003444 0.8628136 0.8628136 0.8687168 :EIG00041: 1.1353998 1.1484995 1.1571293 1.3386465 1.3386465 :EIG00046: 1.3693161 1.4044036 1.4324009 1.4324009 1.4606109 :EIG00051: 1.5470661 1.5470661 1.6400953 1.6982541 1.7043971 :EIG00056: 1.7043971 1.7095036 1.7314129 1.7627112 1.8661341 :EIG00061: 1.9284517 1.9284517 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159498 0.215924 2.00000000 :BAN00023: 23 0.186508 0.237682 2.00000000 :BAN00024: 24 0.213927 0.301495 2.00000000 :BAN00025: 25 0.246473 0.301495 2.00000000 :BAN00026: 26 0.254792 0.337703 2.00000000 :BAN00027: 27 0.278453 0.340764 2.00000000 :BAN00028: 28 0.287580 0.390917 1.97909371 :BAN00029: 29 0.332367 0.406217 1.84107557 :BAN00030: 30 0.333535 0.422401 1.80758279 :BAN00031: 31 0.364920 0.479925 0.23656682 :BAN00032: 32 0.365433 0.492093 0.13568111 :BAN00033: 33 0.436484 0.596027 0.00000000 :BAN00034: 34 0.436499 0.596027 0.00000000 :BAN00035: 35 0.682390 0.859090 0.00000000 :BAN00036: 36 0.683648 0.878989 0.00000000 :BAN00037: 37 0.703944 0.917747 0.00000000 Energy to separate low and high energystates: -0.04225 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88180 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5115 6.2710 0.0328 2.1634 4.3482 0.0000 1.3436 1.1933 1.3030 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4663 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4506 0.1889 6.2133 0.3155 0.0264 0.2335 :VZZ001: EFG INSIDE SPHERE 1 = -0.184530 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7604 9.9762 0.0154 0.6072 1.1533 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1227 0.1552 1.7466 0.1834 0.0539 0.2716 0.0152 0.3064 :VZZ002: EFG INSIDE SPHERE 2 = -8.590047 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.673388674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396826845 Ry :2S 001: 2S -59.319043699 Ry :2PP001: 2P* -51.021371697 Ry :2P 001: 2P -50.103940973 Ry :3S 001: 3S -5.994408190 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.755 0.000 0.000 -818.755 :1S 002: 1S -2322.272207481 Ry :2S 002: 2S -355.328371833 Ry :2PP002: 2P* -332.853533423 Ry :2P 002: 2P -312.678589113 Ry :3S 002: 3S -70.072528251 Ry :3PP002: 3P* -60.834673624 Ry :3P 002: 3P -57.074361084 Ry :3DD002: 3D* -40.786237932 Ry :3D 002: 3D -39.999953972 Ry :4S 002: 4S -11.271782179 Ry :4PP002: 4P* -8.098008858 Ry :4P 002: 4P -7.384561825 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757573 0.000000 14883.001718 14888.759291 :RTO002: 2 114.852375 0.000000 226135.425005 226250.277380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2682144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0302252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3769124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2906943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0204775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087051 :DIS : CHARGE DISTANCE ( 0.0204775 for atom 1 spin 1) 0.0145913 :BIG check (qbig,qrms,qtot) 0.683D-02 0.111D-01 0.146D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37275 DISTAN 0.0008475 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0036434 :REDuction and DMIX in Broyd: 1.0712 0.2000 :INFO : Dynamic rescale 0.628D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9955 Expected 0.0073 Next 0.0029 All 0.9962 :INFO : Bounds 0.104D+00 0.200D+00 0.347D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 6.278 RED 0.995 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.104D+00 0.288D-02 :DIRP : |BROYD|= 0.455D-03 |PRATT|= 0.344D-02 ANGLE= 106.7 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.227D-01 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3768440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.610 0.000 0.000 -54.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.610000000 partial forces ------- FeTe.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41042E+00 :EFG001: EFG = -0.28412 *10**21 V / m**2 V20 TOT/SRF= -0.24606 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14206 0.00000 0.00000 0.14206 0.00000 0.00000 0.00000 0.14206 0.00000 0.00000 0.14206 0.00000 0.00000 0.00000 -0.28412 0.00000 0.00000 -0.28412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10385E+00 :EFG002: EFG = -8.85967 *10**21 V / m**2 V20 TOT/SRF= -7.67270 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42984 0.00000 0.00000 4.42984 0.00000 0.00000 0.00000 4.42984 0.00000 0.00000 4.42984 0.00000 0.00000 0.00000 -8.85967 0.00000 0.00000 -8.85967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 764.343 0.000 0.000 764.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375402E-03 :DEN : DENSITY INTEGRALS = -12809.778433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47720 0.63706 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20908 -0.47720 -0.73188 v5,v5c,v5x 0.12543 0.63706 -0.51163 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00947 0.71024 -0.70077 v5,v5c,v5x 0.00947 0.71024 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5066509 -3.5066509 -3.4993386 -3.4993386 -3.4985333 :EIG00006: -3.4969090 -2.2613286 -2.2613043 -2.2601240 -2.2600352 :EIG00011: -2.2597418 -2.2597418 -2.2594978 -2.2594978 -2.2583906 :EIG00016: -2.2583485 -0.4901401 -0.3875096 0.0077565 0.1632129 :EIG00021: 0.1988020 0.1988020 0.2217680 0.2832284 0.2832284 :EIG00026: 0.2996966 0.3332793 0.3909772 0.4006927 0.4006927 :EIG00031: 0.4353343 0.4580260 0.5960439 0.5960439 0.6908314 :EIG00036: 0.7980569 0.8003623 0.8628242 0.8628242 0.8687227 :EIG00041: 1.1354118 1.1485065 1.1571394 1.3386542 1.3386542 :EIG00046: 1.3693079 1.4044000 1.4323979 1.4323979 1.4606052 :EIG00051: 1.5470718 1.5470718 1.6401050 1.6982585 1.7043966 :EIG00056: 1.7043966 1.7095136 1.7314225 1.7627186 1.8661396 :EIG00061: 1.9284607 1.9284607 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159512 0.215944 2.00000000 :BAN00023: 23 0.186525 0.237743 2.00000000 :BAN00024: 24 0.213943 0.301529 2.00000000 :BAN00025: 25 0.246534 0.301529 2.00000000 :BAN00026: 26 0.254852 0.337750 2.00000000 :BAN00027: 27 0.278504 0.340814 2.00000000 :BAN00028: 28 0.287635 0.390986 1.97913317 :BAN00029: 29 0.332435 0.406259 1.84096074 :BAN00030: 30 0.333602 0.422435 1.80751776 :BAN00031: 31 0.364991 0.479958 0.23663696 :BAN00032: 32 0.365504 0.492121 0.13575137 :BAN00033: 33 0.436545 0.596044 0.00000000 :BAN00034: 34 0.436559 0.596044 0.00000000 :BAN00035: 35 0.682409 0.859100 0.00000000 :BAN00036: 36 0.683666 0.878999 0.00000000 :BAN00037: 37 0.703964 0.917762 0.00000000 Energy to separate low and high energystates: -0.04224 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88186 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5116 6.2706 0.0328 2.1634 4.3482 0.0000 1.3435 1.1932 1.3030 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4506 0.1889 6.2129 0.3156 0.0264 0.2336 :VZZ001: EFG INSIDE SPHERE 1 = -0.182030 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7606 9.9762 0.0154 0.6072 1.1534 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1118 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1226 0.1552 1.7468 0.1834 0.0539 0.2717 0.0152 0.3065 :VZZ002: EFG INSIDE SPHERE 2 = -8.585628 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.671891117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396871038 Ry :2S 001: 2S -59.319012848 Ry :2PP001: 2P* -51.021350354 Ry :2P 001: 2P -50.103918791 Ry :3S 001: 3S -5.994327620 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.922 0.000 0.000 -818.922 :1S 002: 1S -2322.272157342 Ry :2S 002: 2S -355.328336619 Ry :2PP002: 2P* -332.853494948 Ry :2P 002: 2P -312.678551598 Ry :3S 002: 3S -70.072521737 Ry :3PP002: 3P* -60.834665922 Ry :3P 002: 3P -57.074354480 Ry :3DD002: 3D* -40.786227952 Ry :3D 002: 3D -39.999944396 Ry :4S 002: 4S -11.271797155 Ry :4PP002: 4P* -8.098024387 Ry :4P 002: 4P -7.384577915 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757332 0.000000 14883.002935 14888.760268 :RTO002: 2 114.853590 0.000000 226135.421953 226250.275543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2677639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0304422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3768440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0209720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089498 :DIS : CHARGE DISTANCE ( 0.0209720 for atom 1 spin 1) 0.0149609 :BIG check (qbig,qrms,qtot) 0.699D-02 0.114D-01 0.150D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37270 DISTAN 0.0008702 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0037279 :REDuction and DMIX in Broyd: 1.0705 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 1.0250 Expected 0.0029 Next 0.0030 All 1.0233 :INFO : Bounds 0.101D+00 0.200D+00 0.339D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 6.286 RED 1.025 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.295D-02 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.345D-02 ANGLE= 90.2 DEGREES :DIRB : |BROYD|= 0.549D-03 |PRATT|= 0.227D-01 ANGLE= 70.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3768767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.579 0.000 0.000 -54.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -54.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -54.579000000 partial forces ------- FeTe.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41043E+00 :EFG001: EFG = -0.28507 *10**21 V / m**2 V20 TOT/SRF= -0.24688 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14254 0.00000 0.00000 0.14254 0.00000 0.00000 0.00000 0.14254 0.00000 0.00000 0.14254 0.00000 0.00000 0.00000 -0.28507 0.00000 0.00000 -0.28507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10385E+00 :EFG002: EFG = -8.85991 *10**21 V / m**2 V20 TOT/SRF= -7.67291 0.01278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42996 0.00000 0.00000 4.42996 0.00000 0.00000 0.00000 4.42996 0.00000 0.00000 4.42996 0.00000 0.00000 0.00000 -8.85991 0.00000 0.00000 -8.85991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 763.356 0.000 0.000 763.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4375337E-03 :DEN : DENSITY INTEGRALS = -12809.776497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47720 0.63705 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20909 -0.47720 -0.73188 v5,v5c,v5x 0.12542 0.63705 -0.51163 :VZERY:v0,v0c,v0x -0.68466 0.00000 -0.68466 v5,v5c,v5x -0.68466 0.00000 -0.68466 :VZERX:v0,v0c,v0x 0.00947 0.71024 -0.70077 v5,v5c,v5x 0.00947 0.71024 -0.70077 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.525 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5066725 -3.5066725 -3.4993604 -3.4993604 -3.4985508 :EIG00006: -3.4969266 -2.2613295 -2.2613053 -2.2601249 -2.2600361 :EIG00011: -2.2597428 -2.2597428 -2.2594988 -2.2594988 -2.2583916 :EIG00016: -2.2583495 -0.4901377 -0.3875070 0.0077559 0.1632059 :EIG00021: 0.1987957 0.1987957 0.2217555 0.2832253 0.2832253 :EIG00026: 0.2996864 0.3332687 0.3909594 0.4006833 0.4006833 :EIG00031: 0.4353155 0.4580224 0.5960381 0.5960381 0.6908344 :EIG00036: 0.7980538 0.8003599 0.8628243 0.8628243 0.8687251 :EIG00041: 1.1354096 1.1485044 1.1571379 1.3386569 1.3386569 :EIG00046: 1.3693065 1.4043979 1.4323967 1.4323967 1.4606084 :EIG00051: 1.5470696 1.5470696 1.6401062 1.6982582 1.7043971 :EIG00056: 1.7043971 1.7095155 1.7314185 1.7627222 1.8661401 :EIG00061: 1.9284587 1.9284587 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159510 0.215938 2.00000000 :BAN00023: 23 0.186523 0.237731 2.00000000 :BAN00024: 24 0.213939 0.301524 2.00000000 :BAN00025: 25 0.246522 0.301524 2.00000000 :BAN00026: 26 0.254841 0.337740 2.00000000 :BAN00027: 27 0.278494 0.340804 2.00000000 :BAN00028: 28 0.287626 0.390968 1.97912391 :BAN00029: 29 0.332422 0.406250 1.84099842 :BAN00030: 30 0.333588 0.422429 1.80753227 :BAN00031: 31 0.364977 0.479950 0.23661322 :BAN00032: 32 0.365490 0.492114 0.13573218 :BAN00033: 33 0.436531 0.596038 0.00000000 :BAN00034: 34 0.436545 0.596038 0.00000000 :BAN00035: 35 0.682404 0.859097 0.00000000 :BAN00036: 36 0.683662 0.878997 0.00000000 :BAN00037: 37 0.703960 0.917761 0.00000000 Energy to separate low and high energystates: -0.04224 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88184 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5115 6.2707 0.0328 2.1634 4.3482 0.0000 1.3435 1.1932 1.3030 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4662 0.0577 -0.4607 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1330 0.4506 0.1889 6.2130 0.3156 0.0264 0.2336 :VZZ001: EFG INSIDE SPHERE 1 = -0.181185 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2780 1.7606 9.9762 0.0154 0.6072 1.1534 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1553 -0.3982 0.0139 -0.4455 9.9224 -2.2597 0.0002 -2.1117 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1226 0.1552 1.7467 0.1834 0.0539 0.2717 0.0152 0.3065 :VZZ002: EFG INSIDE SPHERE 2 = -8.586565 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.672317257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396931182 Ry :2S 001: 2S -59.319059548 Ry :2PP001: 2P* -51.021398973 Ry :2P 001: 2P -50.103967236 Ry :3S 001: 3S -5.994349282 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 818.197 0.000 0.000 -818.197 :1S 002: 1S -2322.272167228 Ry :2S 002: 2S -355.328345297 Ry :2PP002: 2P* -332.853503893 Ry :2P 002: 2P -312.678560463 Ry :3S 002: 3S -70.072527645 Ry :3PP002: 3P* -60.834671950 Ry :3P 002: 3P -57.074360378 Ry :3DD002: 3D* -40.786234218 Ry :3D 002: 3D -39.999950618 Ry :4S 002: 4S -11.271799193 Ry :4PP002: 4P* -8.098026224 Ry :4P 002: 4P -7.384579583 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.757275 0.000000 14883.003529 14888.760805 :RTO002: 2 114.853390 0.000000 226135.422383 226250.275773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3977114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2678481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0304097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3768767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2907575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0208485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089149 :DIS : CHARGE DISTANCE ( 0.0208485 for atom 1 spin 1) 0.0148817 :BIG check (qbig,qrms,qtot) 0.695D-02 0.113D-01 0.149D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37270 DISTAN 0.0008677 :CHARG: CLM CHARGE TOTAL 4.78525 DISTAN 0.0037040 :REDuction and DMIX in Broyd: 1.0707 0.2000 :INFO : Dynamic rescale 0.623D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9954 Expected 0.0030 Next 0.0063 All 0.9937 :INFO : Bounds 0.102D+00 0.200D+00 0.159D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 6.226 RED 0.995 PRED 0.003 NEXT 0.006 :INFO : DMIXM and Projections 0.102D+00 0.628D-02 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.343D-02 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.633D-02 |PRATT|= 0.227D-01 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3775097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2903596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269755 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.841 0.000 0.000 -54.841 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 -54.841 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 -54.841000000 partial forces ------- FeTe.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41037E+00 :EFG001: EFG = -0.27697 *10**21 V / m**2 V20 TOT/SRF= -0.23987 0.01164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13849 0.00000 0.00000 0.13849 0.00000 0.00000 0.00000 0.13849 0.00000 0.00000 0.13849 0.00000 0.00000 0.00000 -0.27697 0.00000 0.00000 -0.27697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10391E+00 :EFG002: EFG = -8.84617 *10**21 V / m**2 V20 TOT/SRF= -7.66100 0.01281 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.42308 0.00000 0.00000 4.42308 0.00000 0.00000 0.00000 4.42308 0.00000 0.00000 4.42308 0.00000 0.00000 0.00000 -8.84617 0.00000 0.00000 -8.84617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 767.868 0.000 0.000 767.868 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376598E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4376598E-03 :DEN : DENSITY INTEGRALS = -12809.765686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47749 0.63716 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.20940 -0.47749 -0.73191 v5,v5c,v5x 0.12554 0.63716 -0.51162 :VZERY:v0,v0c,v0x -0.68468 0.00000 -0.68468 v5,v5c,v5x -0.68468 0.00000 -0.68468 :VZERX:v0,v0c,v0x 0.00950 0.71029 -0.70079 v5,v5c,v5x 0.00950 0.71029 -0.70079 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5050 E(BOTTOM)= -3.530 E(TOP)= -3.480 LOCAL ORBITAL :E2_0001: E( 2)= 0.2950 E(BOTTOM)= 0.080 E(TOP)= 0.510 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5071168 -3.5071168 -3.4997987 -3.4997987 -3.4990164 :EIG00006: -3.4973910 -2.2612486 -2.2612243 -2.2600430 -2.2599542 :EIG00011: -2.2596650 -2.2596650 -2.2594209 -2.2594209 -2.2583144 :EIG00016: -2.2582723 -0.4901242 -0.3874851 0.0077156 0.1629781 :EIG00021: 0.1985518 0.1985518 0.2214025 0.2830889 0.2830889 :EIG00026: 0.2993748 0.3329099 0.3905579 0.4004284 0.4004284 :EIG00031: 0.4348984 0.4580212 0.5959356 0.5959356 0.6908073 :EIG00036: 0.7979483 0.8002695 0.8627760 0.8627760 0.8686919 :EIG00041: 1.1353558 1.1484819 1.1571054 1.3386094 1.3386094 :EIG00046: 1.3693600 1.4044156 1.4324190 1.4324190 1.4606143 :EIG00051: 1.5470452 1.5470452 1.6401163 1.6982504 1.7044037 :EIG00056: 1.7044037 1.7094518 1.7313598 1.7627097 1.8661131 :EIG00061: 1.9284132 1.9284132 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.159433 0.215833 2.00000000 :BAN00023: 23 0.186414 0.237426 2.00000000 :BAN00024: 24 0.213851 0.301315 2.00000000 :BAN00025: 25 0.246361 0.301315 2.00000000 :BAN00026: 26 0.254512 0.337490 2.00000000 :BAN00027: 27 0.278211 0.340533 2.00000000 :BAN00028: 28 0.287315 0.390567 1.97888165 :BAN00029: 29 0.332038 0.406011 1.84172326 :BAN00030: 30 0.333206 0.422225 1.80791405 :BAN00031: 31 0.364575 0.479763 0.23615071 :BAN00032: 32 0.365089 0.491953 0.13533033 :BAN00033: 33 0.436195 0.595936 0.00000000 :BAN00034: 34 0.436211 0.595936 0.00000000 :BAN00035: 35 0.682316 0.859058 0.00000000 :BAN00036: 36 0.683575 0.878956 0.00000000 :BAN00037: 37 0.703858 0.917683 0.00000000 Energy to separate low and high energystates: -0.04228 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.88150 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5115 6.2732 0.0328 2.1634 4.3481 0.0000 1.3440 1.1937 1.3033 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0784 -0.4422 6.0609 -3.4666 0.0577 -0.4606 0.0063 -0.7438 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3657 0.1329 0.4506 0.1888 6.2154 0.3153 0.0264 0.2334 :VZZ001: EFG INSIDE SPHERE 1 = -0.193107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2779 1.7596 9.9762 0.0154 0.6069 1.1526 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1552 -0.3981 0.0139 -0.4454 9.9223 -2.2597 0.0002 -2.1122 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1227 0.1551 1.7457 0.1833 0.0538 0.2713 0.0152 0.3061 :VZZ002: EFG INSIDE SPHERE 2 = -8.606599 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.681385032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397190565 Ry :2S 001: 2S -59.319475673 Ry :2PP001: 2P* -51.021795866 Ry :2P 001: 2P -50.104365805 Ry :3S 001: 3S -5.994814474 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 821.601 0.000 0.000 -821.601 :1S 002: 1S -2322.272047588 Ry :2S 002: 2S -355.328233289 Ry :2PP002: 2P* -332.853390297 Ry :2P 002: 2P -312.678447339 Ry :3S 002: 3S -70.072429420 Ry :3PP002: 3P* -60.834573133 Ry :3P 002: 3P -57.074262151 Ry :3DD002: 3D* -40.786134333 Ry :3D 002: 3D -39.999850940 Ry :4S 002: 4S -11.271715894 Ry :4PP002: 4P* -8.097943590 Ry :4P 002: 4P -7.384497527 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.758415 0.000000 14883.002657 14888.761072 :RTO002: 2 114.849988 0.000000 226135.420473 226250.270461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3949858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0292846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3775097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2903596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0208855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0184769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077996 :DIS : CHARGE DISTANCE ( 0.0184769 for atom 1 spin 1) 0.0131383 :BIG check (qbig,qrms,qtot) 0.616D-02 0.100D-01 0.131D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37277 DISTAN 0.0007560 :CHARG: CLM CHARGE TOTAL 4.78524 DISTAN 0.0033626 :REDuction and DMIX in Broyd: 1.0741 0.2000 :INFO : Dynamic rescale 0.641D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.8897 Expected 0.0063 Next 0.1032 All 0.9069 :INFO : Bounds 0.113D+00 0.200D+00 0.969D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 6.414 RED 0.890 PRED 0.006 NEXT 0.103 :INFO : DMIXM and Projections 0.113D+00 0.103D+00 :DIRP : |BROYD|= 0.705D-02 |PRATT|= 0.340D-02 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.395D-01 |PRATT|= 0.227D-01 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3799473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2884218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.733 0.000 0.000 -53.733 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -53.733 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -53.733000000 partial forces ------- FeTe.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40997E+00 :EFG001: EFG = -0.19494 *10**21 V / m**2 V20 TOT/SRF= -0.16883 0.01101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09747 0.00000 0.00000 0.09747 0.00000 0.00000 0.00000 0.09747 0.00000 0.00000 0.09747 0.00000 0.00000 0.00000 -0.19494 0.00000 0.00000 -0.19494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10429E+00 :EFG002: EFG = -8.98009 *10**21 V / m**2 V20 TOT/SRF= -7.77699 0.01290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.49005 0.00000 0.00000 4.49005 0.00000 0.00000 0.00000 4.49005 0.00000 0.00000 4.49005 0.00000 0.00000 0.00000 -8.98009 0.00000 0.00000 -8.98009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 756.758 0.000 0.000 756.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4420992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4420992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382870E-03 :DEN : DENSITY INTEGRALS = -12809.641922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47934 0.63785 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21134 -0.47934 -0.73200 v5,v5c,v5x 0.12617 0.63785 -0.51168 :VZERY:v0,v0c,v0x -0.68478 0.00000 -0.68478 v5,v5c,v5x -0.68478 0.00000 -0.68478 :VZERX:v0,v0c,v0x 0.00971 0.71053 -0.70082 v5,v5c,v5x 0.00971 0.71053 -0.70082 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5102555 -3.5102555 -3.5029507 -3.5029507 -3.5022077 :EIG00006: -3.5005862 -2.2608287 -2.2608046 -2.2596206 -2.2595320 :EIG00011: -2.2592480 -2.2592480 -2.2590047 -2.2590047 -2.2578935 :EIG00016: -2.2578515 -0.4900147 -0.3873162 0.0073851 0.1613616 :EIG00021: 0.1969028 0.1969028 0.2189285 0.2821586 0.2821586 :EIG00026: 0.2972542 0.3304912 0.3877161 0.3986760 0.3986760 :EIG00031: 0.4319524 0.4579316 0.5952231 0.5952231 0.6906482 :EIG00036: 0.7972839 0.7996829 0.8624025 0.8624025 0.8685143 :EIG00041: 1.1350994 1.1483353 1.1568627 1.3383015 1.3383015 :EIG00046: 1.3696384 1.4046192 1.4325919 1.4325919 1.4606783 :EIG00051: 1.5470331 1.5470331 1.6401654 1.6981889 1.7045138 :EIG00056: 1.7045138 1.7092225 1.7314066 1.7626958 1.8660622 :EIG00061: 1.9283728 1.9283728 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158853 0.215043 2.00000000 :BAN00023: 23 0.185673 0.235028 2.00000000 :BAN00024: 24 0.213202 0.299893 2.00000000 :BAN00025: 25 0.246167 0.299893 2.00000000 :BAN00026: 26 0.252242 0.335759 2.00000000 :BAN00027: 27 0.276251 0.338683 2.00000000 :BAN00028: 28 0.285174 0.387725 1.97715437 :BAN00029: 29 0.329390 0.404779 1.84737349 :BAN00030: 30 0.330546 0.420835 1.81034267 :BAN00031: 31 0.361811 0.478459 0.23263420 :BAN00032: 32 0.362332 0.490823 0.13249526 :BAN00033: 33 0.433851 0.595223 0.00000000 :BAN00034: 34 0.433880 0.595223 0.00000000 :BAN00035: 35 0.681697 0.858782 0.00000000 :BAN00036: 36 0.682968 0.878673 0.00000000 :BAN00037: 37 0.703137 0.917192 0.00000000 Energy to separate low and high energystates: -0.04261 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87908 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.45982 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.287851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4446 6.5111 6.2902 0.0327 2.1632 4.3479 0.0000 1.3471 1.1970 1.3056 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4421 6.0611 -3.4697 0.0580 -0.4601 0.0063 -0.7436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3659 0.1320 0.4500 0.1877 6.2322 0.3129 0.0263 0.2319 :VZZ001: EFG INSIDE SPHERE 1 = -0.247448 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.023967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7524 9.9760 0.0154 0.6048 1.1476 0.0000 1.9956 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1545 -0.3980 0.0140 -0.4449 9.9223 -2.2592 0.0002 -2.1113 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1233 0.1542 1.7384 0.1823 0.0536 0.2692 0.0151 0.3040 :VZZ002: EFG INSIDE SPHERE 2 = -8.739750 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.747388142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.7320789789 = 25.8513749813 sum_i Sigma_oo(i)*n(i)/2= 79.9070709814 *n/2= 79.8260278969 :EORB -0.748796745392 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399409880 Ry :2S 001: 2S -59.322819482 Ry :2PP001: 2P* -51.025006845 Ry :2P 001: 2P -50.107588074 Ry :3S 001: 3S -5.998085677 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 811.536 0.000 0.000 -811.536 :1S 002: 1S -2322.272042959 Ry :2S 002: 2S -355.328192925 Ry :2PP002: 2P* -332.853360102 Ry :2P 002: 2P -312.678414215 Ry :3S 002: 3S -70.072251514 Ry :3PP002: 3P* -60.834401339 Ry :3P 002: 3P -57.074083462 Ry :3DD002: 3D* -40.785976028 Ry :3D 002: 3D -39.999690324 Ry :4S 002: 4S -11.271331076 Ry :4PP002: 4P* -8.097549774 Ry :4P 002: 4P -7.384095924 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.765439 0.000000 14883.003651 14888.769090 :RTO002: 2 114.826724 0.000000 226135.440686 226250.267410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3762952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2873285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3799473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2884218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216046 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006315 :DIS : CHARGE DISTANCE ( 0.0028992 for atom 1 spin 1) 0.0017654 :BIG check (qbig,qrms,qtot) 0.966D-03 0.148D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37453 DISTAN 0.0002300 :CHARG: CLM CHARGE TOTAL 4.78519 DISTAN 0.0005047 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.609D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.2399 Expected 0.1032 Next 0.6723 All 0.1547 :INFO : Bounds 0.225D+00 0.200D+00 0.149D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 6.094 RED 0.240 PRED 0.103 NEXT 0.672 :INFO : DMIXM and Projections 0.149D+00 0.672D+00 :DIRP : |BROYD|= 0.552D-03 |PRATT|= 0.130D-02 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.464D-02 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3799649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2883557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.778 0.000 0.000 -54.778 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 -54.778 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 -54.778000000 partial forces ------- FeTe.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40999E+00 :EFG001: EFG = -0.19569 *10**21 V / m**2 V20 TOT/SRF= -0.16947 0.01104 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09784 0.00000 0.00000 0.09784 0.00000 0.00000 0.00000 0.09784 0.00000 0.00000 0.09784 0.00000 0.00000 0.00000 -0.19569 0.00000 0.00000 -0.19569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10431E+00 :EFG002: EFG = -8.96735 *10**21 V / m**2 V20 TOT/SRF= -7.76595 0.01290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.48367 0.00000 0.00000 4.48367 0.00000 0.00000 0.00000 4.48367 0.00000 0.00000 4.48367 0.00000 0.00000 0.00000 -8.96735 0.00000 0.00000 -8.96735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 754.185 0.000 0.000 754.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382132E-03 :DEN : DENSITY INTEGRALS = -12809.645897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47933 0.63781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21132 -0.47933 -0.73199 v5,v5c,v5x 0.12615 0.63781 -0.51166 :VZERY:v0,v0c,v0x -0.68478 0.00000 -0.68478 v5,v5c,v5x -0.68478 0.00000 -0.68478 :VZERX:v0,v0c,v0x 0.00971 0.71054 -0.70082 v5,v5c,v5x 0.00971 0.71054 -0.70082 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5102749 -3.5102749 -3.5029705 -3.5029705 -3.5022310 :EIG00006: -3.5006096 -2.2607768 -2.2607526 -2.2595684 -2.2594798 :EIG00011: -2.2591966 -2.2591966 -2.2589532 -2.2589532 -2.2578424 :EIG00016: -2.2578004 -0.4899947 -0.3872932 0.0073936 0.1613674 :EIG00021: 0.1969074 0.1969074 0.2189283 0.2821672 0.2821672 :EIG00026: 0.2972454 0.3304825 0.3877060 0.3986729 0.3986729 :EIG00031: 0.4319407 0.4579330 0.5952258 0.5952258 0.6906674 :EIG00036: 0.7972889 0.7996842 0.8624132 0.8624132 0.8685250 :EIG00041: 1.1350996 1.1483327 1.1568642 1.3383151 1.3383151 :EIG00046: 1.3696433 1.4046206 1.4325962 1.4325962 1.4606951 :EIG00051: 1.5470387 1.5470387 1.6401681 1.6981938 1.7045189 :EIG00056: 1.7045189 1.7092372 1.7314089 1.7627108 1.8660691 :EIG00061: 1.9283736 1.9283736 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158861 0.215045 2.00000000 :BAN00023: 23 0.185681 0.235039 2.00000000 :BAN00024: 24 0.213204 0.299899 2.00000000 :BAN00025: 25 0.246177 0.299899 2.00000000 :BAN00026: 26 0.252238 0.335751 2.00000000 :BAN00027: 27 0.276247 0.338674 2.00000000 :BAN00028: 28 0.285172 0.387715 1.97714715 :BAN00029: 29 0.329383 0.404780 1.84740083 :BAN00030: 30 0.330539 0.420839 1.81034256 :BAN00031: 31 0.361800 0.478456 0.23263808 :BAN00032: 32 0.362321 0.490822 0.13247138 :BAN00033: 33 0.433838 0.595226 0.00000000 :BAN00034: 34 0.433868 0.595226 0.00000000 :BAN00035: 35 0.681694 0.858785 0.00000000 :BAN00036: 36 0.682966 0.878678 0.00000000 :BAN00037: 37 0.703138 0.917202 0.00000000 Energy to separate low and high energystates: -0.04261 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87907 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.265653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5134 6.2648 0.0328 2.1640 4.3494 0.0000 1.3499 1.1950 1.3007 2.4193 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4421 6.0611 -3.4697 0.0580 -0.4601 0.0063 -0.7436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3667 0.1323 0.4523 0.1879 6.2068 0.3132 0.0265 0.2322 :VZZ001: EFG INSIDE SPHERE 1 = -0.215723 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033256 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7612 9.9764 0.0154 0.6074 1.1538 0.0000 1.9958 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1545 -0.3980 0.0140 -0.4449 9.9223 -2.2592 0.0002 -2.1111 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1233 0.1541 1.7472 0.1825 0.0540 0.2698 0.0152 0.3041 :VZZ002: EFG INSIDE SPHERE 2 = -8.592196 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.742779380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399638515 Ry :2S 001: 2S -59.322948795 Ry :2PP001: 2P* -51.025149515 Ry :2P 001: 2P -50.107729566 Ry :3S 001: 3S -5.998108721 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 809.758 0.000 0.000 -809.758 :1S 002: 1S -2322.271934303 Ry :2S 002: 2S -355.328089752 Ry :2PP002: 2P* -332.853255682 Ry :2P 002: 2P -312.678310165 Ry :3S 002: 3S -70.072162844 Ry :3PP002: 3P* -60.834312017 Ry :3P 002: 3P -57.073994905 Ry :3DD002: 3D* -40.785885406 Ry :3D 002: 3D -39.999599953 Ry :4S 002: 4S -11.271270043 Ry :4PP002: 4P* -8.097490554 Ry :4P 002: 4P -7.384038163 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777115 0.000000 14883.006172 14888.783286 :RTO002: 2 114.833655 0.000000 226135.438014 226250.271669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4021129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2651305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0309273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3799649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2883557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0206213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0086003 :DIS : CHARGE DISTANCE ( 0.0206213 for atom 1 spin 1) 0.0146108 :BIG check (qbig,qrms,qtot) 0.687D-02 0.112D-01 0.146D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37452 DISTAN 0.0008831 :CHARG: CLM CHARGE TOTAL 4.78519 DISTAN 0.0037425 :REDuction and DMIX in Broyd: 1.0712 0.2000 :INFO : Dynamic rescale 0.609D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 5.9048 Expected 0.6723 Next 0.0922 All 7.2003 :INFO : Bounds 0.744D-01 0.200D+00 0.108D+01 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 6.086 RED 5.905 PRED 0.672 NEXT 0.092 :INFO : DMIXM and Projections 0.744D-01 0.922D-01 :DIRP : |BROYD|= 0.968D-03 |PRATT|= 0.249D-02 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.167D-01 ANGLE= 125.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3796346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2885737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.573 0.000 0.000 -55.573 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 -55.573 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 -55.573000000 partial forces ------- FeTe.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40995E+00 :EFG001: EFG = -0.19488 *10**21 V / m**2 V20 TOT/SRF= -0.16877 0.01097 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09744 0.00000 0.00000 0.09744 0.00000 0.00000 0.00000 0.09744 0.00000 0.00000 0.09744 0.00000 0.00000 0.00000 -0.19488 0.00000 0.00000 -0.19488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10428E+00 :EFG002: EFG = -8.99727 *10**21 V / m**2 V20 TOT/SRF= -7.79186 0.01288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.49863 0.00000 0.00000 4.49863 0.00000 0.00000 0.00000 4.49863 0.00000 0.00000 4.49863 0.00000 0.00000 0.00000 -8.99727 0.00000 0.00000 -8.99727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 755.841 0.000 0.000 755.841 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4420536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4420536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381883E-03 :DEN : DENSITY INTEGRALS = -12809.645308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47928 0.63785 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21125 -0.47928 -0.73198 v5,v5c,v5x 0.12617 0.63785 -0.51169 :VZERY:v0,v0c,v0x -0.68477 0.00000 -0.68477 v5,v5c,v5x -0.68477 0.00000 -0.68477 :VZERX:v0,v0c,v0x 0.00970 0.71050 -0.70081 v5,v5c,v5x 0.00970 0.71050 -0.70081 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5101292 -3.5101292 -3.5028233 -3.5028233 -3.5020723 :EIG00006: -3.5004506 -2.2608416 -2.2608174 -2.2596340 -2.2595453 :EIG00011: -2.2592583 -2.2592583 -2.2590150 -2.2590150 -2.2579031 :EIG00016: -2.2578611 -0.4900186 -0.3873212 0.0073942 0.1614172 :EIG00021: 0.1969682 0.1969682 0.2190204 0.2821970 0.2821970 :EIG00026: 0.2973433 0.3305922 0.3878253 0.3987456 0.3987456 :EIG00031: 0.4320684 0.4579392 0.5952570 0.5952570 0.6906493 :EIG00036: 0.7973087 0.7997093 0.8624107 0.8624107 0.8685221 :EIG00041: 1.1351139 1.1483417 1.1568760 1.3383055 1.3383055 :EIG00046: 1.3696313 1.4046195 1.4325917 1.4325917 1.4606709 :EIG00051: 1.5470432 1.5470432 1.6401614 1.6981966 1.7045113 :EIG00056: 1.7045113 1.7092321 1.7314258 1.7626894 1.8660647 :EIG00061: 1.9283843 1.9283843 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158872 0.215077 2.00000000 :BAN00023: 23 0.185704 0.235110 2.00000000 :BAN00024: 24 0.213231 0.299950 2.00000000 :BAN00025: 25 0.246177 0.299950 2.00000000 :BAN00026: 26 0.252330 0.335834 2.00000000 :BAN00027: 27 0.276329 0.338762 2.00000000 :BAN00028: 28 0.285255 0.387834 1.97721864 :BAN00029: 29 0.329494 0.404804 1.84717106 :BAN00030: 30 0.330649 0.420888 1.81026546 :BAN00031: 31 0.361923 0.478513 0.23273174 :BAN00032: 32 0.362444 0.490871 0.13261310 :BAN00033: 33 0.433948 0.595257 0.00000000 :BAN00034: 34 0.433977 0.595257 0.00000000 :BAN00035: 35 0.681722 0.858795 0.00000000 :BAN00036: 36 0.682993 0.878686 0.00000000 :BAN00037: 37 0.703167 0.917208 0.00000000 Energy to separate low and high energystates: -0.04261 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87918 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.264890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5134 6.2640 0.0328 2.1640 4.3495 0.0000 1.3497 1.1949 1.3005 2.4189 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4421 6.0611 -3.4695 0.0580 -0.4601 0.0063 -0.7436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3667 0.1323 0.4523 0.1879 6.2060 0.3133 0.0265 0.2323 :VZZ001: EFG INSIDE SPHERE 1 = -0.210671 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.033611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7615 9.9764 0.0154 0.6075 1.1540 0.0000 1.9958 1.9935 1.9944 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1545 -0.3980 0.0140 -0.4450 9.9223 -2.2592 0.0002 -2.1114 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1233 0.1542 1.7475 0.1825 0.0540 0.2699 0.0152 0.3042 :VZZ002: EFG INSIDE SPHERE 2 = -8.583745 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.740933502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399324782 Ry :2S 001: 2S -59.322698369 Ry :2PP001: 2P* -51.024890278 Ry :2P 001: 2P -50.107471106 Ry :3S 001: 3S -5.997951389 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 810.742 0.000 0.000 -810.742 :1S 002: 1S -2322.272089187 Ry :2S 002: 2S -355.328232915 Ry :2PP002: 2P* -332.853401534 Ry :2P 002: 2P -312.678455226 Ry :3S 002: 3S -70.072277467 Ry :3PP002: 3P* -60.834427890 Ry :3P 002: 3P -57.074109425 Ry :3DD002: 3D* -40.786003771 Ry :3D 002: 3D -39.999717859 Ry :4S 002: 4S -11.271343931 Ry :4PP002: 4P* -8.097562271 Ry :4P 002: 4P -7.384108068 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777156 0.000000 14883.003689 14888.780844 :RTO002: 2 114.836702 0.000000 226135.442372 226250.279074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4029283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2643674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0312827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3796346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2885737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0215824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0089556 :DIS : CHARGE DISTANCE ( 0.0215824 for atom 1 spin 1) 0.0152690 :BIG check (qbig,qrms,qtot) 0.719D-02 0.117D-01 0.153D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37458 DISTAN 0.0009213 :CHARG: CLM CHARGE TOTAL 4.78519 DISTAN 0.0039209 :REDuction and DMIX in Broyd: 1.0699 0.2000 :INFO : Dynamic rescale 0.608D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0455 Expected 0.0922 Next 0.0389 All 1.0476 :INFO : Bounds 0.710D-01 0.200D+00 0.257D+01 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 6.083 RED 1.045 PRED 0.092 NEXT 0.039 :INFO : DMIXM and Projections 0.710D-01 0.389D-01 :DIRP : |BROYD|= 0.870D-02 |PRATT|= 0.248D-02 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.183D-01 |PRATT|= 0.167D-01 ANGLE= 70.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3819981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2871993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0218017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 54.901 0.000 0.000 -54.901 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 -54.901 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 -54.901000000 partial forces ------- FeTe.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41021E+00 :EFG001: EFG = -0.22954 *10**21 V / m**2 V20 TOT/SRF= -0.19879 0.01159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11477 0.00000 0.00000 0.11477 0.00000 0.00000 0.00000 0.11477 0.00000 0.00000 0.11477 0.00000 0.00000 0.00000 -0.22954 0.00000 0.00000 -0.22954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10440E+00 :EFG002: EFG = -8.71627 *10**21 V / m**2 V20 TOT/SRF= -7.54851 0.01304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.35814 0.00000 0.00000 4.35814 0.00000 0.00000 0.00000 4.35814 0.00000 0.00000 4.35814 0.00000 0.00000 0.00000 -8.71627 0.00000 0.00000 -8.71627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 756.004 0.000 0.000 756.004 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383066E-03 :DEN : DENSITY INTEGRALS = -12809.667340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47939 0.63753 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21149 -0.47939 -0.73210 v5,v5c,v5x 0.12602 0.63753 -0.51151 :VZERY:v0,v0c,v0x -0.68479 0.00000 -0.68479 v5,v5c,v5x -0.68479 0.00000 -0.68479 :VZERX:v0,v0c,v0x 0.00979 0.71070 -0.70091 v5,v5c,v5x 0.00979 0.71070 -0.70091 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5106618 -3.5106618 -3.5033622 -3.5033622 -3.5026700 :EIG00006: -3.5010498 -2.2604669 -2.2604427 -2.2592536 -2.2591651 :EIG00011: -2.2589109 -2.2589109 -2.2586674 -2.2586674 -2.2575656 :EIG00016: -2.2575237 -0.4898814 -0.3871711 0.0074491 0.1613119 :EIG00021: 0.1967927 0.1967927 0.2187523 0.2821267 0.2821267 :EIG00026: 0.2969999 0.3302076 0.3874294 0.3985139 0.3985139 :EIG00031: 0.4316319 0.4579299 0.5951583 0.5951583 0.6907889 :EIG00036: 0.7972762 0.7996464 0.8624927 0.8624927 0.8685709 :EIG00041: 1.1350878 1.1483306 1.1568577 1.3384166 1.3384166 :EIG00046: 1.3696920 1.4046285 1.4326206 1.4326206 1.4608146 :EIG00051: 1.5470536 1.5470536 1.6402249 1.6982045 1.7045666 :EIG00056: 1.7045666 1.7093204 1.7313826 1.7628509 1.8661271 :EIG00061: 1.9283806 1.9283806 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158886 0.214985 2.00000000 :BAN00023: 23 0.185656 0.235027 2.00000000 :BAN00024: 24 0.213155 0.299804 2.00000000 :BAN00025: 25 0.246212 0.299804 2.00000000 :BAN00026: 26 0.252041 0.335537 2.00000000 :BAN00027: 27 0.276066 0.338450 2.00000000 :BAN00028: 28 0.285010 0.387438 1.97696969 :BAN00029: 29 0.329131 0.404736 1.84793209 :BAN00030: 30 0.330296 0.420759 1.81048402 :BAN00031: 31 0.361499 0.478324 0.23255297 :BAN00032: 32 0.362020 0.490710 0.13206123 :BAN00033: 33 0.433556 0.595158 0.00000000 :BAN00034: 34 0.433587 0.595158 0.00000000 :BAN00035: 35 0.681639 0.858788 0.00000000 :BAN00036: 36 0.682910 0.878689 0.00000000 :BAN00037: 37 0.703100 0.917247 0.00000000 Energy to separate low and high energystates: -0.04255 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4452 6.5131 6.2671 0.0328 2.1639 4.3492 0.0000 1.3504 1.1952 1.3010 2.4206 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0786 -0.4419 6.0611 -3.4701 0.0580 -0.4599 0.0063 -0.7436 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1322 0.4520 0.1879 6.2091 0.3130 0.0264 0.2321 :VZZ001: EFG INSIDE SPHERE 1 = -0.232633 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032343 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2777 1.7605 9.9763 0.0154 0.6072 1.1532 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1545 -0.3979 0.0139 -0.4448 9.9223 -2.2589 0.0002 -2.1099 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1232 0.1541 1.7465 0.1824 0.0540 0.2697 0.0152 0.3039 :VZZ002: EFG INSIDE SPHERE 2 = -8.622355 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.743959271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401367493 Ry :2S 001: 2S -59.323973282 Ry :2PP001: 2P* -51.026266028 Ry :2P 001: 2P -50.108838088 Ry :3S 001: 3S -5.998535358 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 813.279 0.000 0.000 -813.279 :1S 002: 1S -2322.270974483 Ry :2S 002: 2S -355.327210491 Ry :2PP002: 2P* -332.852357320 Ry :2P 002: 2P -312.677417401 Ry :3S 002: 3S -70.071494601 Ry :3PP002: 3P* -60.833634490 Ry :3P 002: 3P -57.073327485 Ry :3DD002: 3D* -40.785188998 Ry :3D 002: 3D -39.998906972 Ry :4S 002: 4S -11.270902501 Ry :4PP002: 4P* -8.097137992 Ry :4P 002: 4P -7.383698268 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.775886 0.000000 14883.022652 14888.798539 :RTO002: 2 114.821215 0.000000 226135.406360 226250.227575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2670658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0300142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3819981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2871993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0218017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0178770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077591 :DIS : CHARGE DISTANCE ( 0.0178770 for atom 1 spin 1) 0.0128180 :BIG check (qbig,qrms,qtot) 0.596D-02 0.974D-02 0.128D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37351 DISTAN 0.0007581 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0032155 :REDuction and DMIX in Broyd: 1.0747 0.2000 :INFO : Dynamic rescale 0.608D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.8215 Expected 0.0389 Next 0.0391 All 0.8202 :INFO : Bounds 0.866D-01 0.200D+00 0.256D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 6.079 RED 0.821 PRED 0.039 NEXT 0.039 :INFO : DMIXM and Projections 0.866D-01 0.391D-01 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.248D-02 ANGLE= 79.4 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.167D-01 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3823942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2870201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0217828 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.275 0.000 0.000 -57.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -57.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -57.275000000 partial forces ------- FeTe.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41016E+00 :EFG001: EFG = -0.23737 *10**21 V / m**2 V20 TOT/SRF= -0.20557 0.01157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11868 0.00000 0.00000 0.11868 0.00000 0.00000 0.00000 0.11868 0.00000 0.00000 0.11868 0.00000 0.00000 0.00000 -0.23737 0.00000 0.00000 -0.23737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10441E+00 :EFG002: EFG = -8.68847 *10**21 V / m**2 V20 TOT/SRF= -7.52444 0.01308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.34424 0.00000 0.00000 4.34424 0.00000 0.00000 0.00000 4.34424 0.00000 0.00000 4.34424 0.00000 0.00000 0.00000 -8.68847 0.00000 0.00000 -8.68847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 761.856 0.000 0.000 761.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383472E-03 :DEN : DENSITY INTEGRALS = -12809.659399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47950 0.63761 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21161 -0.47950 -0.73211 v5,v5c,v5x 0.12610 0.63761 -0.51151 :VZERY:v0,v0c,v0x -0.68480 0.00000 -0.68480 v5,v5c,v5x -0.68480 0.00000 -0.68480 :VZERX:v0,v0c,v0x 0.00979 0.71072 -0.70093 v5,v5c,v5x 0.00979 0.71072 -0.70093 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5107926 -3.5107926 -3.5034938 -3.5034938 -3.5027890 :EIG00006: -3.5011690 -2.2604671 -2.2604429 -2.2592534 -2.2591648 :EIG00011: -2.2589153 -2.2589153 -2.2586718 -2.2586718 -2.2575712 :EIG00016: -2.2575293 -0.4898863 -0.3871772 0.0074407 0.1612381 :EIG00021: 0.1967200 0.1967200 0.2186435 0.2820818 0.2820818 :EIG00026: 0.2969221 0.3301145 0.3873085 0.3984465 0.3984465 :EIG00031: 0.4315072 0.4579396 0.5951318 0.5951318 0.6907735 :EIG00036: 0.7972393 0.7996311 0.8624811 0.8624811 0.8685654 :EIG00041: 1.1350780 1.1483339 1.1568651 1.3383994 1.3383994 :EIG00046: 1.3697161 1.4046380 1.4326347 1.4326347 1.4608049 :EIG00051: 1.5470500 1.5470500 1.6402436 1.6982147 1.7045711 :EIG00056: 1.7045711 1.7092951 1.7313665 1.7628457 1.8661173 :EIG00061: 1.9283744 1.9283744 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158864 0.214958 2.00000000 :BAN00023: 23 0.185623 0.234983 2.00000000 :BAN00024: 24 0.213134 0.299738 2.00000000 :BAN00025: 25 0.246203 0.299738 2.00000000 :BAN00026: 26 0.251949 0.335478 2.00000000 :BAN00027: 27 0.275989 0.338386 2.00000000 :BAN00028: 28 0.284922 0.387318 1.97688415 :BAN00029: 29 0.329023 0.404723 1.84823174 :BAN00030: 30 0.330185 0.420701 1.81059391 :BAN00031: 31 0.361388 0.478276 0.23234851 :BAN00032: 32 0.361910 0.490669 0.13194169 :BAN00033: 33 0.433467 0.595132 0.00000000 :BAN00034: 34 0.433499 0.595132 0.00000000 :BAN00035: 35 0.681620 0.858782 0.00000000 :BAN00036: 36 0.682892 0.878682 0.00000000 :BAN00037: 37 0.703079 0.917224 0.00000000 Energy to separate low and high energystates: -0.04256 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46274 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5131 6.2678 0.0328 2.1639 4.3492 0.0000 1.3505 1.1953 1.3011 2.4209 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4419 6.0611 -3.4702 0.0580 -0.4599 0.0063 -0.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1322 0.4520 0.1878 6.2098 0.3129 0.0264 0.2320 :VZZ001: EFG INSIDE SPHERE 1 = -0.231086 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2777 1.7602 9.9763 0.0154 0.6071 1.1530 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1544 -0.3979 0.0140 -0.4448 9.9223 -2.2589 0.0002 -2.1100 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1233 0.1541 1.7462 0.1824 0.0540 0.2696 0.0152 0.3038 :VZZ002: EFG INSIDE SPHERE 2 = -8.627782 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.747106482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401614062 Ry :2S 001: 2S -59.324151998 Ry :2PP001: 2P* -51.026453420 Ry :2P 001: 2P -50.109024733 Ry :3S 001: 3S -5.998664519 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 817.797 0.000 0.000 -817.797 :1S 002: 1S -2322.270981079 Ry :2S 002: 2S -355.327216711 Ry :2PP002: 2P* -332.852363505 Ry :2P 002: 2P -312.677423588 Ry :3S 002: 3S -70.071501993 Ry :3PP002: 3P* -60.833641816 Ry :3P 002: 3P -57.073334865 Ry :3DD002: 3D* -40.785196149 Ry :3D 002: 3D -39.998914141 Ry :4S 002: 4S -11.270908362 Ry :4PP002: 4P* -8.097143328 Ry :4P 002: 4P -7.383703235 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.776234 0.000000 14883.024163 14888.800397 :RTO002: 2 114.821833 0.000000 226135.406522 226250.228354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2677747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0297227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3823942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2870201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0217828 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0172306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0074750 :DIS : CHARGE DISTANCE ( 0.0172306 for atom 1 spin 1) 0.0123528 :BIG check (qbig,qrms,qtot) 0.574D-02 0.939D-02 0.124D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37332 DISTAN 0.0007270 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0030952 :REDuction and DMIX in Broyd: 1.0756 0.2000 :INFO : Dynamic rescale 0.608D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9608 Expected 0.0391 Next 0.0177 All 0.9625 :INFO : Bounds 0.899D-01 0.200D+00 0.566D+01 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 6.076 RED 0.961 PRED 0.039 NEXT 0.018 :INFO : DMIXM and Projections 0.899D-01 0.177D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.247D-02 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.282D-02 |PRATT|= 0.167D-01 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3830942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2867797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.941 0.000 0.000 -55.941 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 -55.941 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 -55.941000000 partial forces ------- FeTe.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41000E+00 :EFG001: EFG = -0.25157 *10**21 V / m**2 V20 TOT/SRF= -0.21786 0.01142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12578 0.00000 0.00000 0.12578 0.00000 0.00000 0.00000 0.12578 0.00000 0.00000 0.12578 0.00000 0.00000 0.00000 -0.25157 0.00000 0.00000 -0.25157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10444E+00 :EFG002: EFG = -8.66898 *10**21 V / m**2 V20 TOT/SRF= -7.50756 0.01314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33449 0.00000 0.00000 4.33449 0.00000 0.00000 0.00000 4.33449 0.00000 0.00000 4.33449 0.00000 0.00000 0.00000 -8.66898 0.00000 0.00000 -8.66898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.039 0.000 0.000 777.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384214E-03 :DEN : DENSITY INTEGRALS = -12809.631796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47978 0.63787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21191 -0.47978 -0.73212 v5,v5c,v5x 0.12633 0.63787 -0.51154 :VZERY:v0,v0c,v0x -0.68481 0.00000 -0.68481 v5,v5c,v5x -0.68481 0.00000 -0.68481 :VZERX:v0,v0c,v0x 0.00979 0.71074 -0.70095 v5,v5c,v5x 0.00979 0.71074 -0.70095 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5110578 -3.5110578 -3.5037602 -3.5037602 -3.5030111 :EIG00006: -3.5013914 -2.2605536 -2.2605294 -2.2593396 -2.2592508 :EIG00011: -2.2590072 -2.2590072 -2.2587636 -2.2587636 -2.2576640 :EIG00016: -2.2576221 -0.4899276 -0.3872251 0.0074065 0.1610550 :EIG00021: 0.1965505 0.1965505 0.2183936 0.2819691 0.2819691 :EIG00026: 0.2967682 0.3299263 0.3870466 0.3983004 0.3983004 :EIG00031: 0.4312422 0.4579632 0.5950716 0.5950716 0.6907063 :EIG00036: 0.7971445 0.7995983 0.8624339 0.8624339 0.8685397 :EIG00041: 1.1350553 1.1483443 1.1568858 1.3383337 1.3383337 :EIG00046: 1.3697664 1.4046584 1.4326640 1.4326640 1.4607519 :EIG00051: 1.5470349 1.5470349 1.6402843 1.6982377 1.7045725 :EIG00056: 1.7045725 1.7092105 1.7313274 1.7628053 1.8660800 :EIG00061: 1.9283570 1.9283570 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158797 0.214897 2.00000000 :BAN00023: 23 0.185538 0.234867 2.00000000 :BAN00024: 24 0.213085 0.299581 2.00000000 :BAN00025: 25 0.246167 0.299581 2.00000000 :BAN00026: 26 0.251748 0.335367 2.00000000 :BAN00027: 27 0.275821 0.338264 2.00000000 :BAN00028: 28 0.284722 0.387056 1.97669340 :BAN00029: 29 0.328791 0.404696 1.84890928 :BAN00030: 30 0.329944 0.420563 1.81084585 :BAN00031: 31 0.361160 0.478174 0.23183027 :BAN00032: 32 0.361683 0.490583 0.13171081 :BAN00033: 33 0.433292 0.595072 0.00000000 :BAN00034: 34 0.433325 0.595072 0.00000000 :BAN00035: 35 0.681582 0.858766 0.00000000 :BAN00036: 36 0.682855 0.878658 0.00000000 :BAN00037: 37 0.703032 0.917152 0.00000000 Energy to separate low and high energystates: -0.04259 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87853 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5131 6.2692 0.0328 2.1639 4.3493 0.0000 1.3506 1.1958 1.3013 2.4215 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4420 6.0611 -3.4705 0.0581 -0.4599 0.0063 -0.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1321 0.4520 0.1877 6.2111 0.3127 0.0264 0.2319 :VZZ001: EFG INSIDE SPHERE 1 = -0.223198 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7596 9.9763 0.0154 0.6070 1.1526 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1543 -0.3979 0.0140 -0.4448 9.9223 -2.2590 0.0002 -2.1105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1234 0.1540 1.7456 0.1823 0.0540 0.2693 0.0152 0.3036 :VZZ002: EFG INSIDE SPHERE 2 = -8.635174 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.755635392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401883249 Ry :2S 001: 2S -59.324398812 Ry :2PP001: 2P* -51.026702586 Ry :2P 001: 2P -50.109273714 Ry :3S 001: 3S -5.998917071 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 829.105 0.000 0.000 -829.105 :1S 002: 1S -2322.271225524 Ry :2S 002: 2S -355.327444506 Ry :2PP002: 2P* -332.852594926 Ry :2P 002: 2P -312.677653922 Ry :3S 002: 3S -70.071690078 Ry :3PP002: 3P* -60.833831633 Ry :3P 002: 3P -57.073522688 Ry :3DD002: 3D* -40.785389384 Ry :3D 002: 3D -39.999106710 Ry :4S 002: 4S -11.271024481 Ry :4PP002: 4P* -8.097254363 Ry :4P 002: 4P -7.383810222 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777362 0.000000 14883.024482 14888.801844 :RTO002: 2 114.826780 0.000000 226135.413848 226250.240628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0291730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3830942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2867797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0160825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069351 :DIS : CHARGE DISTANCE ( 0.0160825 for atom 1 spin 1) 0.0115088 :BIG check (qbig,qrms,qtot) 0.536D-02 0.876D-02 0.115D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37300 DISTAN 0.0006747 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0028867 :REDuction and DMIX in Broyd: 1.0772 0.2000 :INFO : Dynamic rescale 0.607D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9303 Expected 0.0177 Next 0.0202 All 0.9325 :INFO : Bounds 0.964D-01 0.200D+00 0.495D+01 0.964D-01 :DIRM : MEMORY 8/8 RESCALE 6.075 RED 0.930 PRED 0.018 NEXT 0.020 :INFO : DMIXM and Projections 0.964D-01 0.202D-01 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.246D-02 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.690D-03 |PRATT|= 0.167D-01 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3831501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2867563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.066 0.000 0.000 -52.066 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.066 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.066000000 partial forces ------- FeTe.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41000E+00 :EFG001: EFG = -0.25113 *10**21 V / m**2 V20 TOT/SRF= -0.21749 0.01143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12557 0.00000 0.00000 0.12557 0.00000 0.00000 0.00000 0.12557 0.00000 0.00000 0.12557 0.00000 0.00000 0.00000 -0.25113 0.00000 0.00000 -0.25113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10444E+00 :EFG002: EFG = -8.66851 *10**21 V / m**2 V20 TOT/SRF= -7.50715 0.01314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33425 0.00000 0.00000 4.33425 0.00000 0.00000 0.00000 4.33425 0.00000 0.00000 4.33425 0.00000 0.00000 0.00000 -8.66851 0.00000 0.00000 -8.66851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.851 0.000 0.000 776.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448467E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448467E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384384E-03 :DEN : DENSITY INTEGRALS = -12809.630916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47979 0.63787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21192 -0.47979 -0.73213 v5,v5c,v5x 0.12633 0.63787 -0.51154 :VZERY:v0,v0c,v0x -0.68482 0.00000 -0.68482 v5,v5c,v5x -0.68482 0.00000 -0.68482 :VZERX:v0,v0c,v0x 0.00979 0.71075 -0.70095 v5,v5c,v5x 0.00979 0.71075 -0.70095 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5110665 -3.5110665 -3.5037689 -3.5037689 -3.5030220 :EIG00006: -3.5014023 -2.2605593 -2.2605350 -2.2593452 -2.2592564 :EIG00011: -2.2590125 -2.2590125 -2.2587690 -2.2587690 -2.2576692 :EIG00016: -2.2576273 -0.4899279 -0.3872254 0.0074053 0.1610516 :EIG00021: 0.1965450 0.1965450 0.2183871 0.2819656 0.2819656 :EIG00026: 0.2967602 0.3299176 0.3870392 0.3982946 0.3982946 :EIG00031: 0.4312339 0.4579609 0.5950678 0.5950678 0.6907063 :EIG00036: 0.7971438 0.7995954 0.8624329 0.8624329 0.8685379 :EIG00041: 1.1350541 1.1483438 1.1568833 1.3383340 1.3383340 :EIG00046: 1.3697657 1.4046577 1.4326628 1.4326628 1.4607528 :EIG00051: 1.5470331 1.5470331 1.6402834 1.6982353 1.7045725 :EIG00056: 1.7045725 1.7092100 1.7313257 1.7628060 1.8660803 :EIG00061: 1.9283562 1.9283562 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158796 0.214894 2.00000000 :BAN00023: 23 0.185535 0.234864 2.00000000 :BAN00024: 24 0.213081 0.299576 2.00000000 :BAN00025: 25 0.246165 0.299576 2.00000000 :BAN00026: 26 0.251741 0.335359 2.00000000 :BAN00027: 27 0.275815 0.338256 2.00000000 :BAN00028: 28 0.284716 0.387048 1.97669034 :BAN00029: 29 0.328783 0.404693 1.84891932 :BAN00030: 30 0.329937 0.420559 1.81085209 :BAN00031: 31 0.361151 0.478169 0.23183467 :BAN00032: 32 0.361674 0.490578 0.13170359 :BAN00033: 33 0.433284 0.595068 0.00000000 :BAN00034: 34 0.433318 0.595068 0.00000000 :BAN00035: 35 0.681580 0.858764 0.00000000 :BAN00036: 36 0.682853 0.878656 0.00000000 :BAN00037: 37 0.703029 0.917151 0.00000000 Energy to separate low and high energystates: -0.04259 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5131 6.2692 0.0328 2.1639 4.3492 0.0000 1.3506 1.1958 1.3013 2.4215 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4420 6.0611 -3.4705 0.0581 -0.4599 0.0063 -0.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1321 0.4520 0.1877 6.2111 0.3127 0.0264 0.2319 :VZZ001: EFG INSIDE SPHERE 1 = -0.223913 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7596 9.9763 0.0154 0.6070 1.1526 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1543 -0.3979 0.0140 -0.4448 9.9223 -2.2590 0.0002 -2.1105 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1234 0.1540 1.7456 0.1823 0.0540 0.2693 0.0152 0.3036 :VZZ002: EFG INSIDE SPHERE 2 = -8.635566 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.755976801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401842408 Ry :2S 001: 2S -59.324383941 Ry :2PP001: 2P* -51.026684317 Ry :2P 001: 2P -50.109255749 Ry :3S 001: 3S -5.998926759 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 828.991 0.000 0.000 -828.991 :1S 002: 1S -2322.271245650 Ry :2S 002: 2S -355.327462180 Ry :2PP002: 2P* -332.852613120 Ry :2P 002: 2P -312.677671961 Ry :3S 002: 3S -70.071702891 Ry :3PP002: 3P* -60.833844653 Ry :3P 002: 3P -57.073535498 Ry :3DD002: 3D* -40.785402799 Ry :3D 002: 3D -39.999120051 Ry :4S 002: 4S -11.271031559 Ry :4PP002: 4P* -8.097261130 Ry :4P 002: 4P -7.383816730 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777373 0.000000 14883.023918 14888.801292 :RTO002: 2 114.826813 0.000000 226135.414510 226250.241323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0291573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3831501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2867563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0160076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0069180 :DIS : CHARGE DISTANCE ( 0.0160076 for atom 1 spin 1) 0.0114628 :BIG check (qbig,qrms,qtot) 0.534D-02 0.872D-02 0.115D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37298 DISTAN 0.0006735 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0028770 :REDuction and DMIX in Broyd: 1.0773 0.2000 :INFO : Dynamic rescale 0.607D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9974 Expected 0.0202 Next 0.0176 All 0.9967 :INFO : Bounds 0.968D-01 0.200D+00 0.567D+01 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 6.074 RED 0.997 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.968D-01 0.176D-01 :DIRP : |BROYD|= 0.687D-03 |PRATT|= 0.246D-02 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.167D-01 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3828404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2869034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.140 0.000 0.000 -52.140 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.140 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.140000000 partial forces ------- FeTe.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40998E+00 :EFG001: EFG = -0.25161 *10**21 V / m**2 V20 TOT/SRF= -0.21790 0.01139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12580 0.00000 0.00000 0.12580 0.00000 0.00000 0.00000 0.12580 0.00000 0.00000 0.12580 0.00000 0.00000 0.00000 -0.25161 0.00000 0.00000 -0.25161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10443E+00 :EFG002: EFG = -8.67489 *10**21 V / m**2 V20 TOT/SRF= -7.51268 0.01315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33745 0.00000 0.00000 4.33745 0.00000 0.00000 0.00000 4.33745 0.00000 0.00000 4.33745 0.00000 0.00000 0.00000 -8.67489 0.00000 0.00000 -8.67489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.233 0.000 0.000 777.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383544E-03 :DEN : DENSITY INTEGRALS = -12809.635342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47974 0.63787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21185 -0.47974 -0.73211 v5,v5c,v5x 0.12632 0.63787 -0.51155 :VZERY:v0,v0c,v0x -0.68481 0.00000 -0.68481 v5,v5c,v5x -0.68481 0.00000 -0.68481 :VZERX:v0,v0c,v0x 0.00978 0.71073 -0.70095 v5,v5c,v5x 0.00978 0.71073 -0.70095 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5109937 -3.5109937 -3.5036957 -3.5036957 -3.5029434 :EIG00006: -3.5013236 -2.2605462 -2.2605219 -2.2593323 -2.2592435 :EIG00011: -2.2589999 -2.2589999 -2.2587564 -2.2587564 -2.2576570 :EIG00016: -2.2576150 -0.4899295 -0.3872279 0.0074125 0.1610851 :EIG00021: 0.1965861 0.1965861 0.2184444 0.2819902 0.2819902 :EIG00026: 0.2968151 0.3299795 0.3871038 0.3983372 0.3983372 :EIG00031: 0.4313033 0.4579689 0.5950891 0.5950891 0.6907074 :EIG00036: 0.7971550 0.7996119 0.8624408 0.8624408 0.8685451 :EIG00041: 1.1350617 1.1483469 1.1568934 1.3383359 1.3383359 :EIG00046: 1.3697617 1.4046577 1.4326636 1.4326636 1.4607480 :EIG00051: 1.5470411 1.5470411 1.6402837 1.6982426 1.7045708 :EIG00056: 1.7045708 1.7092160 1.7313367 1.7628028 1.8660809 :EIG00061: 1.9283622 1.9283622 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158809 0.214916 2.00000000 :BAN00023: 23 0.185555 0.234887 2.00000000 :BAN00024: 24 0.213101 0.299612 2.00000000 :BAN00025: 25 0.246172 0.299612 2.00000000 :BAN00026: 26 0.251796 0.335407 2.00000000 :BAN00027: 27 0.275863 0.338306 2.00000000 :BAN00028: 28 0.284766 0.387113 1.97672922 :BAN00029: 29 0.328845 0.404710 1.84880769 :BAN00030: 30 0.329998 0.420591 1.81080716 :BAN00031: 31 0.361220 0.478203 0.23188243 :BAN00032: 32 0.361742 0.490608 0.13177350 :BAN00033: 33 0.433342 0.595089 0.00000000 :BAN00034: 34 0.433375 0.595089 0.00000000 :BAN00035: 35 0.681595 0.858774 0.00000000 :BAN00036: 36 0.682868 0.878666 0.00000000 :BAN00037: 37 0.703049 0.917162 0.00000000 Energy to separate low and high energystates: -0.04259 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87858 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46260 :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: 0.4453 6.5132 6.2688 0.0328 2.1639 4.3493 0.0000 1.3506 1.1957 1.3013 2.4213 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4420 6.0611 -3.4704 0.0581 -0.4599 0.0063 -0.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1321 0.4520 0.1877 6.2107 0.3128 0.0264 0.2319 :VZZ001: EFG INSIDE SPHERE 1 = -0.221360 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7597 9.9763 0.0154 0.6070 1.1527 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1543 -0.3979 0.0140 -0.4448 9.9223 -2.2590 0.0002 -2.1106 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1234 0.1540 1.7457 0.1823 0.0540 0.2694 0.0152 0.3037 :VZZ002: EFG INSIDE SPHERE 2 = -8.632146 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.753935168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401970348 Ry :2S 001: 2S -59.324405956 Ry :2PP001: 2P* -51.026720156 Ry :2P 001: 2P -50.109290348 Ry :3S 001: 3S -5.998850154 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 829.145 0.000 0.000 -829.145 :1S 002: 1S -2322.271172143 Ry :2S 002: 2S -355.327399278 Ry :2PP002: 2P* -332.852547978 Ry :2P 002: 2P -312.677607487 Ry :3S 002: 3S -70.071660668 Ry :3PP002: 3P* -60.833801555 Ry :3P 002: 3P -57.073493278 Ry :3DD002: 3D* -40.785358038 Ry :3D 002: 3D -39.999075601 Ry :4S 002: 4S -11.271012465 Ry :4PP002: 4P* -8.097243260 Ry :4P 002: 4P -7.383799882 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777220 0.000000 14883.026134 14888.803354 :RTO002: 2 114.827032 0.000000 226135.411784 226250.238816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2688683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0293196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3828404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2869034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0165216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0070896 :DIS : CHARGE DISTANCE ( 0.0165216 for atom 1 spin 1) 0.0118056 :BIG check (qbig,qrms,qtot) 0.551D-02 0.899D-02 0.118D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37306 DISTAN 0.0006889 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0029545 :REDuction and DMIX in Broyd: 1.0767 0.2000 :INFO : Dynamic rescale 0.608D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 1.0249 Expected 0.0176 Next 0.0175 All 1.0268 :INFO : Bounds 0.942D-01 0.200D+00 0.572D+01 0.942D-01 :DIRM : MEMORY 8/8 RESCALE 6.076 RED 1.025 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.942D-01 0.175D-01 :DIRP : |BROYD|= 0.739D-04 |PRATT|= 0.245D-02 ANGLE= 117.2 DEGREES :DIRB : |BROYD|= 0.400D-03 |PRATT|= 0.167D-01 ANGLE= 110.0 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3828314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2869179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.912 0.000 0.000 -51.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.912 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.912000000 partial forces ------- FeTe.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40999E+00 :EFG001: EFG = -0.25194 *10**21 V / m**2 V20 TOT/SRF= -0.21819 0.01140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12597 0.00000 0.00000 0.12597 0.00000 0.00000 0.00000 0.12597 0.00000 0.00000 0.12597 0.00000 0.00000 0.00000 -0.25194 0.00000 0.00000 -0.25194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10443E+00 :EFG002: EFG = -8.67262 *10**21 V / m**2 V20 TOT/SRF= -7.51071 0.01315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33631 0.00000 0.00000 4.33631 0.00000 0.00000 0.00000 4.33631 0.00000 0.00000 4.33631 0.00000 0.00000 0.00000 -8.67262 0.00000 0.00000 -8.67262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.717 0.000 0.000 777.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383485E-03 :DEN : DENSITY INTEGRALS = -12809.635590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47973 0.63787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21184 -0.47973 -0.73211 v5,v5c,v5x 0.12632 0.63787 -0.51155 :VZERY:v0,v0c,v0x -0.68481 0.00000 -0.68481 v5,v5c,v5x -0.68481 0.00000 -0.68481 :VZERX:v0,v0c,v0x 0.00978 0.71073 -0.70095 v5,v5c,v5x 0.00978 0.71073 -0.70095 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5109777 -3.5109777 -3.5036796 -3.5036796 -3.5029289 :EIG00006: -3.5013090 -2.2605512 -2.2605270 -2.2593373 -2.2592485 :EIG00011: -2.2590051 -2.2590051 -2.2587616 -2.2587616 -2.2576623 :EIG00016: -2.2576204 -0.4899316 -0.3872308 0.0074144 0.1610939 :EIG00021: 0.1965941 0.1965941 0.2184582 0.2819942 0.2819942 :EIG00026: 0.2968252 0.3299908 0.3871189 0.3983457 0.3983457 :EIG00031: 0.4313190 0.4579692 0.5950916 0.5950916 0.6907075 :EIG00036: 0.7971579 0.7996145 0.8624434 0.8624434 0.8685453 :EIG00041: 1.1350633 1.1483483 1.1568947 1.3383376 1.3383376 :EIG00046: 1.3697595 1.4046567 1.4326623 1.4326623 1.4607469 :EIG00051: 1.5470417 1.5470417 1.6402837 1.6982422 1.7045703 :EIG00056: 1.7045703 1.7092176 1.7313386 1.7628030 1.8660817 :EIG00061: 1.9283643 1.9283643 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158812 0.214920 2.00000000 :BAN00023: 23 0.185558 0.234891 2.00000000 :BAN00024: 24 0.213104 0.299619 2.00000000 :BAN00025: 25 0.246172 0.299619 2.00000000 :BAN00026: 26 0.251808 0.335415 2.00000000 :BAN00027: 27 0.275873 0.338315 2.00000000 :BAN00028: 28 0.284777 0.387128 1.97673942 :BAN00029: 29 0.328859 0.404713 1.84877152 :BAN00030: 30 0.330012 0.420598 1.81079443 :BAN00031: 31 0.361234 0.478209 0.23190610 :BAN00032: 32 0.361756 0.490613 0.13178853 :BAN00033: 33 0.433354 0.595092 0.00000000 :BAN00034: 34 0.433387 0.595092 0.00000000 :BAN00035: 35 0.681598 0.858775 0.00000000 :BAN00036: 36 0.682871 0.878668 0.00000000 :BAN00037: 37 0.703053 0.917164 0.00000000 Energy to separate low and high energystates: -0.04259 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5132 6.2687 0.0328 2.1639 4.3493 0.0000 1.3506 1.1957 1.3012 2.4212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4420 6.0611 -3.4704 0.0581 -0.4599 0.0063 -0.7435 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1321 0.4520 0.1877 6.2107 0.3128 0.0264 0.2319 :VZZ001: EFG INSIDE SPHERE 1 = -0.221511 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2778 1.7598 9.9763 0.0154 0.6070 1.1527 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1543 -0.3979 0.0140 -0.4448 9.9223 -2.2590 0.0002 -2.1106 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1234 0.1540 1.7458 0.1823 0.0540 0.2694 0.0152 0.3037 :VZZ002: EFG INSIDE SPHERE 2 = -8.631394 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.753677493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.401981274 Ry :2S 001: 2S -59.324400188 Ry :2PP001: 2P* -51.026716487 Ry :2P 001: 2P -50.109286495 Ry :3S 001: 3S -5.998834210 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 829.521 0.000 0.000 -829.521 :1S 002: 1S -2322.271168805 Ry :2S 002: 2S -355.327397402 Ry :2PP002: 2P* -332.852545762 Ry :2P 002: 2P -312.677605370 Ry :3S 002: 3S -70.071662227 Ry :3PP002: 3P* -60.833802967 Ry :3P 002: 3P -57.073494836 Ry :3DD002: 3D* -40.785359153 Ry :3D 002: 3D -39.999076767 Ry :4S 002: 4S -11.271017314 Ry :4PP002: 4P* -8.097248197 Ry :4P 002: 4P -7.383804907 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.777160 0.000000 14883.026399 14888.803558 :RTO002: 2 114.827307 0.000000 226135.411385 226250.238692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0293666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3828314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2869179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0216664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0166199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0071419 :DIS : CHARGE DISTANCE ( 0.0166199 for atom 1 spin 1) 0.0118809 :BIG check (qbig,qrms,qtot) 0.554D-02 0.904D-02 0.119D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37303 DISTAN 0.0006939 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0029716 :REDuction and DMIX in Broyd: 1.0765 0.2000 :INFO : Dynamic rescale 0.606D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0065 Expected 0.0175 Next 0.0153 All 1.0058 :INFO : Bounds 0.937D-01 0.200D+00 0.653D+01 0.937D-01 :DIRM : MEMORY 8/8 RESCALE 6.064 RED 1.007 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.937D-01 0.153D-01 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.245D-02 ANGLE= 52.9 DEGREES :DIRB : |BROYD|= 0.511D-02 |PRATT|= 0.167D-01 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3833266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2865210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0218158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.804 0.000 0.000 -51.804 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.804 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.804000000 partial forces ------- FeTe.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40995E+00 :EFG001: EFG = -0.25196 *10**21 V / m**2 V20 TOT/SRF= -0.21821 0.01132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12598 0.00000 0.00000 0.12598 0.00000 0.00000 0.00000 0.12598 0.00000 0.00000 0.12598 0.00000 0.00000 0.00000 -0.25196 0.00000 0.00000 -0.25196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10450E+00 :EFG002: EFG = -8.67545 *10**21 V / m**2 V20 TOT/SRF= -7.51316 0.01317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33773 0.00000 0.00000 4.33773 0.00000 0.00000 0.00000 4.33773 0.00000 0.00000 4.33773 0.00000 0.00000 0.00000 -8.67545 0.00000 0.00000 -8.67545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 773.315 0.000 0.000 773.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384386E-03 :DEN : DENSITY INTEGRALS = -12809.628871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47996 0.63793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21210 -0.47996 -0.73214 v5,v5c,v5x 0.12639 0.63793 -0.51154 :VZERY:v0,v0c,v0x -0.68482 0.00000 -0.68482 v5,v5c,v5x -0.68482 0.00000 -0.68482 :VZERX:v0,v0c,v0x 0.00981 0.71076 -0.70095 v5,v5c,v5x 0.00981 0.71076 -0.70095 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5075 E(BOTTOM)= -3.530 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5113396 -3.5113396 -3.5040440 -3.5040440 -3.5032714 :EIG00006: -3.5016522 -2.2604469 -2.2604226 -2.2592330 -2.2591443 :EIG00011: -2.2589012 -2.2589012 -2.2586576 -2.2586576 -2.2575577 :EIG00016: -2.2575158 -0.4898934 -0.3871793 0.0073852 0.1609109 :EIG00021: 0.1964173 0.1964173 0.2181685 0.2819013 0.2819013 :EIG00026: 0.2965985 0.3297319 0.3867883 0.3981577 0.3981577 :EIG00031: 0.4309747 0.4579673 0.5950279 0.5950279 0.6907098 :EIG00036: 0.7970884 0.7995593 0.8624048 0.8624048 0.8685430 :EIG00041: 1.1350299 1.1483269 1.1568760 1.3383121 1.3383121 :EIG00046: 1.3698083 1.4046749 1.4326894 1.4326894 1.4607697 :EIG00051: 1.5470292 1.5470292 1.6402993 1.6982520 1.7045830 :EIG00056: 1.7045830 1.7091869 1.7312955 1.7628113 1.8660686 :EIG00061: 1.9283271 1.9283271 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158753 0.214837 2.00000000 :BAN00023: 23 0.185488 0.234793 2.00000000 :BAN00024: 24 0.213041 0.299468 2.00000000 :BAN00025: 25 0.246165 0.299468 2.00000000 :BAN00026: 26 0.251554 0.335231 2.00000000 :BAN00027: 27 0.275656 0.338120 2.00000000 :BAN00028: 28 0.284537 0.386797 1.97651249 :BAN00029: 29 0.328563 0.404660 1.84955157 :BAN00030: 30 0.329711 0.420454 1.81105114 :BAN00031: 31 0.360924 0.478071 0.23143616 :BAN00032: 32 0.361447 0.490497 0.13144865 :BAN00033: 33 0.433095 0.595028 0.00000000 :BAN00034: 34 0.433130 0.595028 0.00000000 :BAN00035: 35 0.681533 0.858750 0.00000000 :BAN00036: 36 0.682807 0.878642 0.00000000 :BAN00037: 37 0.702973 0.917115 0.00000000 Energy to separate low and high energystates: -0.04261 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87831 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4454 6.5131 6.2707 0.0328 2.1639 4.3492 0.0000 1.3509 1.1961 1.3016 2.4222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0787 -0.4419 6.0612 -3.4707 0.0581 -0.4599 0.0063 -0.7434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3666 0.1320 0.4520 0.1876 6.2127 0.3125 0.0264 0.2318 :VZZ001: EFG INSIDE SPHERE 1 = -0.221336 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2777 1.7589 9.9763 0.0154 0.6068 1.1521 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1542 -0.3979 0.0140 -0.4447 9.9223 -2.2589 0.0002 -2.1103 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1235 0.1539 1.7449 0.1822 0.0539 0.2691 0.0152 0.3034 :VZZ002: EFG INSIDE SPHERE 2 = -8.648478 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.759708073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.402168484 Ry :2S 001: 2S -59.324726282 Ry :2PP001: 2P* -51.027025839 Ry :2P 001: 2P -50.109597321 Ry :3S 001: 3S -5.999201033 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 826.257 0.000 0.000 -826.257 :1S 002: 1S -2322.271110732 Ry :2S 002: 2S -355.327329823 Ry :2PP002: 2P* -332.852480412 Ry :2P 002: 2P -312.677539368 Ry :3S 002: 3S -70.071572397 Ry :3PP002: 3P* -60.833714067 Ry :3P 002: 3P -57.073405053 Ry :3DD002: 3D* -40.785272181 Ry :3D 002: 3D -39.998989473 Ry :4S 002: 4S -11.270911720 Ry :4PP002: 4P* -8.097142601 Ry :4P 002: 4P -7.383699186 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.778088 0.000000 14883.025421 14888.803508 :RTO002: 2 114.822295 0.000000 226135.413596 226250.235891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0283956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3833266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2865210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0218158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0144655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061146 :DIS : CHARGE DISTANCE ( 0.0144655 for atom 1 spin 1) 0.0102901 :BIG check (qbig,qrms,qtot) 0.482D-02 0.785D-02 0.103D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37322 DISTAN 0.0005944 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0025832 :REDuction and DMIX in Broyd: 1.0796 0.2000 :INFO : Dynamic rescale 0.638D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.8630 Expected 0.0153 Next 0.0656 All 0.8690 :INFO : Bounds 0.108D+00 0.200D+00 0.152D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 6.380 RED 0.863 PRED 0.015 NEXT 0.066 :INFO : DMIXM and Projections 0.108D+00 0.656D-01 :DIRP : |BROYD|= 0.769D-02 |PRATT|= 0.254D-02 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.349D-01 |PRATT|= 0.167D-01 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3871038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2838324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.264242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.942 0.000 0.000 -52.942 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.942 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.942000000 partial forces ------- FeTe.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40973E+00 :EFG001: EFG = -0.25112 *10**21 V / m**2 V20 TOT/SRF= -0.21748 0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12556 0.00000 0.00000 0.12556 0.00000 0.00000 0.00000 0.12556 0.00000 0.00000 0.12556 0.00000 0.00000 0.00000 -0.25112 0.00000 0.00000 -0.25112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10495E+00 :EFG002: EFG = -8.67013 *10**21 V / m**2 V20 TOT/SRF= -7.50855 0.01327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33506 0.00000 0.00000 4.33506 0.00000 0.00000 0.00000 4.33506 0.00000 0.00000 4.33506 0.00000 0.00000 0.00000 -8.67013 0.00000 0.00000 -8.67013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 755.394 0.000 0.000 755.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391090E-03 :DEN : DENSITY INTEGRALS = -12809.571686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48146 0.63839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21383 -0.48146 -0.73237 v5,v5c,v5x 0.12688 0.63839 -0.51151 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.00998 0.71101 -0.70102 v5,v5c,v5x 0.00998 0.71101 -0.70102 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5137556 -3.5137556 -3.5064676 -3.5064676 -3.5055963 :EIG00006: -3.5039794 -2.2598730 -2.2598484 -2.2586580 -2.2585694 :EIG00011: -2.2583294 -2.2583294 -2.2580853 -2.2580853 -2.2569814 :EIG00016: -2.2569393 -0.4896838 -0.3868937 0.0071897 0.1596903 :EIG00021: 0.1952033 0.1952033 0.2162434 0.2812348 0.2812348 :EIG00026: 0.2950605 0.3279697 0.3845901 0.3968947 0.3968947 :EIG00031: 0.4286850 0.4579504 0.5945701 0.5945701 0.6906956 :EIG00036: 0.7966090 0.7991750 0.8621529 0.8621529 0.8684965 :EIG00041: 1.1348011 1.1481984 1.1567504 1.3381343 1.3381343 :EIG00046: 1.3701241 1.4047813 1.4328535 1.4328535 1.4608915 :EIG00051: 1.5469312 1.5469312 1.6404045 1.6982976 1.7046579 :EIG00056: 1.7046579 1.7089594 1.7309976 1.7628547 1.8659777 :EIG00061: 1.9280868 1.9280868 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158357 0.214267 2.00000000 :BAN00023: 23 0.184981 0.232951 2.00000000 :BAN00024: 24 0.212594 0.298418 2.00000000 :BAN00025: 25 0.245942 0.298418 2.00000000 :BAN00026: 26 0.249852 0.333774 2.00000000 :BAN00027: 27 0.274199 0.336803 2.00000000 :BAN00028: 28 0.282930 0.384599 1.97483935 :BAN00029: 29 0.326581 0.404297 1.85483978 :BAN00030: 30 0.327699 0.419480 1.81260939 :BAN00031: 31 0.358839 0.477141 0.22850543 :BAN00032: 32 0.359368 0.489704 0.12920605 :BAN00033: 33 0.431357 0.594570 0.00000000 :BAN00034: 34 0.431403 0.594570 0.00000000 :BAN00035: 35 0.681094 0.858573 0.00000000 :BAN00036: 36 0.682378 0.878458 0.00000000 :BAN00037: 37 0.702444 0.916771 0.00000000 Energy to separate low and high energystates: -0.04281 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87648 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.284865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4457 6.5128 6.2843 0.0327 2.1637 4.3491 0.0000 1.3529 1.1991 1.3036 2.4287 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4730 0.0583 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3668 0.1314 0.4515 0.1868 6.2260 0.3108 0.0264 0.2307 :VZZ001: EFG INSIDE SPHERE 1 = -0.230340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7530 9.9761 0.0153 0.6050 1.1480 0.0000 1.9957 1.9934 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0141 -0.4442 9.9223 -2.2583 0.0002 -2.1090 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1533 1.7389 0.1816 0.0538 0.2675 0.0151 0.3019 :VZZ002: EFG INSIDE SPHERE 2 = -8.758235 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.803153413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.0927211998 = 25.9065649919 sum_i Sigma_oo(i)*n(i)/2= 80.2484210184 *n/2= 80.1414564876 :EORB -0.742150463756 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.403403208 Ry :2S 001: 2S -59.326881224 Ry :2PP001: 2P* -51.029069335 Ry :2P 001: 2P -50.111650654 Ry :3S 001: 3S -6.001661716 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 813.376 0.000 0.000 -813.376 :1S 002: 1S -2322.270844397 Ry :2S 002: 2S -355.327003973 Ry :2PP002: 2P* -332.852168220 Ry :2P 002: 2P -312.677223157 Ry :3S 002: 3S -70.071110733 Ry :3PP002: 3P* -60.833258093 Ry :3P 002: 3P -57.072943584 Ry :3DD002: 3D* -40.784827863 Ry :3D 002: 3D -39.998543171 Ry :4S 002: 4S -11.270340414 Ry :4PP002: 4P* -8.096569393 Ry :4P 002: 4P -7.383123822 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.784060 0.000000 14883.018522 14888.802582 :RTO002: 2 114.793760 0.000000 226135.428212 226250.221972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3814085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2843433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0220673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3871038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2838324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005393 :DIS : CHARGE DISTANCE ( 0.0019033 for atom 1 spin 1) 0.0012213 :BIG check (qbig,qrms,qtot) 0.634D-03 0.989D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37403 DISTAN 0.0001153 :CHARG: CLM CHARGE TOTAL 4.78519 DISTAN 0.0003425 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.623D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.1662 Expected 0.0656 Next 0.5959 All 0.1343 :INFO : Bounds 0.216D+00 0.200D+00 0.168D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 6.233 RED 0.166 PRED 0.066 NEXT 0.596 :INFO : DMIXM and Projections 0.168D+00 0.596D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.751D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.913D-02 |PRATT|= 0.349D-02 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3875274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0224758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.982 0.000 0.000 -57.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -57.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -57.982000000 partial forces ------- FeTe.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40974E+00 :EFG001: EFG = -0.26271 *10**21 V / m**2 V20 TOT/SRF= -0.22751 0.01108 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13136 0.00000 0.00000 0.13136 0.00000 0.00000 0.00000 0.13136 0.00000 0.00000 0.13136 0.00000 0.00000 0.00000 -0.26271 0.00000 0.00000 -0.26271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10492E+00 :EFG002: EFG = -8.59500 *10**21 V / m**2 V20 TOT/SRF= -7.44349 0.01331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29750 0.00000 0.00000 4.29750 0.00000 0.00000 0.00000 4.29750 0.00000 0.00000 4.29750 0.00000 0.00000 0.00000 -8.59500 0.00000 0.00000 -8.59500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 768.442 0.000 0.000 768.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390314E-03 :DEN : DENSITY INTEGRALS = -12809.564417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48139 0.63839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21378 -0.48139 -0.73239 v5,v5c,v5x 0.12690 0.63839 -0.51149 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.00998 0.71104 -0.70105 v5,v5c,v5x 0.00998 0.71104 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5137862 -3.5137862 -3.5064991 -3.5064991 -3.5056559 :EIG00006: -3.5040392 -2.2598989 -2.2598743 -2.2586823 -2.2585936 :EIG00011: -2.2583628 -2.2583628 -2.2581187 -2.2581187 -2.2570177 :EIG00016: -2.2569756 -0.4897037 -0.3869271 0.0072129 0.1597063 :EIG00021: 0.1951907 0.1951907 0.2162626 0.2812167 0.2812167 :EIG00026: 0.2950431 0.3279452 0.3845869 0.3968834 0.3968834 :EIG00031: 0.4286802 0.4579594 0.5945414 0.5945414 0.6906930 :EIG00036: 0.7965894 0.7991738 0.8621876 0.8621876 0.8684928 :EIG00041: 1.1347972 1.1482135 1.1567701 1.3381503 1.3381503 :EIG00046: 1.3701254 1.4047685 1.4328475 1.4328475 1.4608788 :EIG00051: 1.5469304 1.5469304 1.6404252 1.6982995 1.7046563 :EIG00056: 1.7046563 1.7089584 1.7309892 1.7628667 1.8659824 :EIG00061: 1.9281005 1.9281005 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158372 0.214268 2.00000000 :BAN00023: 23 0.184968 0.232966 2.00000000 :BAN00024: 24 0.212589 0.298398 2.00000000 :BAN00025: 25 0.245957 0.298398 2.00000000 :BAN00026: 26 0.249854 0.333750 2.00000000 :BAN00027: 27 0.274199 0.336788 2.00000000 :BAN00028: 28 0.282933 0.384596 1.97483559 :BAN00029: 29 0.326573 0.404301 1.85479049 :BAN00030: 30 0.327695 0.419470 1.81259138 :BAN00031: 31 0.358819 0.477127 0.22860065 :BAN00032: 32 0.359348 0.489691 0.12918188 :BAN00033: 33 0.431338 0.594541 0.00000000 :BAN00034: 34 0.431383 0.594541 0.00000000 :BAN00035: 35 0.681087 0.858577 0.00000000 :BAN00036: 36 0.682371 0.878462 0.00000000 :BAN00037: 37 0.702462 0.916778 0.00000000 Energy to separate low and high energystates: -0.04279 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46311 :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: 0.4462 6.5141 6.2691 0.0328 2.1640 4.3501 0.0000 1.3489 1.1937 1.3000 2.4265 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4731 0.0583 -0.4594 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1321 0.4528 0.1866 6.2107 0.3110 0.0265 0.2307 :VZZ001: EFG INSIDE SPHERE 1 = -0.322181 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7585 9.9763 0.0153 0.6063 1.1523 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0141 -0.4442 9.9223 -2.2583 0.0002 -2.1091 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1536 1.7445 0.1815 0.0540 0.2681 0.0151 0.3019 :VZZ002: EFG INSIDE SPHERE 2 = -8.464506 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.801305297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404340468 Ry :2S 001: 2S -59.327345171 Ry :2PP001: 2P* -51.029595018 Ry :2P 001: 2P -50.112170894 Ry :3S 001: 3S -6.001706991 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 823.732 0.000 0.000 -823.732 :1S 002: 1S -2322.270647800 Ry :2S 002: 2S -355.326842546 Ry :2PP002: 2P* -332.851998547 Ry :2P 002: 2P -312.677055895 Ry :3S 002: 3S -70.071034627 Ry :3PP002: 3P* -60.833178303 Ry :3P 002: 3P -57.072867561 Ry :3DD002: 3D* -40.784740604 Ry :3D 002: 3D -39.998457226 Ry :4S 002: 4S -11.270357309 Ry :4PP002: 4P* -8.096589458 Ry :4P 002: 4P -7.383146807 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.790325 0.000000 14883.029171 14888.819496 :RTO002: 2 114.798465 0.000000 226135.417581 226250.216045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3968127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0278680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3875274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0224758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050135 :DIS : CHARGE DISTANCE ( 0.0124910 for atom 1 spin 1) 0.0087523 :BIG check (qbig,qrms,qtot) 0.416D-02 0.673D-02 0.875D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37349 DISTAN 0.0004728 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0022440 :REDuction and DMIX in Broyd: 1.0826 0.2000 :INFO : Dynamic rescale 0.627D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 5.4650 Expected 0.5959 Next 0.0805 All 6.4577 :INFO : Bounds 0.839D-01 0.200D+00 0.124D+01 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 6.268 RED 5.465 PRED 0.596 NEXT 0.080 :INFO : DMIXM and Projections 0.839D-01 0.805D-01 :DIRP : |BROYD|= 0.250D-02 |PRATT|= 0.155D-02 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.573D-02 |PRATT|= 0.113D-01 ANGLE= 82.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3870911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.290 0.000 0.000 -55.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -55.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -55.290000000 partial forces ------- FeTe.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40964E+00 :EFG001: EFG = -0.25703 *10**21 V / m**2 V20 TOT/SRF= -0.22260 0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12852 0.00000 0.00000 0.12852 0.00000 0.00000 0.00000 0.12852 0.00000 0.00000 0.12852 0.00000 0.00000 0.00000 -0.25703 0.00000 0.00000 -0.25703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10498E+00 :EFG002: EFG = -8.66757 *10**21 V / m**2 V20 TOT/SRF= -7.50634 0.01332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.33379 0.00000 0.00000 4.33379 0.00000 0.00000 0.00000 4.33379 0.00000 0.00000 4.33379 0.00000 0.00000 0.00000 -8.66757 0.00000 0.00000 -8.66757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 758.636 0.000 0.000 758.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390127E-03 :DEN : DENSITY INTEGRALS = -12809.565860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48156 0.63849 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21393 -0.48156 -0.73236 v5,v5c,v5x 0.12697 0.63849 -0.51152 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.00998 0.71101 -0.70103 v5,v5c,v5x 0.00998 0.71101 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5139395 -3.5139395 -3.5066528 -3.5066528 -3.5057516 :EIG00006: -3.5041350 -2.2598098 -2.2597852 -2.2585948 -2.2585061 :EIG00011: -2.2582694 -2.2582694 -2.2580253 -2.2580253 -2.2569223 :EIG00016: -2.2568802 -0.4896752 -0.3868821 0.0071792 0.1595884 :EIG00021: 0.1951164 0.1951164 0.2160980 0.2811851 0.2811851 :EIG00026: 0.2949667 0.3278576 0.3844205 0.3968085 0.3968085 :EIG00031: 0.4285134 0.4579675 0.5945430 0.5945430 0.6906836 :EIG00036: 0.7965552 0.7991581 0.8621375 0.8621375 0.8685013 :EIG00041: 1.1347843 1.1481934 1.1567628 1.3381099 1.3381099 :EIG00046: 1.3701580 1.4047923 1.4328755 1.4328755 1.4608842 :EIG00051: 1.5469312 1.5469312 1.6404259 1.6983207 1.7046618 :EIG00056: 1.7046618 1.7089308 1.7309755 1.7628474 1.8659623 :EIG00061: 1.9280701 1.9280701 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158327 0.214234 2.00000000 :BAN00023: 23 0.184946 0.232811 2.00000000 :BAN00024: 24 0.212572 0.298340 2.00000000 :BAN00025: 25 0.245803 0.298340 2.00000000 :BAN00026: 26 0.249734 0.333652 2.00000000 :BAN00027: 27 0.274102 0.336729 2.00000000 :BAN00028: 28 0.282813 0.384430 1.97468581 :BAN00029: 29 0.326439 0.404284 1.85535340 :BAN00030: 30 0.327550 0.419408 1.81272675 :BAN00031: 31 0.358696 0.477081 0.22818874 :BAN00032: 32 0.359225 0.489655 0.12904531 :BAN00033: 33 0.431240 0.594543 0.00000000 :BAN00034: 34 0.431287 0.594543 0.00000000 :BAN00035: 35 0.681065 0.858569 0.00000000 :BAN00036: 36 0.682350 0.878452 0.00000000 :BAN00037: 37 0.702417 0.916742 0.00000000 Energy to separate low and high energystates: -0.04282 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87634 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5141 6.2699 0.0328 2.1640 4.3501 0.0000 1.3489 1.1940 1.3002 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0790 -0.4417 6.0613 -3.4732 0.0584 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3673 0.1321 0.4528 0.1865 6.2116 0.3109 0.0264 0.2306 :VZZ001: EFG INSIDE SPHERE 1 = -0.309107 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7580 9.9763 0.0153 0.6061 1.1519 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1535 -0.3976 0.0141 -0.4442 9.9223 -2.2582 0.0002 -2.1091 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1240 0.1536 1.7439 0.1814 0.0540 0.2680 0.0151 0.3018 :VZZ002: EFG INSIDE SPHERE 2 = -8.471590 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.802792545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404036394 Ry :2S 001: 2S -59.327313147 Ry :2PP001: 2P* -51.029528553 Ry :2P 001: 2P -50.112107424 Ry :3S 001: 3S -6.001842557 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 815.674 0.000 0.000 -815.674 :1S 002: 1S -2322.270706093 Ry :2S 002: 2S -355.326879852 Ry :2PP002: 2P* -332.852041140 Ry :2P 002: 2P -312.677096957 Ry :3S 002: 3S -70.071012963 Ry :3PP002: 3P* -60.833159200 Ry :3P 002: 3P -57.072845803 Ry :3DD002: 3D* -40.784726894 Ry :3D 002: 3D -39.998442595 Ry :4S 002: 4S -11.270271217 Ry :4PP002: 4P* -8.096501665 Ry :4P 002: 4P -7.383057332 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.791497 0.000000 14883.024426 14888.815923 :RTO002: 2 114.794681 0.000000 226135.424904 226250.219585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3959510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3870911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0043351 :DIS : CHARGE DISTANCE ( 0.0117014 for atom 1 spin 1) 0.0080182 :BIG check (qbig,qrms,qtot) 0.390D-02 0.624D-02 0.802D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37411 DISTAN 0.0004203 :CHARG: CLM CHARGE TOTAL 4.78519 DISTAN 0.0021050 :REDuction and DMIX in Broyd: 1.0841 0.2000 :INFO : Dynamic rescale 0.632D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9138 Expected 0.0805 Next 0.0750 All 0.9371 :INFO : Bounds 0.895D-01 0.200D+00 0.133D+01 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 6.320 RED 0.914 PRED 0.080 NEXT 0.075 :INFO : DMIXM and Projections 0.895D-01 0.750D-01 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.148D-02 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.453D-02 |PRATT|= 0.113D-01 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3876244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2836148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0225730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.038 0.000 0.000 -57.038 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 -57.038 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 -57.038000000 partial forces ------- FeTe.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40973E+00 :EFG001: EFG = -0.26012 *10**21 V / m**2 V20 TOT/SRF= -0.22527 0.01103 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13006 0.00000 0.00000 0.13006 0.00000 0.00000 0.00000 0.13006 0.00000 0.00000 0.13006 0.00000 0.00000 0.00000 -0.26012 0.00000 0.00000 -0.26012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10496E+00 :EFG002: EFG = -8.60562 *10**21 V / m**2 V20 TOT/SRF= -7.45268 0.01331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30281 0.00000 0.00000 4.30281 0.00000 0.00000 0.00000 4.30281 0.00000 0.00000 4.30281 0.00000 0.00000 0.00000 -8.60562 0.00000 0.00000 -8.60562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 765.240 0.000 0.000 765.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390318E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390318E-03 :DEN : DENSITY INTEGRALS = -12809.563736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48148 0.63841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21389 -0.48148 -0.73240 v5,v5c,v5x 0.12692 0.63841 -0.51149 :VZERY:v0,v0c,v0x -0.68490 0.00000 -0.68490 v5,v5c,v5x -0.68490 0.00000 -0.68490 :VZERX:v0,v0c,v0x 0.00999 0.71105 -0.70105 v5,v5c,v5x 0.00999 0.71105 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5139627 -3.5139627 -3.5066769 -3.5066769 -3.5058270 :EIG00006: -3.5042106 -2.2598264 -2.2598018 -2.2586100 -2.2585212 :EIG00011: -2.2582894 -2.2582894 -2.2580453 -2.2580453 -2.2569437 :EIG00016: -2.2569016 -0.4896805 -0.3868960 0.0071995 0.1596192 :EIG00021: 0.1951063 0.1951063 0.2161248 0.2811727 0.2811727 :EIG00026: 0.2949322 0.3278187 0.3844270 0.3967931 0.3967931 :EIG00031: 0.4285143 0.4579594 0.5945120 0.5945120 0.6906972 :EIG00036: 0.7965555 0.7991458 0.8621701 0.8621701 0.8684928 :EIG00041: 1.1347794 1.1482003 1.1567598 1.3381383 1.3381383 :EIG00046: 1.3701495 1.4047764 1.4328606 1.4328606 1.4608925 :EIG00051: 1.5469256 1.5469256 1.6404293 1.6983043 1.7046614 :EIG00056: 1.7046614 1.7089455 1.7309686 1.7628708 1.8659763 :EIG00061: 1.9280802 1.9280802 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158345 0.214229 2.00000000 :BAN00023: 23 0.184935 0.232832 2.00000000 :BAN00024: 24 0.212559 0.298326 2.00000000 :BAN00025: 25 0.245825 0.298326 2.00000000 :BAN00026: 26 0.249732 0.333617 2.00000000 :BAN00027: 27 0.274095 0.336694 2.00000000 :BAN00028: 28 0.282816 0.384436 1.97470323 :BAN00029: 29 0.326430 0.404276 1.85519084 :BAN00030: 30 0.327549 0.419403 1.81269683 :BAN00031: 31 0.358668 0.477061 0.22839050 :BAN00032: 32 0.359197 0.489635 0.12901860 :BAN00033: 33 0.431211 0.594512 0.00000000 :BAN00034: 34 0.431257 0.594512 0.00000000 :BAN00035: 35 0.681054 0.858566 0.00000000 :BAN00036: 36 0.682338 0.878451 0.00000000 :BAN00037: 37 0.702423 0.916755 0.00000000 Energy to separate low and high energystates: -0.04280 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87634 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5140 6.2701 0.0328 2.1640 4.3501 0.0000 1.3490 1.1939 1.3002 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4732 0.0584 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1321 0.4527 0.1865 6.2117 0.3109 0.0264 0.2306 :VZZ001: EFG INSIDE SPHERE 1 = -0.322985 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7581 9.9763 0.0153 0.6061 1.1519 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0141 -0.4442 9.9223 -2.2583 0.0002 -2.1089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1536 1.7440 0.1814 0.0540 0.2680 0.0151 0.3018 :VZZ002: EFG INSIDE SPHERE 2 = -8.472587 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.803762040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404494453 Ry :2S 001: 2S -59.327546666 Ry :2PP001: 2P* -51.029791319 Ry :2P 001: 2P -50.112367637 Ry :3S 001: 3S -6.001888282 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 821.295 0.000 0.000 -821.295 :1S 002: 1S -2322.270560327 Ry :2S 002: 2S -355.326756126 Ry :2PP002: 2P* -332.851912030 Ry :2P 002: 2P -312.676969414 Ry :3S 002: 3S -70.070948455 Ry :3PP002: 3P* -60.833092113 Ry :3P 002: 3P -57.072781435 Ry :3DD002: 3D* -40.784654466 Ry :3D 002: 3D -39.998371104 Ry :4S 002: 4S -11.270278442 Ry :4PP002: 4P* -8.096511542 Ry :4P 002: 4P -7.383069602 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.790743 0.000000 14883.029519 14888.820261 :RTO002: 2 114.795244 0.000000 226135.416969 226250.212214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0273753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3876244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2836148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0225730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0114330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044966 :DIS : CHARGE DISTANCE ( 0.0114330 for atom 1 spin 1) 0.0079648 :BIG check (qbig,qrms,qtot) 0.381D-02 0.614D-02 0.796D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37367 DISTAN 0.0004260 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0020495 :REDuction and DMIX in Broyd: 1.0842 0.2000 :INFO : Dynamic rescale 0.636D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9937 Expected 0.0750 Next 0.0631 All 0.9743 :INFO : Bounds 0.919D-01 0.200D+00 0.159D+01 0.919D-01 :DIRM : MEMORY 8/8 RESCALE 6.360 RED 0.994 PRED 0.075 NEXT 0.063 :INFO : DMIXM and Projections 0.919D-01 0.631D-01 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.155D-02 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.113D-01 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3872249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 56.055 0.000 0.000 -56.055 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 -56.055 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 -56.055000000 partial forces ------- FeTe.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40980E+00 :EFG001: EFG = -0.24183 *10**21 V / m**2 V20 TOT/SRF= -0.20943 0.01112 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12091 0.00000 0.00000 0.12091 0.00000 0.00000 0.00000 0.12091 0.00000 0.00000 0.12091 0.00000 0.00000 0.00000 -0.24183 0.00000 0.00000 -0.24183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10495E+00 :EFG002: EFG = -8.64359 *10**21 V / m**2 V20 TOT/SRF= -7.48557 0.01324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32179 0.00000 0.00000 4.32179 0.00000 0.00000 0.00000 4.32179 0.00000 0.00000 4.32179 0.00000 0.00000 0.00000 -8.64359 0.00000 0.00000 -8.64359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 759.344 0.000 0.000 759.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389053E-03 :DEN : DENSITY INTEGRALS = -12809.574781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48136 0.63831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21378 -0.48136 -0.73242 v5,v5c,v5x 0.12683 0.63831 -0.51148 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.01000 0.71103 -0.70103 v5,v5c,v5x 0.01000 0.71103 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5139670 -3.5139670 -3.5066817 -3.5066817 -3.5058861 :EIG00006: -3.5042699 -2.2597564 -2.2597318 -2.2585400 -2.2584514 :EIG00011: -2.2582114 -2.2582114 -2.2579672 -2.2579672 -2.2568631 :EIG00016: -2.2568211 -0.4896606 -0.3868709 0.0072043 0.1596452 :EIG00021: 0.1951065 0.1951065 0.2161487 0.2811772 0.2811772 :EIG00026: 0.2949011 0.3277879 0.3844385 0.3967786 0.3967786 :EIG00031: 0.4285244 0.4579447 0.5944989 0.5944989 0.6907166 :EIG00036: 0.7965637 0.7991238 0.8621794 0.8621794 0.8684833 :EIG00041: 1.1347656 1.1481830 1.1567330 1.3381517 1.3381517 :EIG00046: 1.3701390 1.4047629 1.4328446 1.4328446 1.4609139 :EIG00051: 1.5469212 1.5469212 1.6403956 1.6982806 1.7046537 :EIG00056: 1.7046537 1.7089617 1.7309656 1.7628760 1.8659836 :EIG00061: 1.9280690 1.9280690 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158355 0.214224 2.00000000 :BAN00023: 23 0.184935 0.232851 2.00000000 :BAN00024: 24 0.212550 0.298330 2.00000000 :BAN00025: 25 0.245843 0.298330 2.00000000 :BAN00026: 26 0.249727 0.333591 2.00000000 :BAN00027: 27 0.274089 0.336662 2.00000000 :BAN00028: 28 0.282813 0.384448 1.97473075 :BAN00029: 29 0.326423 0.404264 1.85500039 :BAN00030: 30 0.327550 0.419401 1.81266762 :BAN00031: 31 0.358646 0.477048 0.22859046 :BAN00032: 32 0.359174 0.489622 0.12901077 :BAN00033: 33 0.431187 0.594499 0.00000000 :BAN00034: 34 0.431234 0.594499 0.00000000 :BAN00035: 35 0.681034 0.858557 0.00000000 :BAN00036: 36 0.682317 0.878446 0.00000000 :BAN00037: 37 0.702413 0.916761 0.00000000 Energy to separate low and high energystates: -0.04280 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87634 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5140 6.2702 0.0328 2.1640 4.3500 0.0000 1.3491 1.1937 1.3001 2.4272 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4732 0.0583 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1321 0.4527 0.1865 6.2118 0.3109 0.0264 0.2306 :VZZ001: EFG INSIDE SPHERE 1 = -0.338125 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7581 9.9763 0.0153 0.6061 1.1519 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0141 -0.4442 9.9223 -2.2582 0.0002 -2.1085 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1536 1.7440 0.1814 0.0540 0.2680 0.0151 0.3018 :VZZ002: EFG INSIDE SPHERE 2 = -8.472189 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.802427303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404479823 Ry :2S 001: 2S -59.327601168 Ry :2PP001: 2P* -51.029838245 Ry :2P 001: 2P -50.112415186 Ry :3S 001: 3S -6.001916651 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 816.890 0.000 0.000 -816.890 :1S 002: 1S -2322.270365316 Ry :2S 002: 2S -355.326575857 Ry :2PP002: 2P* -332.851728619 Ry :2P 002: 2P -312.676786945 Ry :3S 002: 3S -70.070800508 Ry :3PP002: 3P* -60.832942770 Ry :3P 002: 3P -57.072633657 Ry :3DD002: 3D* -40.784502425 Ry :3D 002: 3D -39.998219591 Ry :4S 002: 4S -11.270184170 Ry :4PP002: 4P* -8.096420889 Ry :4P 002: 4P -7.382981849 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.790436 0.000000 14883.029668 14888.820103 :RTO002: 2 114.791508 0.000000 226135.411224 226250.202732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0273035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3872249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0111198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044479 :DIS : CHARGE DISTANCE ( 0.0111198 for atom 1 spin 1) 0.0077839 :BIG check (qbig,qrms,qtot) 0.371D-02 0.599D-02 0.778D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37400 DISTAN 0.0004254 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0019953 :REDuction and DMIX in Broyd: 1.0846 0.2000 :INFO : Dynamic rescale 0.639D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9862 Expected 0.0631 Next 0.0654 All 0.9741 :INFO : Bounds 0.943D-01 0.200D+00 0.153D+01 0.943D-01 :DIRM : MEMORY 8/8 RESCALE 6.391 RED 0.986 PRED 0.063 NEXT 0.065 :INFO : DMIXM and Projections 0.943D-01 0.654D-01 :DIRP : |BROYD|= 0.468D-04 |PRATT|= 0.160D-02 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.113D-01 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3872166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.546 0.000 0.000 -57.546 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 -57.546 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 -57.546000000 partial forces ------- FeTe.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40980E+00 :EFG001: EFG = -0.24090 *10**21 V / m**2 V20 TOT/SRF= -0.20862 0.01113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12045 0.00000 0.00000 0.12045 0.00000 0.00000 0.00000 0.12045 0.00000 0.00000 0.12045 0.00000 0.00000 0.00000 -0.24090 0.00000 0.00000 -0.24090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10495E+00 :EFG002: EFG = -8.64372 *10**21 V / m**2 V20 TOT/SRF= -7.48568 0.01323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32186 0.00000 0.00000 4.32186 0.00000 0.00000 0.00000 4.32186 0.00000 0.00000 4.32186 0.00000 0.00000 0.00000 -8.64372 0.00000 0.00000 -8.64372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 759.529 0.000 0.000 759.529 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388952E-03 :DEN : DENSITY INTEGRALS = -12809.575158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48136 0.63831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21377 -0.48136 -0.73242 v5,v5c,v5x 0.12683 0.63831 -0.51148 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.01000 0.71104 -0.70103 v5,v5c,v5x 0.01000 0.71104 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5139724 -3.5139724 -3.5066871 -3.5066871 -3.5058965 :EIG00006: -3.5042804 -2.2597522 -2.2597276 -2.2585358 -2.2584472 :EIG00011: -2.2582070 -2.2582070 -2.2579628 -2.2579628 -2.2568586 :EIG00016: -2.2568165 -0.4896601 -0.3868705 0.0072048 0.1596449 :EIG00021: 0.1951033 0.1951033 0.2161472 0.2811751 0.2811751 :EIG00026: 0.2948953 0.3277813 0.3844353 0.3967747 0.3967747 :EIG00031: 0.4285209 0.4579441 0.5944960 0.5944960 0.6907170 :EIG00036: 0.7965622 0.7991212 0.8621804 0.8621804 0.8684817 :EIG00041: 1.1347639 1.1481822 1.1567314 1.3381522 1.3381522 :EIG00046: 1.3701390 1.4047618 1.4328435 1.4328435 1.4609146 :EIG00051: 1.5469205 1.5469205 1.6403935 1.6982787 1.7046530 :EIG00056: 1.7046530 1.7089616 1.7309646 1.7628759 1.8659838 :EIG00061: 1.9280682 1.9280682 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158355 0.214223 2.00000000 :BAN00023: 23 0.184933 0.232850 2.00000000 :BAN00024: 24 0.212548 0.298327 2.00000000 :BAN00025: 25 0.245842 0.298327 2.00000000 :BAN00026: 26 0.249723 0.333584 2.00000000 :BAN00027: 27 0.274086 0.336657 2.00000000 :BAN00028: 28 0.282810 0.384444 1.97472934 :BAN00029: 29 0.326419 0.404262 1.85499386 :BAN00030: 30 0.327546 0.419399 1.81266810 :BAN00031: 31 0.358639 0.477045 0.22860286 :BAN00032: 32 0.359168 0.489619 0.12900583 :BAN00033: 33 0.431182 0.594496 0.00000000 :BAN00034: 34 0.431228 0.594496 0.00000000 :BAN00035: 35 0.681031 0.858556 0.00000000 :BAN00036: 36 0.682314 0.878445 0.00000000 :BAN00037: 37 0.702412 0.916760 0.00000000 Energy to separate low and high energystates: -0.04280 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5140 6.2702 0.0328 2.1640 4.3500 0.0000 1.3491 1.1937 1.3001 2.4273 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4733 0.0583 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1321 0.4527 0.1865 6.2119 0.3109 0.0264 0.2306 :VZZ001: EFG INSIDE SPHERE 1 = -0.339552 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7580 9.9763 0.0153 0.6061 1.1519 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0141 -0.4442 9.9223 -2.2582 0.0002 -2.1085 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1536 1.7440 0.1814 0.0540 0.2680 0.0151 0.3018 :VZZ002: EFG INSIDE SPHERE 2 = -8.472315 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.802483160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404505011 Ry :2S 001: 2S -59.327620148 Ry :2PP001: 2P* -51.029858131 Ry :2P 001: 2P -50.112434990 Ry :3S 001: 3S -6.001924297 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 817.048 0.000 0.000 -817.048 :1S 002: 1S -2322.270347230 Ry :2S 002: 2S -355.326559525 Ry :2PP002: 2P* -332.851711890 Ry :2P 002: 2P -312.676770334 Ry :3S 002: 3S -70.070788411 Ry :3PP002: 3P* -60.832930488 Ry :3P 002: 3P -57.072621577 Ry :3DD002: 3D* -40.784489774 Ry :3D 002: 3D -39.998207009 Ry :4S 002: 4S -11.270178185 Ry :4PP002: 4P* -8.096415231 Ry :4P 002: 4P -7.382976463 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.790409 0.000000 14883.029932 14888.820341 :RTO002: 2 114.791324 0.000000 226135.410559 226250.201884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3872166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0110741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044410 :DIS : CHARGE DISTANCE ( 0.0110741 for atom 1 spin 1) 0.0077575 :BIG check (qbig,qrms,qtot) 0.369D-02 0.597D-02 0.776D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37401 DISTAN 0.0004246 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0019864 :REDuction and DMIX in Broyd: 1.0846 0.2000 :INFO : Dynamic rescale 0.642D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9968 Expected 0.0654 Next 0.0588 All 0.9956 :INFO : Bounds 0.948D-01 0.200D+00 0.170D+01 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 6.423 RED 0.997 PRED 0.065 NEXT 0.059 :INFO : DMIXM and Projections 0.948D-01 0.588D-01 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.161D-02 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.113D-01 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3873681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2836409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.519 0.000 0.000 -57.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -57.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -57.519000000 partial forces ------- FeTe.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40969E+00 :EFG001: EFG = -0.24200 *10**21 V / m**2 V20 TOT/SRF= -0.20958 0.01109 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12100 0.00000 0.00000 0.12100 0.00000 0.00000 0.00000 0.12100 0.00000 0.00000 0.12100 0.00000 0.00000 0.00000 -0.24200 0.00000 0.00000 -0.24200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10497E+00 :EFG002: EFG = -8.63867 *10**21 V / m**2 V20 TOT/SRF= -7.48131 0.01325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31934 0.00000 0.00000 4.31934 0.00000 0.00000 0.00000 4.31934 0.00000 0.00000 4.31934 0.00000 0.00000 0.00000 -8.63867 0.00000 0.00000 -8.63867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 772.657 0.000 0.000 772.657 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387900E-03 :DEN : DENSITY INTEGRALS = -12809.560854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48152 0.63845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21395 -0.48152 -0.73242 v5,v5c,v5x 0.12697 0.63845 -0.51148 :VZERY:v0,v0c,v0x -0.68490 0.00000 -0.68490 v5,v5c,v5x -0.68490 0.00000 -0.68490 :VZERX:v0,v0c,v0x 0.01002 0.71104 -0.70103 v5,v5c,v5x 0.01002 0.71104 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5142885 -3.5142885 -3.5069962 -3.5069962 -3.5062204 :EIG00006: -3.5046028 -2.2597255 -2.2597009 -2.2585085 -2.2584196 :EIG00011: -2.2581825 -2.2581825 -2.2579382 -2.2579382 -2.2568347 :EIG00016: -2.2567927 -0.4896801 -0.3868905 0.0071719 0.1594667 :EIG00021: 0.1949139 0.1949139 0.2158910 0.2810525 0.2810525 :EIG00026: 0.2946801 0.3275266 0.3841459 0.3965965 0.3965965 :EIG00031: 0.4282256 0.4579526 0.5944154 0.5944154 0.6906619 :EIG00036: 0.7964537 0.7990536 0.8621408 0.8621408 0.8684413 :EIG00041: 1.1347139 1.1481678 1.1567178 1.3380937 1.3380937 :EIG00046: 1.3701816 1.4047686 1.4328561 1.4328561 1.4608873 :EIG00051: 1.5468979 1.5468979 1.6403788 1.6982725 1.7046431 :EIG00056: 1.7046431 1.7088844 1.7309169 1.7628236 1.8659466 :EIG00061: 1.9280350 1.9280350 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158292 0.214146 2.00000000 :BAN00023: 23 0.184836 0.232599 2.00000000 :BAN00024: 24 0.212480 0.298154 2.00000000 :BAN00025: 25 0.245594 0.298154 2.00000000 :BAN00026: 26 0.249488 0.333320 2.00000000 :BAN00027: 27 0.273889 0.336480 2.00000000 :BAN00028: 28 0.282582 0.384155 1.97448868 :BAN00029: 29 0.326143 0.404217 1.85565873 :BAN00030: 30 0.327271 0.419247 1.81286813 :BAN00031: 31 0.358355 0.476913 0.22825030 :BAN00032: 32 0.358884 0.489505 0.12873415 :BAN00033: 33 0.430949 0.594415 0.00000000 :BAN00034: 34 0.430997 0.594415 0.00000000 :BAN00035: 35 0.680958 0.858525 0.00000000 :BAN00036: 36 0.682242 0.878409 0.00000000 :BAN00037: 37 0.702345 0.916684 0.00000000 Energy to separate low and high energystates: -0.04283 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87609 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5140 6.2719 0.0328 2.1639 4.3500 0.0000 1.3495 1.1941 1.3003 2.4281 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0790 -0.4417 6.0613 -3.4736 0.0584 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1320 0.4526 0.1864 6.2135 0.3106 0.0264 0.2304 :VZZ001: EFG INSIDE SPHERE 1 = -0.345942 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7573 9.9763 0.0153 0.6059 1.1514 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1535 -0.3976 0.0141 -0.4442 9.9223 -2.2581 0.0002 -2.1094 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1240 0.1535 1.7432 0.1813 0.0540 0.2677 0.0151 0.3015 :VZZ002: EFG INSIDE SPHERE 2 = -8.482858 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.809856650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404974160 Ry :2S 001: 2S -59.328056463 Ry :2PP001: 2P* -51.030299844 Ry :2P 001: 2P -50.112876189 Ry :3S 001: 3S -6.002252900 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 826.881 0.000 0.000 -826.881 :1S 002: 1S -2322.270298351 Ry :2S 002: 2S -355.326511286 Ry :2PP002: 2P* -332.851663499 Ry :2P 002: 2P -312.676721992 Ry :3S 002: 3S -70.070744927 Ry :3PP002: 3P* -60.832886745 Ry :3P 002: 3P -57.072578218 Ry :3DD002: 3D* -40.784445487 Ry :3D 002: 3D -39.998162831 Ry :4S 002: 4S -11.270149341 Ry :4PP002: 4P* -8.096387010 Ry :4P 002: 4P -7.382948769 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.791225 0.000000 14883.032639 14888.823864 :RTO002: 2 114.791130 0.000000 226135.409097 226250.200226 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3939058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2736101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3873681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2836409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0098040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037398 :DIS : CHARGE DISTANCE ( 0.0098040 for atom 1 spin 1) 0.0067719 :BIG check (qbig,qrms,qtot) 0.327D-02 0.525D-02 0.677D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37401 DISTAN 0.0003518 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0018187 :REDuction and DMIX in Broyd: 1.0865 0.2000 :INFO : Dynamic rescale 0.648D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.8732 Expected 0.0588 Next 0.0741 All 0.9138 :INFO : Bounds 0.104D+00 0.200D+00 0.135D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 6.485 RED 0.873 PRED 0.059 NEXT 0.074 :INFO : DMIXM and Projections 0.104D+00 0.741D-01 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.147D-02 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.406D-02 |PRATT|= 0.113D-01 ANGLE= 132.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3871795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226209 :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 54.224 0.000 0.000 -54.224 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 -54.224 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 -54.224000000 partial forces ------- FeTe.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40984E+00 :EFG001: EFG = -0.23690 *10**21 V / m**2 V20 TOT/SRF= -0.20516 0.01115 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11845 0.00000 0.00000 0.11845 0.00000 0.00000 0.00000 0.11845 0.00000 0.00000 0.11845 0.00000 0.00000 0.00000 -0.23690 0.00000 0.00000 -0.23690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10494E+00 :EFG002: EFG = -8.65464 *10**21 V / m**2 V20 TOT/SRF= -7.49514 0.01321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32732 0.00000 0.00000 4.32732 0.00000 0.00000 0.00000 4.32732 0.00000 0.00000 4.32732 0.00000 0.00000 0.00000 -8.65464 0.00000 0.00000 -8.65464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 756.436 0.000 0.000 756.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389660E-03 :DEN : DENSITY INTEGRALS = -12809.579557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48129 0.63827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21371 -0.48129 -0.73242 v5,v5c,v5x 0.12679 0.63827 -0.51148 :VZERY:v0,v0c,v0x -0.68489 0.00000 -0.68489 v5,v5c,v5x -0.68489 0.00000 -0.68489 :VZERX:v0,v0c,v0x 0.01000 0.71103 -0.70103 v5,v5c,v5x 0.01000 0.71103 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5100 E(BOTTOM)= -3.535 E(TOP)= -3.485 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5138334 -3.5138334 -3.5065470 -3.5065470 -3.5057657 :EIG00006: -3.5041493 -2.2597926 -2.2597680 -2.2585765 -2.2584879 :EIG00011: -2.2582448 -2.2582448 -2.2580006 -2.2580006 -2.2568955 :EIG00016: -2.2568534 -0.4896643 -0.3868762 0.0072127 0.1597142 :EIG00021: 0.1951704 0.1951704 0.2162500 0.2812154 0.2812154 :EIG00026: 0.2949766 0.3278765 0.3845590 0.3968429 0.3968429 :EIG00031: 0.4286477 0.4579397 0.5945243 0.5945243 0.6907257 :EIG00036: 0.7966031 0.7991421 0.8621893 0.8621893 0.8684850 :EIG00041: 1.1347819 1.1481892 1.1567321 1.3381660 1.3381660 :EIG00046: 1.3701210 1.4047588 1.4328353 1.4328353 1.4609156 :EIG00051: 1.5469257 1.5469257 1.6403915 1.6982737 1.7046530 :EIG00056: 1.7046530 1.7089812 1.7309834 1.7628844 1.8659945 :EIG00061: 1.9280811 1.9280811 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158376 0.214252 2.00000000 :BAN00023: 23 0.184963 0.232950 2.00000000 :BAN00024: 24 0.212571 0.298388 2.00000000 :BAN00025: 25 0.245940 0.298388 2.00000000 :BAN00026: 26 0.249814 0.333685 2.00000000 :BAN00027: 27 0.274163 0.336724 2.00000000 :BAN00028: 28 0.282897 0.384568 1.97483380 :BAN00029: 29 0.326527 0.404279 1.85466437 :BAN00030: 30 0.327657 0.419453 1.81259081 :BAN00031: 31 0.358752 0.477096 0.22878304 :BAN00032: 32 0.359280 0.489663 0.12912798 :BAN00033: 33 0.431278 0.594524 0.00000000 :BAN00034: 34 0.431323 0.594524 0.00000000 :BAN00035: 35 0.681059 0.858565 0.00000000 :BAN00036: 36 0.682342 0.878455 0.00000000 :BAN00037: 37 0.702436 0.916782 0.00000000 Energy to separate low and high energystates: -0.04279 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4461 6.5140 6.2695 0.0328 2.1640 4.3500 0.0000 1.3490 1.1935 1.3000 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0789 -0.4417 6.0613 -3.4731 0.0583 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1321 0.4527 0.1866 6.2112 0.3110 0.0264 0.2306 :VZZ001: EFG INSIDE SPHERE 1 = -0.340340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7583 9.9763 0.0153 0.6062 1.1521 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1536 -0.3976 0.0140 -0.4442 9.9223 -2.2582 0.0002 -2.1085 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1239 0.1536 1.7443 0.1815 0.0540 0.2681 0.0151 0.3019 :VZZ002: EFG INSIDE SPHERE 2 = -8.466811 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.800138942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404081244 Ry :2S 001: 2S -59.327318824 Ry :2PP001: 2P* -51.029540120 Ry :2P 001: 2P -50.112118475 Ry :3S 001: 3S -6.001782233 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 814.709 0.000 0.000 -814.709 :1S 002: 1S -2322.270442254 Ry :2S 002: 2S -355.326646951 Ry :2PP002: 2P* -332.851800970 Ry :2P 002: 2P -312.676858922 Ry :3S 002: 3S -70.070858693 Ry :3PP002: 3P* -60.833001527 Ry :3P 002: 3P -57.072691792 Ry :3DD002: 3D* -40.784562286 Ry :3D 002: 3D -39.998279243 Ry :4S 002: 4S -11.270223751 Ry :4PP002: 4P* -8.096459492 Ry :4P 002: 4P -7.383019638 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.790248 0.000000 14883.026078 14888.816325 :RTO002: 2 114.792511 0.000000 226135.413225 226250.205736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3966044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3871795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2837894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0047513 :DIS : CHARGE DISTANCE ( 0.0117865 for atom 1 spin 1) 0.0082689 :BIG check (qbig,qrms,qtot) 0.393D-02 0.635D-02 0.827D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37400 DISTAN 0.0004563 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0021350 :REDuction and DMIX in Broyd: 1.0836 0.2000 :INFO : Dynamic rescale 0.652D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 1.2369 Expected 0.0741 Next 0.0504 All 1.1762 :INFO : Bounds 0.882D-01 0.200D+00 0.198D+01 0.882D-01 :DIRM : MEMORY 8/8 RESCALE 6.517 RED 1.237 PRED 0.074 NEXT 0.050 :INFO : DMIXM and Projections 0.882D-01 0.504D-01 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.163D-02 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.578D-02 |PRATT|= 0.113D-01 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3875337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2835224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 58.273 0.000 0.000 -58.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -58.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -58.273000000 partial forces ------- FeTe.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40970E+00 :EFG001: EFG = -0.25201 *10**21 V / m**2 V20 TOT/SRF= -0.21825 0.01106 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12601 0.00000 0.00000 0.12601 0.00000 0.00000 0.00000 0.12601 0.00000 0.00000 0.12601 0.00000 0.00000 0.00000 -0.25201 0.00000 0.00000 -0.25201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10499E+00 :EFG002: EFG = -8.62301 *10**21 V / m**2 V20 TOT/SRF= -7.46774 0.01329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31150 0.00000 0.00000 4.31150 0.00000 0.00000 0.00000 4.31150 0.00000 0.00000 4.31150 0.00000 0.00000 0.00000 -8.62301 0.00000 0.00000 -8.62301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.564 0.000 0.000 769.564 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387654E-03 :DEN : DENSITY INTEGRALS = -12809.550238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48159 0.63844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21402 -0.48159 -0.73243 v5,v5c,v5x 0.12697 0.63844 -0.51148 :VZERY:v0,v0c,v0x -0.68490 0.00000 -0.68490 v5,v5c,v5x -0.68490 0.00000 -0.68490 :VZERX:v0,v0c,v0x 0.01002 0.71106 -0.70103 v5,v5c,v5x 0.01002 0.71106 -0.70103 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5144507 -3.5144507 -3.5071598 -3.5071598 -3.5063394 :EIG00006: -3.5047221 -2.2597102 -2.2596856 -2.2584930 -2.2584042 :EIG00011: -2.2581709 -2.2581709 -2.2579266 -2.2579266 -2.2568244 :EIG00016: -2.2567823 -0.4896678 -0.3868753 0.0071609 0.1593927 :EIG00021: 0.1948563 0.1948563 0.2157758 0.2810195 0.2810195 :EIG00026: 0.2946031 0.3274415 0.3840019 0.3965300 0.3965300 :EIG00031: 0.4280750 0.4579396 0.5943839 0.5943839 0.6906673 :EIG00036: 0.7964184 0.7990362 0.8621306 0.8621306 0.8684521 :EIG00041: 1.1346959 1.1481547 1.1567105 1.3380942 1.3380942 :EIG00046: 1.3701847 1.4047651 1.4328579 1.4328579 1.4609014 :EIG00051: 1.5468860 1.5468860 1.6403829 1.6982757 1.7046463 :EIG00056: 1.7046463 1.7088803 1.7308916 1.7628288 1.8659402 :EIG00061: 1.9280201 1.9280201 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158266 0.214105 2.00000000 :BAN00023: 23 0.184812 0.232488 2.00000000 :BAN00024: 24 0.212451 0.298102 2.00000000 :BAN00025: 25 0.245485 0.298102 2.00000000 :BAN00026: 26 0.249397 0.333228 2.00000000 :BAN00027: 27 0.273806 0.336411 2.00000000 :BAN00028: 28 0.282499 0.384011 1.97436953 :BAN00029: 29 0.326033 0.404188 1.85611854 :BAN00030: 30 0.327153 0.419199 1.81293320 :BAN00031: 31 0.358245 0.476856 0.22798776 :BAN00032: 32 0.358774 0.489456 0.12859097 :BAN00033: 33 0.430845 0.594384 0.00000000 :BAN00034: 34 0.430894 0.594384 0.00000000 :BAN00035: 35 0.680929 0.858510 0.00000000 :BAN00036: 36 0.682214 0.878395 0.00000000 :BAN00037: 37 0.702311 0.916669 0.00000000 Energy to separate low and high energystates: -0.04284 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87598 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46266 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5139 6.2726 0.0328 2.1639 4.3500 0.0000 1.3495 1.1943 1.3005 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0790 -0.4417 6.0613 -3.4737 0.0584 -0.4593 0.0063 -0.7432 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1320 0.4526 0.1863 6.2143 0.3105 0.0264 0.2304 :VZZ001: EFG INSIDE SPHERE 1 = -0.335763 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7570 9.9762 0.0153 0.6058 1.1512 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1535 -0.3976 0.0141 -0.4442 9.9223 -2.2581 0.0002 -2.1092 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1240 0.1535 1.7430 0.1813 0.0539 0.2676 0.0151 0.3015 :VZZ002: EFG INSIDE SPHERE 2 = -8.490389 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.812819410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.405366429 Ry :2S 001: 2S -59.328358346 Ry :2PP001: 2P* -51.030614369 Ry :2P 001: 2P -50.113189577 Ry :3S 001: 3S -6.002408160 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 824.570 0.000 0.000 -824.570 :1S 002: 1S -2322.270326303 Ry :2S 002: 2S -355.326533294 Ry :2PP002: 2P* -332.851686875 Ry :2P 002: 2P -312.676744965 Ry :3S 002: 3S -70.070752867 Ry :3PP002: 3P* -60.832895281 Ry :3P 002: 3P -57.072586135 Ry :3DD002: 3D* -40.784455230 Ry :3D 002: 3D -39.998172358 Ry :4S 002: 4S -11.270140316 Ry :4PP002: 4P* -8.096377171 Ry :4P 002: 4P -7.382938236 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.791188 0.000000 14883.036172 14888.827359 :RTO002: 2 114.789688 0.000000 226135.411073 226250.200761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3930951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3875337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2835224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034059 :DIS : CHARGE DISTANCE ( 0.0089122 for atom 1 spin 1) 0.0061590 :BIG check (qbig,qrms,qtot) 0.297D-02 0.477D-02 0.616D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37396 DISTAN 0.0003229 :CHARG: CLM CHARGE TOTAL 4.78518 DISTAN 0.0016426 :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.657D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.7392 Expected 0.0504 Next 0.0487 All 0.7681 :INFO : Bounds 0.115D+00 0.200D+00 0.205D+01 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 6.571 RED 0.739 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.115D+00 0.487D-01 :DIRP : |BROYD|= 0.388D-02 |PRATT|= 0.152D-02 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.209D-01 |PRATT|= 0.113D-01 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3891937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2824429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0229603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.006 0.000 0.000 -55.006 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 -55.006 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 -55.006000000 partial forces ------- FeTe.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40954E+00 :EFG001: EFG = -0.31919 *10**21 V / m**2 V20 TOT/SRF= -0.27643 0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 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 = 0.10514E+00 :EFG002: EFG = -8.47508 *10**21 V / m**2 V20 TOT/SRF= -7.33963 0.01356 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23754 0.00000 0.00000 4.23754 0.00000 0.00000 0.00000 4.23754 0.00000 0.00000 4.23754 0.00000 0.00000 0.00000 -8.47508 0.00000 0.00000 -8.47508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.075 0.000 0.000 776.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4461312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383429E-03 :DEN : DENSITY INTEGRALS = -12809.446641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48237 0.63861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.48237 -0.73250 v5,v5c,v5x 0.12720 0.63861 -0.51141 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01011 0.71118 -0.70107 v5,v5c,v5x 0.01011 0.71118 -0.70107 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5162584 -3.5162584 -3.5089824 -3.5089824 -3.5078996 :EIG00006: -3.5062857 -2.2595353 -2.2595105 -2.2583147 -2.2582258 :EIG00011: -2.2580269 -2.2580269 -2.2577823 -2.2577823 -2.2566902 :EIG00016: -2.2566481 -0.4896183 -0.3868100 0.0070324 0.1585278 :EIG00021: 0.1940573 0.1940573 0.2144593 0.2805272 0.2805272 :EIG00026: 0.2935986 0.3262956 0.3823969 0.3956903 0.3956903 :EIG00031: 0.4264084 0.4578634 0.5939783 0.5939783 0.6906083 :EIG00036: 0.7959487 0.7987685 0.8620030 0.8620030 0.8684450 :EIG00041: 1.1344635 1.1480365 1.1566324 1.3379985 1.3379985 :EIG00046: 1.3702898 1.4047426 1.4328885 1.4328885 1.4609523 :EIG00051: 1.5467550 1.5467550 1.6403874 1.6982773 1.7046482 :EIG00056: 1.7046482 1.7087074 1.7306114 1.7627795 1.8658303 :EIG00061: 1.9278502 1.9278502 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157969 0.213659 2.00000000 :BAN00023: 23 0.184440 0.231212 2.00000000 :BAN00024: 24 0.212101 0.297370 2.00000000 :BAN00025: 25 0.244229 0.297370 2.00000000 :BAN00026: 26 0.248270 0.332015 2.00000000 :BAN00027: 27 0.272818 0.335539 2.00000000 :BAN00028: 28 0.281451 0.382406 1.97295385 :BAN00029: 29 0.324690 0.403892 1.86074988 :BAN00030: 30 0.325763 0.418550 1.81371213 :BAN00031: 31 0.356865 0.476177 0.22557352 :BAN00032: 32 0.357398 0.488866 0.12701061 :BAN00033: 33 0.429616 0.593978 0.00000000 :BAN00034: 34 0.429672 0.593978 0.00000000 :BAN00035: 35 0.680569 0.858343 0.00000000 :BAN00036: 36 0.681858 0.878222 0.00000000 :BAN00037: 37 0.701945 0.916420 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87469 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.283386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4463 6.5135 6.2816 0.0327 2.1638 4.3497 0.0000 1.3506 1.1969 1.3023 2.4319 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4416 6.0614 -3.4754 0.0585 -0.4590 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1315 0.4521 0.1858 6.2231 0.3094 0.0264 0.2296 :VZZ001: EFG INSIDE SPHERE 1 = -0.286548 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.024918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7536 9.9761 0.0153 0.6048 1.1488 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3975 0.0141 -0.4439 9.9223 -2.2580 0.0002 -2.1085 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1242 0.1530 1.7395 0.1808 0.0538 0.2666 0.0151 0.3004 :VZZ002: EFG INSIDE SPHERE 2 = -8.564032 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.849020485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409534368 Ry :2S 001: 2S -59.331624850 Ry :2PP001: 2P* -51.034007143 Ry :2P 001: 2P -50.116570972 Ry :3S 001: 3S -6.004211550 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 829.754 0.000 0.000 -829.754 :1S 002: 1S -2322.270250707 Ry :2S 002: 2S -355.326443413 Ry :2PP002: 2P* -332.851600356 Ry :2P 002: 2P -312.676657458 Ry :3S 002: 3S -70.070631767 Ry :3PP002: 3P* -60.832775376 Ry :3P 002: 3P -57.072465144 Ry :3DD002: 3D* -40.784337827 Ry :3D 002: 3D -39.998054530 Ry :4S 002: 4S -11.269992616 Ry :4PP002: 4P* -8.096227647 Ry :4P 002: 4P -7.382787225 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.792033 0.000000 14883.071727 14888.863760 :RTO002: 2 114.778701 0.000000 226135.414643 226250.193344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3833235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2828652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0225885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3891937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2824429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0229603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003105 :DIS : CHARGE DISTANCE ( 0.0028837 for atom 1 spin 1) 0.0015971 :BIG check (qbig,qrms,qtot) 0.961D-03 0.145D-02 0.160D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37346 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005251 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.692D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.2775 Expected 0.0487 Next 0.1357 All 0.3181 :INFO : Bounds 0.230D+00 0.200D+00 0.737D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.924 RED 0.277 PRED 0.049 NEXT 0.136 :INFO : DMIXM and Projections 0.200D+00 0.136D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.633D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.567D-02 |PRATT|= 0.626D-02 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3889680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274527 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 53.679 0.000 0.000 -53.679 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -53.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -53.679000000 partial forces ------- FeTe.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40949E+00 :EFG001: EFG = -0.29936 *10**21 V / m**2 V20 TOT/SRF= -0.25925 0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 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 = 0.10512E+00 :EFG002: EFG = -8.51621 *10**21 V / m**2 V20 TOT/SRF= -7.37525 0.01349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25810 0.00000 0.00000 4.25810 0.00000 0.00000 0.00000 4.25810 0.00000 0.00000 4.25810 0.00000 0.00000 0.00000 -8.51621 0.00000 0.00000 -8.51621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.460 0.000 0.000 783.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383509E-03 :DEN : DENSITY INTEGRALS = -12809.453940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48234 0.63870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.48234 -0.73250 v5,v5c,v5x 0.12726 0.63870 -0.51144 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71116 -0.70106 v5,v5c,v5x 0.01010 0.71116 -0.70106 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5161510 -3.5161510 -3.5088736 -3.5088736 -3.5078481 :EIG00006: -3.5062339 -2.2595790 -2.2595541 -2.2583587 -2.2582697 :EIG00011: -2.2580633 -2.2580633 -2.2578187 -2.2578187 -2.2567239 :EIG00016: -2.2566818 -0.4896522 -0.3868481 0.0070270 0.1585544 :EIG00021: 0.1940602 0.1940602 0.2145133 0.2805211 0.2805211 :EIG00026: 0.2936237 0.3263175 0.3824823 0.3957111 0.3957111 :EIG00031: 0.4265014 0.4578782 0.5939867 0.5939867 0.6905712 :EIG00036: 0.7959544 0.7987620 0.8619918 0.8619918 0.8684073 :EIG00041: 1.1344672 1.1480466 1.1566299 1.3379672 1.3379672 :EIG00046: 1.3702951 1.4047468 1.4328854 1.4328854 1.4609155 :EIG00051: 1.5467571 1.5467571 1.6403708 1.6982631 1.7046361 :EIG00056: 1.7046361 1.7086769 1.7306250 1.7627443 1.8658216 :EIG00061: 1.9278538 1.9278538 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157972 0.213681 2.00000000 :BAN00023: 23 0.184430 0.231263 2.00000000 :BAN00024: 24 0.212109 0.297372 2.00000000 :BAN00025: 25 0.244278 0.297372 2.00000000 :BAN00026: 26 0.248304 0.332042 2.00000000 :BAN00027: 27 0.272853 0.335568 2.00000000 :BAN00028: 28 0.281475 0.382491 1.97303654 :BAN00029: 29 0.324736 0.403909 1.86035491 :BAN00030: 30 0.325817 0.418553 1.81371023 :BAN00031: 31 0.356910 0.476202 0.22578101 :BAN00032: 32 0.357443 0.488887 0.12710988 :BAN00033: 33 0.429672 0.593987 0.00000000 :BAN00034: 34 0.429727 0.593987 0.00000000 :BAN00035: 35 0.680579 0.858346 0.00000000 :BAN00036: 36 0.681869 0.878222 0.00000000 :BAN00037: 37 0.701958 0.916404 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87474 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.283023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4463 6.5136 6.2811 0.0327 2.1638 4.3498 0.0000 1.3507 1.1966 1.3021 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4753 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3672 0.1315 0.4522 0.1858 6.2226 0.3094 0.0264 0.2296 :VZZ001: EFG INSIDE SPHERE 1 = -0.301136 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7538 9.9761 0.0153 0.6049 1.1489 0.0000 1.9957 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4439 9.9223 -2.2580 0.0002 -2.1088 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1242 0.1530 1.7396 0.1808 0.0538 0.2666 0.0151 0.3004 :VZZ002: EFG INSIDE SPHERE 2 = -8.555895 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.848444556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.4036271912 = 25.9527430049 sum_i Sigma_oo(i)*n(i)/2= 80.535258746 *n/2= 80.5089129902 :EORB -0.75046323631 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408902673 Ry :2S 001: 2S -59.331249382 Ry :2PP001: 2P* -51.033597469 Ry :2P 001: 2P -50.116164323 Ry :3S 001: 3S -6.004115283 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 835.062 0.000 0.000 -835.062 :1S 002: 1S -2322.270273538 Ry :2S 002: 2S -355.326471982 Ry :2PP002: 2P* -332.851627737 Ry :2P 002: 2P -312.676685193 Ry :3S 002: 3S -70.070669301 Ry :3PP002: 3P* -60.832812569 Ry :3P 002: 3P -57.072502608 Ry :3DD002: 3D* -40.784374402 Ry :3D 002: 3D -39.998091216 Ry :4S 002: 4S -11.270032427 Ry :4PP002: 4P* -8.096267283 Ry :4P 002: 4P -7.382826763 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.792534 0.000000 14883.064825 14888.857359 :RTO002: 2 114.781562 0.000000 226135.413826 226250.195388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3837101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2825022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3889680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0020705 for atom 1 spin 1) 0.0010958 :BIG check (qbig,qrms,qtot) 0.690D-03 0.104D-02 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 7.37358 DISTAN 0.0000478 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003607 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.708D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.6690 Expected 0.1357 Next 0.1916 All 0.6864 :INFO : Bounds 0.291D+00 0.200D+00 0.522D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.080 RED 0.669 PRED 0.136 NEXT 0.192 :INFO : DMIXM and Projections 0.200D+00 0.192D+00 :DIRP : |BROYD|= 0.715D-03 |PRATT|= 0.421D-03 ANGLE= 77.2 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.430D-02 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3889291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.602 0.000 0.000 -51.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.602000000 partial forces ------- FeTe.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40948E+00 :EFG001: EFG = -0.29296 *10**21 V / m**2 V20 TOT/SRF= -0.25371 0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14648 0.00000 0.00000 0.14648 0.00000 0.00000 0.00000 0.14648 0.00000 0.00000 0.14648 0.00000 0.00000 0.00000 -0.29296 0.00000 0.00000 -0.29296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10510E+00 :EFG002: EFG = -8.52996 *10**21 V / m**2 V20 TOT/SRF= -7.38716 0.01347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26498 0.00000 0.00000 4.26498 0.00000 0.00000 0.00000 4.26498 0.00000 0.00000 4.26498 0.00000 0.00000 0.00000 -8.52996 0.00000 0.00000 -8.52996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.292 0.000 0.000 786.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383630E-03 :DEN : DENSITY INTEGRALS = -12809.455095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48234 0.63873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.48234 -0.73250 v5,v5c,v5x 0.12728 0.63873 -0.51145 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71115 -0.70105 v5,v5c,v5x 0.01010 0.71115 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5161163 -3.5161163 -3.5088385 -3.5088385 -3.5078256 :EIG00006: -3.5062113 -2.2596145 -2.2595897 -2.2583944 -2.2583053 :EIG00011: -2.2580965 -2.2580965 -2.2578519 -2.2578519 -2.2567562 :EIG00016: -2.2567141 -0.4896705 -0.3868690 0.0070216 0.1585594 :EIG00021: 0.1940585 0.1940585 0.2145273 0.2805151 0.2805151 :EIG00026: 0.2936316 0.3263246 0.3825074 0.3957166 0.3957166 :EIG00031: 0.4265292 0.4578784 0.5939854 0.5939854 0.6905536 :EIG00036: 0.7959538 0.7987571 0.8619844 0.8619844 0.8683905 :EIG00041: 1.1344670 1.1480492 1.1566245 1.3379542 1.3379542 :EIG00046: 1.3702915 1.4047455 1.4328800 1.4328800 1.4609001 :EIG00051: 1.5467536 1.5467536 1.6403619 1.6982528 1.7046301 :EIG00056: 1.7046301 1.7086634 1.7306267 1.7627286 1.8658171 :EIG00061: 1.9278539 1.9278539 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157970 0.213684 2.00000000 :BAN00023: 23 0.184423 0.231276 2.00000000 :BAN00024: 24 0.212108 0.297370 2.00000000 :BAN00025: 25 0.244291 0.297370 2.00000000 :BAN00026: 26 0.248313 0.332051 2.00000000 :BAN00027: 27 0.272862 0.335576 2.00000000 :BAN00028: 28 0.281482 0.382517 1.97306456 :BAN00029: 29 0.324749 0.403910 1.86024237 :BAN00030: 30 0.325833 0.418552 1.81370856 :BAN00031: 31 0.356925 0.476207 0.22583974 :BAN00032: 32 0.357458 0.488891 0.12714477 :BAN00033: 33 0.429689 0.593985 0.00000000 :BAN00034: 34 0.429745 0.593985 0.00000000 :BAN00035: 35 0.680582 0.858343 0.00000000 :BAN00036: 36 0.681871 0.878219 0.00000000 :BAN00037: 37 0.701959 0.916396 0.00000000 Energy to separate low and high energystates: -0.04298 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87476 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46378 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5153 6.2639 0.0328 2.1644 4.3509 0.0000 1.3492 1.1941 1.3016 2.4190 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4753 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1314 0.4538 0.1859 6.2053 0.3096 0.0265 0.2297 :VZZ001: EFG INSIDE SPHERE 1 = -0.164296 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7596 9.9764 0.0153 0.6068 1.1528 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4439 9.9223 -2.2581 0.0002 -2.1089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7455 0.1809 0.0541 0.2670 0.0151 0.3005 :VZZ002: EFG INSIDE SPHERE 2 = -8.544640 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.846336968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408585578 Ry :2S 001: 2S -59.331071049 Ry :2PP001: 2P* -51.033400632 Ry :2P 001: 2P -50.115969122 Ry :3S 001: 3S -6.004081912 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 837.076 0.000 0.000 -837.076 :1S 002: 1S -2322.270312811 Ry :2S 002: 2S -355.326513340 Ry :2PP002: 2P* -332.851668670 Ry :2P 002: 2P -312.676726250 Ry :3S 002: 3S -70.070712653 Ry :3PP002: 3P* -60.832855869 Ry :3P 002: 3P -57.072545885 Ry :3DD002: 3D* -40.784417627 Ry :3D 002: 3D -39.998134448 Ry :4S 002: 4S -11.270069842 Ry :4PP002: 4P* -8.096304061 Ry :4P 002: 4P -7.382863060 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799606 0.000000 14883.061296 14888.860902 :RTO002: 2 114.789480 0.000000 226135.414064 226250.203544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2675021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0289670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3889291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0057084 :DIS : CHARGE DISTANCE ( 0.0139207 for atom 1 spin 1) 0.0098146 :BIG check (qbig,qrms,qtot) 0.464D-02 0.752D-02 0.981D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37359 DISTAN 0.0005629 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0023887 :REDuction and DMIX in Broyd: 1.0806 0.2000 :INFO : Dynamic rescale 0.701D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 9.5516 Expected 0.1916 Next 0.0210 All 6.6900 :INFO : Bounds 0.100D+00 0.200D+00 0.477D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 7.007 RED 9.552 PRED 0.192 NEXT 0.021 :INFO : DMIXM and Projections 0.100D+00 0.210D-01 :DIRP : |BROYD|= 0.732D-03 |PRATT|= 0.245D-02 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.144D-01 ANGLE= 102.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3890222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263253 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.784 0.000 0.000 -50.784 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 -50.784 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 -50.784000000 partial forces ------- FeTe.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40950E+00 :EFG001: EFG = -0.30003 *10**21 V / m**2 V20 TOT/SRF= -0.25983 0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15001 0.00000 0.00000 0.15001 0.00000 0.00000 0.00000 0.15001 0.00000 0.00000 0.15001 0.00000 0.00000 0.00000 -0.30003 0.00000 0.00000 -0.30003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10511E+00 :EFG002: EFG = -8.51610 *10**21 V / m**2 V20 TOT/SRF= -7.37516 0.01349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25805 0.00000 0.00000 4.25805 0.00000 0.00000 0.00000 4.25805 0.00000 0.00000 4.25805 0.00000 0.00000 0.00000 -8.51610 0.00000 0.00000 -8.51610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.436 0.000 0.000 784.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384115E-03 :DEN : DENSITY INTEGRALS = -12809.454536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48234 0.63870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.48234 -0.73250 v5,v5c,v5x 0.12726 0.63870 -0.51144 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71116 -0.70106 v5,v5c,v5x 0.01010 0.71116 -0.70106 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5160862 -3.5160862 -3.5088081 -3.5088081 -3.5077845 :EIG00006: -3.5061702 -2.2596136 -2.2595888 -2.2583934 -2.2583044 :EIG00011: -2.2580977 -2.2580977 -2.2578532 -2.2578532 -2.2567582 :EIG00016: -2.2567161 -0.4896614 -0.3868592 0.0070276 0.1585795 :EIG00021: 0.1940852 0.1940852 0.2145537 0.2805344 0.2805344 :EIG00026: 0.2936600 0.3263587 0.3825364 0.3957405 0.3957405 :EIG00031: 0.4265573 0.4578782 0.5939994 0.5939994 0.6905665 :EIG00036: 0.7959692 0.7987711 0.8619915 0.8619915 0.8684042 :EIG00041: 1.1344757 1.1480524 1.1566313 1.3379672 1.3379672 :EIG00046: 1.3702891 1.4047479 1.4328828 1.4328828 1.4609095 :EIG00051: 1.5467586 1.5467586 1.6403698 1.6982605 1.7046356 :EIG00056: 1.7046356 1.7086780 1.7306336 1.7627413 1.8658233 :EIG00061: 1.9278608 1.9278608 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157979 0.213693 2.00000000 :BAN00023: 23 0.184440 0.231302 2.00000000 :BAN00024: 24 0.212119 0.297394 2.00000000 :BAN00025: 25 0.244318 0.297394 2.00000000 :BAN00026: 26 0.248341 0.332086 2.00000000 :BAN00027: 27 0.272885 0.335599 2.00000000 :BAN00028: 28 0.281511 0.382546 1.97308764 :BAN00029: 29 0.324782 0.403917 1.86020974 :BAN00030: 30 0.325864 0.418574 1.81368855 :BAN00031: 31 0.356960 0.476224 0.22584590 :BAN00032: 32 0.357493 0.488907 0.12716818 :BAN00033: 33 0.429716 0.593999 0.00000000 :BAN00034: 34 0.429772 0.593999 0.00000000 :BAN00035: 35 0.680593 0.858349 0.00000000 :BAN00036: 36 0.681883 0.878225 0.00000000 :BAN00037: 37 0.701969 0.916409 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87479 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46381 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5152 6.2637 0.0328 2.1644 4.3509 0.0000 1.3492 1.1941 1.3016 2.4189 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4752 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4538 0.1859 6.2052 0.3097 0.0265 0.2298 :VZZ001: EFG INSIDE SPHERE 1 = -0.160819 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7597 9.9764 0.0153 0.6068 1.1529 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4439 9.9223 -2.2581 0.0002 -2.1088 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7456 0.1809 0.0541 0.2670 0.0151 0.3005 :VZZ002: EFG INSIDE SPHERE 2 = -8.545058 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.845384654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408625142 Ry :2S 001: 2S -59.331057938 Ry :2PP001: 2P* -51.033394144 Ry :2P 001: 2P -50.115962068 Ry :3S 001: 3S -6.004046791 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 835.807 0.000 0.000 -835.807 :1S 002: 1S -2322.270360846 Ry :2S 002: 2S -355.326551030 Ry :2PP002: 2P* -332.851708541 Ry :2P 002: 2P -312.676765474 Ry :3S 002: 3S -70.070731724 Ry :3PP002: 3P* -60.832875705 Ry :3P 002: 3P -57.072565004 Ry :3DD002: 3D* -40.784438888 Ry :3D 002: 3D -39.998155446 Ry :4S 002: 4S -11.270073464 Ry :4PP002: 4P* -8.096307088 Ry :4P 002: 4P -7.382865552 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799474 0.000000 14883.061985 14888.861459 :RTO002: 2 114.789174 0.000000 226135.416217 226250.205391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2673292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0290375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3890222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0141066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0057494 :DIS : CHARGE DISTANCE ( 0.0141066 for atom 1 spin 1) 0.0099280 :BIG check (qbig,qrms,qtot) 0.470D-02 0.762D-02 0.993D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37353 DISTAN 0.0005662 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0024203 :REDuction and DMIX in Broyd: 1.0803 0.2000 :INFO : Dynamic rescale 0.695D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.0096 Expected 0.0210 Next 0.0209 All 1.0130 :INFO : Bounds 0.987D-01 0.200D+00 0.478D+01 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 6.955 RED 1.010 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.987D-01 0.209D-01 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.242D-02 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.647D-03 |PRATT|= 0.144D-01 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3889582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.371 0.000 0.000 -51.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.371000000 partial forces ------- FeTe.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40950E+00 :EFG001: EFG = -0.29677 *10**21 V / m**2 V20 TOT/SRF= -0.25701 0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14838 0.00000 0.00000 0.14838 0.00000 0.00000 0.00000 0.14838 0.00000 0.00000 0.14838 0.00000 0.00000 0.00000 -0.29677 0.00000 0.00000 -0.29677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10511E+00 :EFG002: EFG = -8.52324 *10**21 V / m**2 V20 TOT/SRF= -7.38134 0.01348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26162 0.00000 0.00000 4.26162 0.00000 0.00000 0.00000 4.26162 0.00000 0.00000 4.26162 0.00000 0.00000 0.00000 -8.52324 0.00000 0.00000 -8.52324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.206 0.000 0.000 784.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383872E-03 :DEN : DENSITY INTEGRALS = -12809.455825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48233 0.63870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.48233 -0.73250 v5,v5c,v5x 0.12725 0.63870 -0.51144 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71116 -0.70105 v5,v5c,v5x 0.01010 0.71116 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5160928 -3.5160928 -3.5088148 -3.5088148 -3.5077973 :EIG00006: -3.5061830 -2.2596068 -2.2595820 -2.2583866 -2.2582976 :EIG00011: -2.2580897 -2.2580897 -2.2578452 -2.2578452 -2.2567498 :EIG00016: -2.2567077 -0.4896615 -0.3868589 0.0070266 0.1585770 :EIG00021: 0.1940797 0.1940797 0.2145498 0.2805309 0.2805309 :EIG00026: 0.2936518 0.3263494 0.3825310 0.3957344 0.3957344 :EIG00031: 0.4265521 0.4578772 0.5939957 0.5939957 0.6905654 :EIG00036: 0.7959666 0.7987664 0.8619905 0.8619905 0.8684006 :EIG00041: 1.1344728 1.1480501 1.1566276 1.3379652 1.3379652 :EIG00046: 1.3702888 1.4047464 1.4328811 1.4328811 1.4609092 :EIG00051: 1.5467573 1.5467573 1.6403655 1.6982571 1.7046338 :EIG00056: 1.7046338 1.7086762 1.7306320 1.7627391 1.8658225 :EIG00061: 1.9278581 1.9278581 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157977 0.213691 2.00000000 :BAN00023: 23 0.184436 0.231298 2.00000000 :BAN00024: 24 0.212116 0.297390 2.00000000 :BAN00025: 25 0.244313 0.297390 2.00000000 :BAN00026: 26 0.248335 0.332077 2.00000000 :BAN00027: 27 0.272880 0.335592 2.00000000 :BAN00028: 28 0.281504 0.382540 1.97308498 :BAN00029: 29 0.324774 0.403914 1.86020271 :BAN00030: 30 0.325858 0.418569 1.81369102 :BAN00031: 31 0.356951 0.476220 0.22585848 :BAN00032: 32 0.357484 0.488902 0.12716280 :BAN00033: 33 0.429709 0.593996 0.00000000 :BAN00034: 34 0.429764 0.593996 0.00000000 :BAN00035: 35 0.680589 0.858347 0.00000000 :BAN00036: 36 0.681879 0.878224 0.00000000 :BAN00037: 37 0.701966 0.916407 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87478 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46380 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5152 6.2638 0.0328 2.1644 4.3509 0.0000 1.3492 1.1941 1.3016 2.4189 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4752 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4538 0.1859 6.2052 0.3097 0.0265 0.2297 :VZZ001: EFG INSIDE SPHERE 1 = -0.162647 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7597 9.9764 0.0153 0.6068 1.1529 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4439 9.9223 -2.2580 0.0002 -2.1088 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7456 0.1809 0.0541 0.2670 0.0151 0.3005 :VZZ002: EFG INSIDE SPHERE 2 = -8.544906 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.845444251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408612770 Ry :2S 001: 2S -59.331064324 Ry :2PP001: 2P* -51.033398261 Ry :2P 001: 2P -50.115966377 Ry :3S 001: 3S -6.004056225 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 835.596 0.000 0.000 -835.596 :1S 002: 1S -2322.270329972 Ry :2S 002: 2S -355.326524365 Ry :2PP002: 2P* -332.851680992 Ry :2P 002: 2P -312.676738188 Ry :3S 002: 3S -70.070712970 Ry :3PP002: 3P* -60.832856621 Ry :3P 002: 3P -57.072546248 Ry :3DD002: 3D* -40.784419186 Ry :3D 002: 3D -39.998135861 Ry :4S 002: 4S -11.270063371 Ry :4PP002: 4P* -8.096297466 Ry :4P 002: 4P -7.382856324 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799484 0.000000 14883.061824 14888.861308 :RTO002: 2 114.788904 0.000000 226135.415147 226250.204051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2673700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0290151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3889582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0140451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0057355 :DIS : CHARGE DISTANCE ( 0.0140451 for atom 1 spin 1) 0.0098903 :BIG check (qbig,qrms,qtot) 0.468D-02 0.759D-02 0.989D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37358 DISTAN 0.0005651 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0024091 :REDuction and DMIX in Broyd: 1.0804 0.2000 :INFO : Dynamic rescale 0.691D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9967 Expected 0.0209 Next 0.0197 All 0.9955 :INFO : Bounds 0.992D-01 0.200D+00 0.508D+01 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 6.913 RED 0.997 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.992D-01 0.197D-01 :DIRP : |BROYD|= 0.428D-03 |PRATT|= 0.241D-02 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.144D-01 ANGLE= 128.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3889569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2827154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.390 0.000 0.000 -51.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.390000000 partial forces ------- FeTe.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40948E+00 :EFG001: EFG = -0.29603 *10**21 V / m**2 V20 TOT/SRF= -0.25637 0.01093 V22 TOT/SRF= 0.00000 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 = 0.10509E+00 :EFG002: EFG = -8.52325 *10**21 V / m**2 V20 TOT/SRF= -7.38135 0.01348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26163 0.00000 0.00000 4.26163 0.00000 0.00000 0.00000 4.26163 0.00000 0.00000 4.26163 0.00000 0.00000 0.00000 -8.52325 0.00000 0.00000 -8.52325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.447 0.000 0.000 786.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384214E-03 :DEN : DENSITY INTEGRALS = -12809.457393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48232 0.63873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.48232 -0.73250 v5,v5c,v5x 0.12727 0.63873 -0.51145 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71115 -0.70105 v5,v5c,v5x 0.01010 0.71115 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5160104 -3.5160104 -3.5087316 -3.5087316 -3.5077103 :EIG00006: -3.5060958 -2.2596465 -2.2596218 -2.2584265 -2.2583375 :EIG00011: -2.2581295 -2.2581295 -2.2578850 -2.2578850 -2.2567896 :EIG00016: -2.2567475 -0.4896769 -0.3868780 0.0070293 0.1586068 :EIG00021: 0.1941120 0.1941120 0.2146018 0.2805471 0.2805471 :EIG00026: 0.2937044 0.3264076 0.3825990 0.3957736 0.3957736 :EIG00031: 0.4266240 0.4578828 0.5940123 0.5940123 0.6905564 :EIG00036: 0.7959809 0.7987807 0.8619920 0.8619920 0.8683976 :EIG00041: 1.1344846 1.1480597 1.1566354 1.3379617 1.3379617 :EIG00046: 1.3702835 1.4047477 1.4328799 1.4328799 1.4608953 :EIG00051: 1.5467614 1.5467614 1.6403710 1.6982585 1.7046325 :EIG00056: 1.7046325 1.7086748 1.7306427 1.7627344 1.8658234 :EIG00061: 1.9278673 1.9278673 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157986 0.213711 2.00000000 :BAN00023: 23 0.184448 0.231349 2.00000000 :BAN00024: 24 0.212131 0.297418 2.00000000 :BAN00025: 25 0.244364 0.297418 2.00000000 :BAN00026: 26 0.248386 0.332137 2.00000000 :BAN00027: 27 0.272925 0.335638 2.00000000 :BAN00028: 28 0.281551 0.382608 1.97314534 :BAN00029: 29 0.324836 0.403929 1.86004854 :BAN00030: 30 0.325919 0.418595 1.81366538 :BAN00031: 31 0.357018 0.476251 0.22591947 :BAN00032: 32 0.357551 0.488929 0.12724044 :BAN00033: 33 0.429770 0.594012 0.00000000 :BAN00034: 34 0.429825 0.594012 0.00000000 :BAN00035: 35 0.680609 0.858355 0.00000000 :BAN00036: 36 0.681898 0.878230 0.00000000 :BAN00037: 37 0.701983 0.916412 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87484 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46386 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5153 6.2633 0.0328 2.1644 4.3509 0.0000 1.3491 1.1940 1.3015 2.4187 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4751 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4539 0.1859 6.2048 0.3097 0.0265 0.2298 :VZZ001: EFG INSIDE SPHERE 1 = -0.160476 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7599 9.9764 0.0153 0.6069 1.1530 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4440 9.9223 -2.2581 0.0002 -2.1090 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7457 0.1809 0.0541 0.2670 0.0151 0.3005 :VZZ002: EFG INSIDE SPHERE 2 = -8.540605 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.844520644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408392865 Ry :2S 001: 2S -59.330890207 Ry :2PP001: 2P* -51.033217416 Ry :2P 001: 2P -50.115786140 Ry :3S 001: 3S -6.003967373 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 837.186 0.000 0.000 -837.186 :1S 002: 1S -2322.270371267 Ry :2S 002: 2S -355.326569372 Ry :2PP002: 2P* -332.851725190 Ry :2P 002: 2P -312.676782621 Ry :3S 002: 3S -70.070763106 Ry :3PP002: 3P* -60.832906576 Ry :3P 002: 3P -57.072596273 Ry :3DD002: 3D* -40.784468815 Ry :3D 002: 3D -39.998185535 Ry :4S 002: 4S -11.270107569 Ry :4PP002: 4P* -8.096340872 Ry :4P 002: 4P -7.382899147 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799519 0.000000 14883.059813 14888.859332 :RTO002: 2 114.791047 0.000000 226135.415351 226250.206398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2669495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0292239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3889569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2827154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0145252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0059620 :DIS : CHARGE DISTANCE ( 0.0145252 for atom 1 spin 1) 0.0102436 :BIG check (qbig,qrms,qtot) 0.484D-02 0.785D-02 0.102D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37350 DISTAN 0.0005857 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0025059 :REDuction and DMIX in Broyd: 1.0797 0.2000 :INFO : Dynamic rescale 0.688D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0383 Expected 0.0197 Next 0.0252 All 1.0400 :INFO : Bounds 0.953D-01 0.200D+00 0.396D+01 0.953D-01 :DIRM : MEMORY 8/8 RESCALE 6.875 RED 1.038 PRED 0.020 NEXT 0.025 :INFO : DMIXM and Projections 0.953D-01 0.252D-01 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.239D-02 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.144D-01 ANGLE= 128.2 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3887288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2828908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.739 0.000 0.000 -50.739 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 -50.739 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 -50.739000000 partial forces ------- FeTe.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40948E+00 :EFG001: EFG = -0.29840 *10**21 V / m**2 V20 TOT/SRF= -0.25842 0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14920 0.00000 0.00000 0.14920 0.00000 0.00000 0.00000 0.14920 0.00000 0.00000 0.14920 0.00000 0.00000 0.00000 -0.29840 0.00000 0.00000 -0.29840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10507E+00 :EFG002: EFG = -8.51645 *10**21 V / m**2 V20 TOT/SRF= -7.37547 0.01349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25823 0.00000 0.00000 4.25823 0.00000 0.00000 0.00000 4.25823 0.00000 0.00000 4.25823 0.00000 0.00000 0.00000 -8.51645 0.00000 0.00000 -8.51645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.562 0.000 0.000 787.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384099E-03 :DEN : DENSITY INTEGRALS = -12809.467697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48224 0.63873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.48224 -0.73248 v5,v5c,v5x 0.12726 0.63873 -0.51146 :VZERY:v0,v0c,v0x -0.68494 0.00000 -0.68494 v5,v5c,v5x -0.68494 0.00000 -0.68494 :VZERX:v0,v0c,v0x 0.01007 0.71113 -0.70106 v5,v5c,v5x 0.01007 0.71113 -0.70106 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5158097 -3.5158097 -3.5085294 -3.5085294 -3.5074907 :EIG00006: -3.5058758 -2.2596687 -2.2596440 -2.2584489 -2.2583599 :EIG00011: -2.2581535 -2.2581535 -2.2579090 -2.2579090 -2.2568142 :EIG00016: -2.2567722 -0.4896883 -0.3868939 0.0070473 0.1586990 :EIG00021: 0.1942174 0.1942174 0.2147499 0.2806104 0.2806104 :EIG00026: 0.2938474 0.3265697 0.3827740 0.3958837 0.3958837 :EIG00031: 0.4268078 0.4578963 0.5940641 0.5940641 0.6905615 :EIG00036: 0.7960256 0.7988248 0.8620106 0.8620106 0.8684112 :EIG00041: 1.1345149 1.1480764 1.1566567 1.3379732 1.3379732 :EIG00046: 1.3702689 1.4047491 1.4328789 1.4328789 1.4608839 :EIG00051: 1.5467788 1.5467788 1.6403852 1.6982700 1.7046337 :EIG00056: 1.7046337 1.7086958 1.7306724 1.7627421 1.8658342 :EIG00061: 1.9278896 1.9278896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158020 0.213766 2.00000000 :BAN00023: 23 0.184498 0.231495 2.00000000 :BAN00024: 24 0.212179 0.297512 2.00000000 :BAN00025: 25 0.244508 0.297512 2.00000000 :BAN00026: 26 0.248530 0.332304 2.00000000 :BAN00027: 27 0.273049 0.335763 2.00000000 :BAN00028: 28 0.281685 0.382783 1.97329327 :BAN00029: 29 0.325003 0.403969 1.85967467 :BAN00030: 30 0.326085 0.418678 1.81356163 :BAN00031: 31 0.357200 0.476337 0.22605245 :BAN00032: 32 0.357732 0.489005 0.12741798 :BAN00033: 33 0.429925 0.594064 0.00000000 :BAN00034: 34 0.429979 0.594064 0.00000000 :BAN00035: 35 0.680657 0.858379 0.00000000 :BAN00036: 36 0.681946 0.878254 0.00000000 :BAN00037: 37 0.702031 0.916444 0.00000000 Energy to separate low and high energystates: -0.04295 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.266395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4467 6.5153 6.2622 0.0328 2.1644 4.3509 0.0000 1.3489 1.1938 1.3014 2.4181 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4749 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4539 0.1860 6.2037 0.3099 0.0265 0.2299 :VZZ001: EFG INSIDE SPHERE 1 = -0.152791 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7603 9.9764 0.0153 0.6070 1.1533 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4440 9.9223 -2.2581 0.0002 -2.1092 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7462 0.1810 0.0541 0.2672 0.0151 0.3007 :VZZ002: EFG INSIDE SPHERE 2 = -8.531938 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.840216656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408247941 Ry :2S 001: 2S -59.330673836 Ry :2PP001: 2P* -51.033009288 Ry :2P 001: 2P -50.115577293 Ry :3S 001: 3S -6.003752007 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 837.873 0.000 0.000 -837.873 :1S 002: 1S -2322.270297481 Ry :2S 002: 2S -355.326516538 Ry :2PP002: 2P* -332.851667787 Ry :2P 002: 2P -312.676726564 Ry :3S 002: 3S -70.070750568 Ry :3PP002: 3P* -60.832892371 Ry :3P 002: 3P -57.072583613 Ry :3DD002: 3D* -40.784451416 Ry :3D 002: 3D -39.998168704 Ry :4S 002: 4S -11.270126398 Ry :4PP002: 4P* -8.096360709 Ry :4P 002: 4P -7.382919941 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799239 0.000000 14883.059766 14888.859006 :RTO002: 2 114.793281 0.000000 226135.411151 226250.204432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4030694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2658741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0297066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3887288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2828908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0157765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0064780 :DIS : CHARGE DISTANCE ( 0.0157765 for atom 1 spin 1) 0.0111272 :BIG check (qbig,qrms,qtot) 0.526D-02 0.853D-02 0.111D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37344 DISTAN 0.0006311 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0027285 :REDuction and DMIX in Broyd: 1.0780 0.2000 :INFO : Dynamic rescale 0.680D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 1.0832 Expected 0.0252 Next 0.0199 All 1.0885 :INFO : Bounds 0.876D-01 0.200D+00 0.504D+01 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 6.804 RED 1.083 PRED 0.025 NEXT 0.020 :INFO : DMIXM and Projections 0.876D-01 0.199D-01 :DIRP : |BROYD|= 0.806D-03 |PRATT|= 0.234D-02 ANGLE= 76.3 DEGREES :DIRB : |BROYD|= 0.481D-02 |PRATT|= 0.144D-01 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3890516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.311 0.000 0.000 -50.311 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 -50.311 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 -50.311000000 partial forces ------- FeTe.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40947E+00 :EFG001: EFG = -0.29239 *10**21 V / m**2 V20 TOT/SRF= -0.25321 0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14619 0.00000 0.00000 0.14619 0.00000 0.00000 0.00000 0.14619 0.00000 0.00000 0.14619 0.00000 0.00000 0.00000 -0.29239 0.00000 0.00000 -0.29239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10510E+00 :EFG002: EFG = -8.53110 *10**21 V / m**2 V20 TOT/SRF= -7.38815 0.01347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26555 0.00000 0.00000 4.26555 0.00000 0.00000 0.00000 4.26555 0.00000 0.00000 4.26555 0.00000 0.00000 0.00000 -8.53110 0.00000 0.00000 -8.53110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.976 0.000 0.000 787.976 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384446E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384446E-03 :DEN : DENSITY INTEGRALS = -12809.456282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48236 0.63875 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.48236 -0.73250 v5,v5c,v5x 0.12730 0.63875 -0.51146 :VZERY:v0,v0c,v0x -0.68495 0.00000 -0.68495 v5,v5c,v5x -0.68495 0.00000 -0.68495 :VZERX:v0,v0c,v0x 0.01010 0.71116 -0.70105 v5,v5c,v5x 0.01010 0.71116 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5160621 -3.5160621 -3.5087836 -3.5087836 -3.5077821 :EIG00006: -3.5061677 -2.2596391 -2.2596143 -2.2584190 -2.2583299 :EIG00011: -2.2581205 -2.2581205 -2.2578760 -2.2578760 -2.2567799 :EIG00016: -2.2567378 -0.4896773 -0.3868770 0.0070223 0.1585764 :EIG00021: 0.1940723 0.1940723 0.2145556 0.2805228 0.2805228 :EIG00026: 0.2936563 0.3263510 0.3825512 0.3957373 0.3957373 :EIG00031: 0.4265747 0.4578853 0.5939986 0.5939986 0.6905479 :EIG00036: 0.7959672 0.7987656 0.8619828 0.8619828 0.8683866 :EIG00041: 1.1344769 1.1480580 1.1566308 1.3379504 1.3379504 :EIG00046: 1.3702952 1.4047522 1.4328844 1.4328844 1.4608922 :EIG00051: 1.5467584 1.5467584 1.6403679 1.6982557 1.7046321 :EIG00056: 1.7046321 1.7086605 1.7306369 1.7627268 1.8658183 :EIG00061: 1.9278614 1.9278614 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157974 0.213697 2.00000000 :BAN00023: 23 0.184429 0.231303 2.00000000 :BAN00024: 24 0.212118 0.297382 2.00000000 :BAN00025: 25 0.244319 0.297382 2.00000000 :BAN00026: 26 0.248338 0.332079 2.00000000 :BAN00027: 27 0.272886 0.335599 2.00000000 :BAN00028: 28 0.281504 0.382560 1.97310153 :BAN00029: 29 0.324781 0.403921 1.86010259 :BAN00030: 30 0.325867 0.418565 1.81370447 :BAN00031: 31 0.356958 0.476226 0.22590051 :BAN00032: 32 0.357492 0.488908 0.12719090 :BAN00033: 33 0.429724 0.593999 0.00000000 :BAN00034: 34 0.429780 0.593999 0.00000000 :BAN00035: 35 0.680596 0.858349 0.00000000 :BAN00036: 36 0.681885 0.878224 0.00000000 :BAN00037: 37 0.701970 0.916398 0.00000000 Energy to separate low and high energystates: -0.04298 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87479 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46381 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.267828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5153 6.2636 0.0328 2.1644 4.3509 0.0000 1.3492 1.1940 1.3015 2.4189 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4752 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1314 0.4539 0.1859 6.2051 0.3097 0.0265 0.2297 :VZZ001: EFG INSIDE SPHERE 1 = -0.166756 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7597 9.9764 0.0153 0.6068 1.1529 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4439 9.9223 -2.2581 0.0002 -2.1090 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7456 0.1809 0.0541 0.2670 0.0151 0.3005 :VZZ002: EFG INSIDE SPHERE 2 = -8.542646 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.845835841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408313815 Ry :2S 001: 2S -59.330883930 Ry :2PP001: 2P* -51.033201727 Ry :2P 001: 2P -50.115771288 Ry :3S 001: 3S -6.004026591 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 838.376 0.000 0.000 -838.376 :1S 002: 1S -2322.270387778 Ry :2S 002: 2S -355.326580152 Ry :2PP002: 2P* -332.851737209 Ry :2P 002: 2P -312.676794274 Ry :3S 002: 3S -70.070763190 Ry :3PP002: 3P* -60.832907100 Ry :3P 002: 3P -57.072596398 Ry :3DD002: 3D* -40.784470176 Ry :3D 002: 3D -39.998186746 Ry :4S 002: 4S -11.270100040 Ry :4PP002: 4P* -8.096333112 Ry :4P 002: 4P -7.382891164 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799801 0.000000 14883.058287 14888.858088 :RTO002: 2 114.790702 0.000000 226135.416382 226250.207084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2673066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0290579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3890516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2826534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0228208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0141508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0057914 :DIS : CHARGE DISTANCE ( 0.0141508 for atom 1 spin 1) 0.0099711 :BIG check (qbig,qrms,qtot) 0.472D-02 0.765D-02 0.997D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37354 DISTAN 0.0005695 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0024463 :REDuction and DMIX in Broyd: 1.0803 0.2000 :INFO : Dynamic rescale 0.677D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.8995 Expected 0.0199 Next 0.0330 All 0.8967 :INFO : Bounds 0.977D-01 0.200D+00 0.303D+01 0.977D-01 :DIRM : MEMORY 8/8 RESCALE 6.770 RED 0.899 PRED 0.020 NEXT 0.033 :INFO : DMIXM and Projections 0.977D-01 0.330D-01 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.234D-02 ANGLE= 113.9 DEGREES :DIRB : |BROYD|= 0.683D-02 |PRATT|= 0.144D-01 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3890389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2828192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226613 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.400 0.000 0.000 -50.400 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 -50.400 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 -50.400000000 partial forces ------- FeTe.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40950E+00 :EFG001: EFG = -0.27955 *10**21 V / m**2 V20 TOT/SRF= -0.24210 0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13977 0.00000 0.00000 0.13977 0.00000 0.00000 0.00000 0.13977 0.00000 0.00000 0.13977 0.00000 0.00000 0.00000 -0.27955 0.00000 0.00000 -0.27955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10506E+00 :EFG002: EFG = -8.55607 *10**21 V / m**2 V20 TOT/SRF= -7.40977 0.01341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27804 0.00000 0.00000 4.27804 0.00000 0.00000 0.00000 4.27804 0.00000 0.00000 4.27804 0.00000 0.00000 0.00000 -8.55607 0.00000 0.00000 -8.55607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.516 0.000 0.000 786.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386027E-03 :DEN : DENSITY INTEGRALS = -12809.467711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48228 0.63876 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21479 -0.48228 -0.73251 v5,v5c,v5x 0.12728 0.63876 -0.51148 :VZERY:v0,v0c,v0x -0.68496 0.00000 -0.68496 v5,v5c,v5x -0.68496 0.00000 -0.68496 :VZERX:v0,v0c,v0x 0.01009 0.71114 -0.70105 v5,v5c,v5x 0.01009 0.71114 -0.70105 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5157582 -3.5157582 -3.5084769 -3.5084769 -3.5074817 :EIG00006: -3.5058666 -2.2597593 -2.2597345 -2.2585399 -2.2584508 :EIG00011: -2.2582354 -2.2582354 -2.2579909 -2.2579909 -2.2568925 :EIG00016: -2.2568504 -0.4897110 -0.3869182 0.0070327 0.1587055 :EIG00021: 0.1942007 0.1942007 0.2147597 0.2805947 0.2805947 :EIG00026: 0.2938357 0.3265559 0.3828090 0.3958786 0.3958786 :EIG00031: 0.4268432 0.4578862 0.5940566 0.5940566 0.6905418 :EIG00036: 0.7960426 0.7988094 0.8619910 0.8619910 0.8683789 :EIG00041: 1.1345186 1.1480815 1.1566370 1.3379577 1.3379577 :EIG00046: 1.3702624 1.4047501 1.4328697 1.4328697 1.4608685 :EIG00051: 1.5467694 1.5467694 1.6403746 1.6982454 1.7046291 :EIG00056: 1.7046291 1.7086802 1.7306762 1.7627306 1.8658339 :EIG00061: 1.9278893 1.9278893 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158011 0.213761 2.00000000 :BAN00023: 23 0.184481 0.231503 2.00000000 :BAN00024: 24 0.212167 0.297498 2.00000000 :BAN00025: 25 0.244516 0.297498 2.00000000 :BAN00026: 26 0.248526 0.332294 2.00000000 :BAN00027: 27 0.273046 0.335751 2.00000000 :BAN00028: 28 0.281681 0.382818 1.97334110 :BAN00029: 29 0.325009 0.403961 1.85941294 :BAN00030: 30 0.326097 0.418667 1.81357453 :BAN00031: 31 0.357199 0.476335 0.22621320 :BAN00032: 32 0.357732 0.489001 0.12746027 :BAN00033: 33 0.429937 0.594057 0.00000000 :BAN00034: 34 0.429991 0.594057 0.00000000 :BAN00035: 35 0.680662 0.858369 0.00000000 :BAN00036: 36 0.681951 0.878244 0.00000000 :BAN00037: 37 0.702023 0.916431 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87501 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.266299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5154 6.2620 0.0328 2.1644 4.3510 0.0000 1.3489 1.1937 1.3013 2.4181 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4749 0.0585 -0.4592 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4540 0.1860 6.2035 0.3099 0.0265 0.2299 :VZZ001: EFG INSIDE SPHERE 1 = -0.164521 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.032113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7604 9.9764 0.0153 0.6070 1.1534 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4440 9.9223 -2.2582 0.0002 -2.1092 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7462 0.1810 0.0541 0.2672 0.0151 0.3007 :VZZ002: EFG INSIDE SPHERE 2 = -8.528095 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.841694550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.407194453 Ry :2S 001: 2S -59.330117624 Ry :2PP001: 2P* -51.032387124 Ry :2P 001: 2P -50.114960997 Ry :3S 001: 3S -6.003708282 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 836.996 0.000 0.000 -836.996 :1S 002: 1S -2322.270535103 Ry :2S 002: 2S -355.326735864 Ry :2PP002: 2P* -332.851891176 Ry :2P 002: 2P -312.676948745 Ry :3S 002: 3S -70.070925337 Ry :3PP002: 3P* -60.833069122 Ry :3P 002: 3P -57.072758158 Ry :3DD002: 3D* -40.784632102 Ry :3D 002: 3D -39.998348653 Ry :4S 002: 4S -11.270231545 Ry :4PP002: 4P* -8.096461882 Ry :4P 002: 4P -7.383017849 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799784 0.000000 14883.047439 14888.847224 :RTO002: 2 114.795896 0.000000 226135.418264 226250.214160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4031074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2657781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0297837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3890389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2828192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226613 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0156807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0065576 :DIS : CHARGE DISTANCE ( 0.0156807 for atom 1 spin 1) 0.0111191 :BIG check (qbig,qrms,qtot) 0.523D-02 0.850D-02 0.111D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37345 DISTAN 0.0006428 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0027774 :REDuction and DMIX in Broyd: 1.0780 0.2000 :INFO : Dynamic rescale 0.671D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.1321 Expected 0.0330 Next 0.0244 All 1.1351 :INFO : Bounds 0.860D-01 0.200D+00 0.410D+01 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 6.707 RED 1.132 PRED 0.033 NEXT 0.024 :INFO : DMIXM and Projections 0.860D-01 0.244D-01 :DIRP : |BROYD|= 0.443D-03 |PRATT|= 0.231D-02 ANGLE= 73.9 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.144D-01 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3892129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2827111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.480 0.000 0.000 -50.480 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 -50.480 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 -50.480000000 partial forces ------- FeTe.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40953E+00 :EFG001: EFG = -0.28059 *10**21 V / m**2 V20 TOT/SRF= -0.24299 0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14029 0.00000 0.00000 0.14029 0.00000 0.00000 0.00000 0.14029 0.00000 0.00000 0.14029 0.00000 0.00000 0.00000 -0.28059 0.00000 0.00000 -0.28059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10507E+00 :EFG002: EFG = -8.55107 *10**21 V / m**2 V20 TOT/SRF= -7.40544 0.01341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27554 0.00000 0.00000 4.27554 0.00000 0.00000 0.00000 4.27554 0.00000 0.00000 4.27554 0.00000 0.00000 0.00000 -8.55107 0.00000 0.00000 -8.55107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.280 0.000 0.000 781.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386339E-03 :DEN : DENSITY INTEGRALS = -12809.467988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48231 0.63873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.48231 -0.73252 v5,v5c,v5x 0.12725 0.63873 -0.51148 :VZERY:v0,v0c,v0x -0.68496 0.00000 -0.68496 v5,v5c,v5x -0.68496 0.00000 -0.68496 :VZERX:v0,v0c,v0x 0.01010 0.71116 -0.70106 v5,v5c,v5x 0.01010 0.71116 -0.70106 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5158202 -3.5158202 -3.5085394 -3.5085394 -3.5075209 :EIG00006: -3.5059060 -2.2597403 -2.2597155 -2.2585208 -2.2584318 :EIG00011: -2.2582169 -2.2582169 -2.2579725 -2.2579725 -2.2568740 :EIG00016: -2.2568319 -0.4896962 -0.3869000 0.0070299 0.1586817 :EIG00021: 0.1941848 0.1941848 0.2147164 0.2805889 0.2805889 :EIG00026: 0.2938082 0.3265275 0.3827535 0.3958562 0.3958562 :EIG00031: 0.4267842 0.4578773 0.5940483 0.5940483 0.6905571 :EIG00036: 0.7960414 0.7988049 0.8619884 0.8619884 0.8683887 :EIG00041: 1.1345172 1.1480758 1.1566299 1.3379663 1.3379663 :EIG00046: 1.3702612 1.4047495 1.4328706 1.4328706 1.4608845 :EIG00051: 1.5467666 1.5467666 1.6403837 1.6982460 1.7046350 :EIG00056: 1.7046350 1.7086910 1.7306682 1.7627488 1.8658389 :EIG00061: 1.9278834 1.9278834 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.158004 0.213744 2.00000000 :BAN00023: 23 0.184477 0.231462 2.00000000 :BAN00024: 24 0.212157 0.297485 2.00000000 :BAN00025: 25 0.244475 0.297485 2.00000000 :BAN00026: 26 0.248493 0.332263 2.00000000 :BAN00027: 27 0.273016 0.335724 2.00000000 :BAN00028: 28 0.281654 0.382763 1.97329153 :BAN00029: 29 0.324970 0.403948 1.85960838 :BAN00030: 30 0.326055 0.418655 1.81359002 :BAN00031: 31 0.357160 0.476315 0.22611015 :BAN00032: 32 0.357692 0.488984 0.12739992 :BAN00033: 33 0.429897 0.594048 0.00000000 :BAN00034: 34 0.429952 0.594048 0.00000000 :BAN00035: 35 0.680656 0.858365 0.00000000 :BAN00036: 36 0.681945 0.878241 0.00000000 :BAN00037: 37 0.702008 0.916433 0.00000000 Energy to separate low and high energystates: -0.04297 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.266583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5153 6.2623 0.0328 2.1644 4.3509 0.0000 1.3489 1.1938 1.3014 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4750 0.0585 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1315 0.4539 0.1860 6.2038 0.3098 0.0265 0.2298 :VZZ001: EFG INSIDE SPHERE 1 = -0.159079 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7602 9.9764 0.0153 0.6070 1.1533 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1532 -0.3976 0.0141 -0.4440 9.9223 -2.2582 0.0002 -2.1090 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1530 1.7461 0.1810 0.0541 0.2671 0.0151 0.3006 :VZZ002: EFG INSIDE SPHERE 2 = -8.531718 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.842395539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.407189033 Ry :2S 001: 2S -59.330157062 Ry :2PP001: 2P* -51.032420936 Ry :2P 001: 2P -50.114995306 Ry :3S 001: 3S -6.003765581 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 833.060 0.000 0.000 -833.060 :1S 002: 1S -2322.270499963 Ry :2S 002: 2S -355.326706635 Ry :2PP002: 2P* -332.851860726 Ry :2P 002: 2P -312.676918655 Ry :3S 002: 3S -70.070904448 Ry :3PP002: 3P* -60.833047915 Ry :3P 002: 3P -57.072737180 Ry :3DD002: 3D* -40.784610363 Ry :3D 002: 3D -39.998327013 Ry :4S 002: 4S -11.270212551 Ry :4PP002: 4P* -8.096442912 Ry :4P 002: 4P -7.382998925 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.799769 0.000000 14883.046985 14888.846754 :RTO002: 2 114.794537 0.000000 226135.417709 226250.212246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4028075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2660621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0296496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3892129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2827111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0226825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0152813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0064152 :DIS : CHARGE DISTANCE ( 0.0152813 for atom 1 spin 1) 0.0108483 :BIG check (qbig,qrms,qtot) 0.509D-02 0.829D-02 0.108D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37345 DISTAN 0.0006297 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0027086 :REDuction and DMIX in Broyd: 1.0785 0.2000 :INFO : Dynamic rescale 0.655D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9775 Expected 0.0244 Next 0.0198 All 0.9754 :INFO : Bounds 0.882D-01 0.200D+00 0.505D+01 0.882D-01 :DIRM : MEMORY 8/8 RESCALE 6.550 RED 0.977 PRED 0.024 NEXT 0.020 :INFO : DMIXM and Projections 0.882D-01 0.198D-01 :DIRP : |BROYD|= 0.776D-03 |PRATT|= 0.226D-02 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.491D-02 |PRATT|= 0.143D-01 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3897478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2823512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.262949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.780 0.000 0.000 -51.780 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.780 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.780000000 partial forces ------- FeTe.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40951E+00 :EFG001: EFG = -0.27395 *10**21 V / m**2 V20 TOT/SRF= -0.23725 0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13698 0.00000 0.00000 0.13698 0.00000 0.00000 0.00000 0.13698 0.00000 0.00000 0.13698 0.00000 0.00000 0.00000 -0.27395 0.00000 0.00000 -0.27395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10513E+00 :EFG002: EFG = -8.55303 *10**21 V / m**2 V20 TOT/SRF= -7.40714 0.01342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27652 0.00000 0.00000 4.27652 0.00000 0.00000 0.00000 4.27652 0.00000 0.00000 4.27652 0.00000 0.00000 0.00000 -8.55303 0.00000 0.00000 -8.55303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.468 0.000 0.000 777.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386652E-03 :DEN : DENSITY INTEGRALS = -12809.464088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48253 0.63879 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21508 -0.48253 -0.73256 v5,v5c,v5x 0.12732 0.63879 -0.51147 :VZERY:v0,v0c,v0x -0.68497 0.00000 -0.68497 v5,v5c,v5x -0.68497 0.00000 -0.68497 :VZERX:v0,v0c,v0x 0.01012 0.71120 -0.70107 v5,v5c,v5x 0.01012 0.71120 -0.70107 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5125 E(BOTTOM)= -3.535 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5161736 -3.5161736 -3.5088954 -3.5088954 -3.5078637 :EIG00006: -3.5062493 -2.2596510 -2.2596262 -2.2584311 -2.2583421 :EIG00011: -2.2581273 -2.2581273 -2.2578828 -2.2578828 -2.2567835 :EIG00016: -2.2567414 -0.4896683 -0.3868617 0.0070012 0.1585046 :EIG00021: 0.1940059 0.1940059 0.2144390 0.2804865 0.2804865 :EIG00026: 0.2935807 0.3262665 0.3824319 0.3956739 0.3956739 :EIG00031: 0.4264513 0.4578721 0.5939778 0.5939778 0.6905571 :EIG00036: 0.7959722 0.7987443 0.8619537 0.8619537 0.8683781 :EIG00041: 1.1344830 1.1480560 1.1566057 1.3379412 1.3379412 :EIG00046: 1.3703012 1.4047612 1.4328901 1.4328901 1.4609027 :EIG00051: 1.5467512 1.5467512 1.6404007 1.6982458 1.7046449 :EIG00056: 1.7046449 1.7086601 1.7306234 1.7627596 1.8658277 :EIG00061: 1.9278466 1.9278466 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157945 0.213657 2.00000000 :BAN00023: 23 0.184399 0.231192 2.00000000 :BAN00024: 24 0.212087 0.297328 2.00000000 :BAN00025: 25 0.244210 0.297328 2.00000000 :BAN00026: 26 0.248245 0.331990 2.00000000 :BAN00027: 27 0.272804 0.335530 2.00000000 :BAN00028: 28 0.281420 0.382441 1.97299420 :BAN00029: 29 0.324680 0.403894 1.86043938 :BAN00030: 30 0.325761 0.418515 1.81377697 :BAN00031: 31 0.356854 0.476177 0.22571275 :BAN00032: 32 0.357388 0.488866 0.12707670 :BAN00033: 33 0.429641 0.593978 0.00000000 :BAN00034: 34 0.429697 0.593978 0.00000000 :BAN00035: 35 0.680592 0.858338 0.00000000 :BAN00036: 36 0.681883 0.878213 0.00000000 :BAN00037: 37 0.701929 0.916383 0.00000000 Energy to separate low and high energystates: -0.04300 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87470 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46373 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.268536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4468 6.5153 6.2643 0.0328 2.1644 4.3509 0.0000 1.3493 1.1942 1.3017 2.4192 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0791 -0.4417 6.0614 -3.4753 0.0586 -0.4591 0.0063 -0.7431 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3677 0.1314 0.4539 0.1859 6.2058 0.3096 0.0265 0.2297 :VZZ001: EFG INSIDE SPHERE 1 = -0.160853 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.031076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2775 1.7594 9.9764 0.0153 0.6067 1.1527 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1531 -0.3976 0.0141 -0.4439 9.9223 -2.2581 0.0002 -2.1086 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1243 0.1529 1.7453 0.1809 0.0541 0.2669 0.0151 0.3004 :VZZ002: EFG INSIDE SPHERE 2 = -8.547256 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.848680872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.407333470 Ry :2S 001: 2S -59.330464620 Ry :2PP001: 2P* -51.032708418 Ry :2P 001: 2P -50.115284545 Ry :3S 001: 3S -6.004127432 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 830.176 0.000 0.000 -830.176 :1S 002: 1S -2322.270342195 Ry :2S 002: 2S -355.326564663 Ry :2PP002: 2P* -332.851715488 Ry :2P 002: 2P -312.676774383 Ry :3S 002: 3S -70.070787995 Ry :3PP002: 3P* -60.832930424 Ry :3P 002: 3P -57.072620622 Ry :3DD002: 3D* -40.784491055 Ry :3D 002: 3D -39.998208054 Ry :4S 002: 4S -11.270116545 Ry :4PP002: 4P* -8.096347967 Ry :4P 002: 4P -7.382904891 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.800563 0.000000 14883.045664 14888.846227 :RTO002: 2 114.790439 0.000000 226135.414799 226250.205238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2680147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0287468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3897478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2823512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0131465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055121 :DIS : CHARGE DISTANCE ( 0.0131465 for atom 1 spin 1) 0.0093293 :BIG check (qbig,qrms,qtot) 0.438D-02 0.713D-02 0.933D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37357 DISTAN 0.0005441 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0023301 :REDuction and DMIX in Broyd: 1.0815 0.2000 :INFO : Dynamic rescale 0.639D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.8621 Expected 0.0198 Next 0.0485 All 0.8603 :INFO : Bounds 0.103D+00 0.200D+00 0.206D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 6.391 RED 0.862 PRED 0.020 NEXT 0.049 :INFO : DMIXM and Projections 0.103D+00 0.485D-01 :DIRP : |BROYD|= 0.387D-02 |PRATT|= 0.222D-02 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.294D-01 |PRATT|= 0.143D-01 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3926769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2803547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.708 0.000 0.000 -52.708 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 -52.708 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 -52.708000000 partial forces ------- FeTe.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40926E+00 :EFG001: EFG = -0.22358 *10**21 V / m**2 V20 TOT/SRF= -0.19362 0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11179 0.00000 0.00000 0.11179 0.00000 0.00000 0.00000 0.11179 0.00000 0.00000 0.11179 0.00000 0.00000 0.00000 -0.22358 0.00000 0.00000 -0.22358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10545E+00 :EFG002: EFG = -8.59992 *10**21 V / m**2 V20 TOT/SRF= -7.44775 0.01340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29996 0.00000 0.00000 4.29996 0.00000 0.00000 0.00000 4.29996 0.00000 0.00000 4.29996 0.00000 0.00000 0.00000 -8.59992 0.00000 0.00000 -8.59992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.407 0.000 0.000 780.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387390E-03 :DEN : DENSITY INTEGRALS = -12809.420967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48378 0.63932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21653 -0.48378 -0.73275 v5,v5c,v5x 0.12784 0.63932 -0.51148 :VZERY:v0,v0c,v0x -0.68505 0.00000 -0.68505 v5,v5c,v5x -0.68505 0.00000 -0.68505 :VZERX:v0,v0c,v0x 0.01029 0.71142 -0.70112 v5,v5c,v5x 0.01029 0.71142 -0.70112 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5183362 -3.5183362 -3.5110640 -3.5110640 -3.5101309 :EIG00006: -3.5085186 -2.2591806 -2.2591555 -2.2579579 -2.2578688 :EIG00011: -2.2576493 -2.2576493 -2.2574044 -2.2574044 -2.2562991 :EIG00016: -2.2562569 -0.4895576 -0.3866985 0.0068106 0.1573972 :EIG00021: 0.1928128 0.1928128 0.2127309 0.2797726 0.2797726 :EIG00026: 0.2920889 0.3245396 0.3804741 0.3944999 0.3944999 :EIG00031: 0.4244298 0.4578674 0.5935059 0.5935059 0.6904703 :EIG00036: 0.7954876 0.7983239 0.8617266 0.8617266 0.8682373 :EIG00041: 1.1342361 1.1479426 1.1564624 1.3377258 1.3377258 :EIG00046: 1.3705770 1.4048357 1.4330081 1.4330081 1.4609491 :EIG00051: 1.5466440 1.5466440 1.6404438 1.6982233 1.7046766 :EIG00056: 1.7046766 1.7083805 1.7303461 1.7627264 1.8657176 :EIG00061: 1.9276193 1.9276193 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157565 0.213113 2.00000000 :BAN00023: 23 0.183850 0.229572 2.00000000 :BAN00024: 24 0.211632 0.296261 2.00000000 :BAN00025: 25 0.242562 0.296261 2.00000000 :BAN00026: 26 0.246660 0.330196 2.00000000 :BAN00027: 27 0.271466 0.334281 2.00000000 :BAN00028: 28 0.279912 0.380483 1.97110363 :BAN00029: 29 0.322830 0.403562 1.86511961 :BAN00030: 30 0.323911 0.417595 1.81496903 :BAN00031: 31 0.354889 0.475300 0.22367584 :BAN00032: 32 0.355428 0.488115 0.12513189 :BAN00033: 33 0.428020 0.593506 0.00000000 :BAN00034: 34 0.428086 0.593506 0.00000000 :BAN00035: 35 0.680162 0.858158 0.00000000 :BAN00036: 36 0.681461 0.878021 0.00000000 :BAN00037: 37 0.701453 0.916022 0.00000000 Energy to separate low and high energystates: -0.04319 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87304 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.280802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4472 6.5150 6.2766 0.0328 2.1643 4.3508 0.0000 1.3515 1.1964 1.3031 2.4256 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4774 0.0588 -0.4587 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3679 0.1308 0.4535 0.1851 6.2178 0.3079 0.0264 0.2287 :VZZ001: EFG INSIDE SPHERE 1 = -0.218326 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7542 9.9762 0.0153 0.6052 1.1490 0.0000 1.9957 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4436 9.9223 -2.2576 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1248 0.1523 1.7399 0.1802 0.0539 0.2653 0.0151 0.2989 :VZZ002: EFG INSIDE SPHERE 2 = -8.637791 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.890854111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.6005692501 = 25.9826653985 sum_i Sigma_oo(i)*n(i)/2= 80.7206283374 *n/2= 80.6464207099 :EORB -0.741726548832 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.408424941 Ry :2S 001: 2S -59.332453201 Ry :2PP001: 2P* -51.034587661 Ry :2P 001: 2P -50.117173352 Ry :3S 001: 3S -6.006395729 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 832.659 0.000 0.000 -832.659 :1S 002: 1S -2322.269709535 Ry :2S 002: 2S -355.325960626 Ry :2PP002: 2P* -332.851105841 Ry :2P 002: 2P -312.676166412 Ry :3S 002: 3S -70.070226694 Ry :3PP002: 3P* -60.832367322 Ry :3P 002: 3P -57.072059334 Ry :3DD002: 3D* -40.783925082 Ry :3D 002: 3D -39.997642719 Ry :4S 002: 4S -11.269613224 Ry :4PP002: 4P* -8.095848857 Ry :4P 002: 4P -7.382409168 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.806006 0.000000 14883.039247 14888.845253 :RTO002: 2 114.769258 0.000000 226135.407535 226250.176793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3874341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2802820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0231167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3926769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2803547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DIS : CHARGE DISTANCE ( 0.0017701 for atom 1 spin 1) 0.0009593 :BIG check (qbig,qrms,qtot) 0.590D-03 0.888D-03 0.959D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37440 DISTAN 0.0000598 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0003317 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.648D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.1272 Expected 0.0485 Next 0.3503 All 0.1417 :INFO : Bounds 0.200D+00 0.200D+00 0.285D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.476 RED 0.127 PRED 0.049 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.482D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.396D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3923844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2804625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.252 0.000 0.000 -52.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.252 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.252000000 partial forces ------- FeTe.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40928E+00 :EFG001: EFG = -0.23715 *10**21 V / m**2 V20 TOT/SRF= -0.20538 0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11858 0.00000 0.00000 0.11858 0.00000 0.00000 0.00000 0.11858 0.00000 0.00000 0.11858 0.00000 0.00000 0.00000 -0.23715 0.00000 0.00000 -0.23715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10544E+00 :EFG002: EFG = -8.57068 *10**21 V / m**2 V20 TOT/SRF= -7.42243 0.01346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28534 0.00000 0.00000 4.28534 0.00000 0.00000 0.00000 4.28534 0.00000 0.00000 4.28534 0.00000 0.00000 0.00000 -8.57068 0.00000 0.00000 -8.57068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.566 0.000 0.000 784.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384899E-03 :DEN : DENSITY INTEGRALS = -12809.401422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48366 0.63925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21639 -0.48366 -0.73273 v5,v5c,v5x 0.12780 0.63925 -0.51145 :VZERY:v0,v0c,v0x -0.68504 0.00000 -0.68504 v5,v5c,v5x -0.68504 0.00000 -0.68504 :VZERX:v0,v0c,v0x 0.01029 0.71141 -0.70113 v5,v5c,v5x 0.01029 0.71141 -0.70113 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5183965 -3.5183965 -3.5111257 -3.5111257 -3.5102246 :EIG00006: -3.5086127 -2.2591701 -2.2591451 -2.2579468 -2.2578576 :EIG00011: -2.2576451 -2.2576451 -2.2574001 -2.2574001 -2.2562980 :EIG00016: -2.2562559 -0.4895512 -0.3866971 0.0068250 0.1574067 :EIG00021: 0.1928082 0.1928082 0.2127423 0.2797670 0.2797670 :EIG00026: 0.2920584 0.3245074 0.3804508 0.3944802 0.3944802 :EIG00031: 0.4244049 0.4578610 0.5934789 0.5934789 0.6904801 :EIG00036: 0.7954602 0.7983182 0.8617552 0.8617552 0.8682523 :EIG00041: 1.1342137 1.1479335 1.1564737 1.3377482 1.3377482 :EIG00046: 1.3705673 1.4048175 1.4329988 1.4329988 1.4609586 :EIG00051: 1.5466372 1.5466372 1.6404331 1.6982284 1.7046702 :EIG00056: 1.7046702 1.7083870 1.7303323 1.7627256 1.8657114 :EIG00061: 1.9276183 1.9276183 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157574 0.213105 2.00000000 :BAN00023: 23 0.183848 0.229579 2.00000000 :BAN00024: 24 0.211624 0.296251 2.00000000 :BAN00025: 25 0.242568 0.296251 2.00000000 :BAN00026: 26 0.246651 0.330163 2.00000000 :BAN00027: 27 0.271456 0.334253 2.00000000 :BAN00028: 28 0.279903 0.380460 1.97109030 :BAN00029: 29 0.322807 0.403554 1.86512595 :BAN00030: 30 0.323891 0.417588 1.81494488 :BAN00031: 31 0.354854 0.475278 0.22374748 :BAN00032: 32 0.355393 0.488094 0.12509140 :BAN00033: 33 0.427979 0.593479 0.00000000 :BAN00034: 34 0.428045 0.593479 0.00000000 :BAN00035: 35 0.680135 0.858152 0.00000000 :BAN00036: 36 0.681433 0.878017 0.00000000 :BAN00037: 37 0.701460 0.916028 0.00000000 Energy to separate low and high energystates: -0.04318 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87301 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5158 6.2664 0.0328 2.1644 4.3514 0.0000 1.3498 1.1986 1.2968 2.4212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0615 -3.4775 0.0588 -0.4587 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1315 0.4542 0.1850 6.2076 0.3080 0.0265 0.2285 :VZZ001: EFG INSIDE SPHERE 1 = -0.219974 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7576 9.9764 0.0153 0.6059 1.1517 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1526 -0.3974 0.0142 -0.4436 9.9223 -2.2576 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1523 1.7434 0.1800 0.0541 0.2656 0.0151 0.2989 :VZZ002: EFG INSIDE SPHERE 2 = -8.446901 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.891677922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409772744 Ry :2S 001: 2S -59.333185927 Ry :2PP001: 2P* -51.035402473 Ry :2P 001: 2P -50.117980859 Ry :3S 001: 3S -6.006477849 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 836.188 0.000 0.000 -836.188 :1S 002: 1S -2322.269761114 Ry :2S 002: 2S -355.325987237 Ry :2PP002: 2P* -332.851137593 Ry :2P 002: 2P -312.676196649 Ry :3S 002: 3S -70.070218766 Ry :3PP002: 3P* -60.832360685 Ry :3P 002: 3P -57.072051812 Ry :3DD002: 3D* -40.783920600 Ry :3D 002: 3D -39.997637846 Ry :4S 002: 4S -11.269603697 Ry :4PP002: 4P* -8.095840030 Ry :4P 002: 4P -7.382400757 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811038 0.000000 14883.055043 14888.866081 :RTO002: 2 114.761201 0.000000 226135.409796 226250.170997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2712560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0267513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3923844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2804625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032528 :DIS : CHARGE DISTANCE ( 0.0090483 for atom 1 spin 1) 0.0061506 :BIG check (qbig,qrms,qtot) 0.302D-02 0.481D-02 0.615D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37436 DISTAN 0.0003386 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0016127 :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.651D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 5.2743 Expected 0.3503 Next 0.0589 All 4.8746 :INFO : Bounds 0.100D+00 0.200D+00 0.170D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.515 RED 5.274 PRED 0.350 NEXT 0.059 :INFO : DMIXM and Projections 0.100D+00 0.589D-01 :DIRP : |BROYD|= 0.696D-03 |PRATT|= 0.137D-02 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.966D-02 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3927309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2801769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.287544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.622 0.000 0.000 -51.622 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.622 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.622000000 partial forces ------- FeTe.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.23623 *10**21 V / m**2 V20 TOT/SRF= -0.20458 0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11812 0.00000 0.00000 0.11812 0.00000 0.00000 0.00000 0.11812 0.00000 0.00000 0.11812 0.00000 0.00000 0.00000 -0.23623 0.00000 0.00000 -0.23623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10549E+00 :EFG002: EFG = -8.57281 *10**21 V / m**2 V20 TOT/SRF= -7.42427 0.01345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28641 0.00000 0.00000 4.28641 0.00000 0.00000 0.00000 4.28641 0.00000 0.00000 4.28641 0.00000 0.00000 0.00000 -8.57281 0.00000 0.00000 -8.57281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.189 0.000 0.000 781.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385649E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385649E-03 :DEN : DENSITY INTEGRALS = -12809.396637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48381 0.63927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21657 -0.48381 -0.73276 v5,v5c,v5x 0.12783 0.63927 -0.51144 :VZERY:v0,v0c,v0x -0.68505 0.00000 -0.68505 v5,v5c,v5x -0.68505 0.00000 -0.68505 :VZERX:v0,v0c,v0x 0.01031 0.71144 -0.70113 v5,v5c,v5x 0.01031 0.71144 -0.70113 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5186942 -3.5186942 -3.5114256 -3.5114256 -3.5105129 :EIG00006: -3.5089016 -2.2590902 -2.2590652 -2.2578667 -2.2577776 :EIG00011: -2.2575644 -2.2575644 -2.2573194 -2.2573194 -2.2562167 :EIG00016: -2.2561746 -0.4895240 -0.3866597 0.0067994 0.1572613 :EIG00021: 0.1926613 0.1926613 0.2125107 0.2796813 0.2796813 :EIG00026: 0.2918657 0.3242878 0.3801826 0.3943308 0.3943308 :EIG00031: 0.4241237 0.4578504 0.5934198 0.5934198 0.6904808 :EIG00036: 0.7954004 0.7982643 0.8617250 0.8617250 0.8682431 :EIG00041: 1.1341795 1.1479113 1.1564474 1.3377298 1.3377298 :EIG00046: 1.3705977 1.4048240 1.4330105 1.4330105 1.4609802 :EIG00051: 1.5466205 1.5466205 1.6404278 1.6982227 1.7046753 :EIG00056: 1.7046753 1.7083630 1.7302930 1.7627260 1.8657005 :EIG00061: 1.9275860 1.9275860 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157524 0.213028 2.00000000 :BAN00023: 23 0.183783 0.229354 2.00000000 :BAN00024: 24 0.211563 0.296121 2.00000000 :BAN00025: 25 0.242346 0.296121 2.00000000 :BAN00026: 26 0.246443 0.329934 2.00000000 :BAN00027: 27 0.271277 0.334098 2.00000000 :BAN00028: 28 0.279709 0.380192 1.97082944 :BAN00029: 29 0.322565 0.403504 1.86583472 :BAN00030: 30 0.323647 0.417476 1.81508530 :BAN00031: 31 0.354599 0.475163 0.22342962 :BAN00032: 32 0.355139 0.487995 0.12482092 :BAN00033: 33 0.427761 0.593420 0.00000000 :BAN00034: 34 0.427829 0.593420 0.00000000 :BAN00035: 35 0.680075 0.858125 0.00000000 :BAN00036: 36 0.681374 0.877991 0.00000000 :BAN00037: 37 0.701390 0.915986 0.00000000 Energy to separate low and high energystates: -0.04320 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87279 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46351 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5157 6.2680 0.0328 2.1644 4.3513 0.0000 1.3501 1.1989 1.2970 2.4220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4778 0.0588 -0.4586 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1314 0.4542 0.1849 6.2092 0.3078 0.0265 0.2284 :VZZ001: EFG INSIDE SPHERE 1 = -0.220777 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7569 9.9764 0.0153 0.6057 1.1512 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2575 0.0002 -2.1075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1523 1.7427 0.1800 0.0541 0.2654 0.0151 0.2987 :VZZ002: EFG INSIDE SPHERE 2 = -8.460455 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.896820702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409890818 Ry :2S 001: 2S -59.333447443 Ry :2PP001: 2P* -51.035646579 Ry :2P 001: 2P -50.118226492 Ry :3S 001: 3S -6.006783272 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 833.731 0.000 0.000 -833.731 :1S 002: 1S -2322.269693839 Ry :2S 002: 2S -355.325915227 Ry :2PP002: 2P* -332.851066714 Ry :2P 002: 2P -312.676125441 Ry :3S 002: 3S -70.070136182 Ry :3PP002: 3P* -60.832278531 Ry :3P 002: 3P -57.071969305 Ry :3DD002: 3D* -40.783839352 Ry :3D 002: 3D -39.997556460 Ry :4S 002: 4S -11.269519477 Ry :4PP002: 4P* -8.095756355 Ry :4P 002: 4P -7.382317441 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811641 0.000000 14883.053949 14888.865590 :RTO002: 2 114.756869 0.000000 226135.410223 226250.167092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3964983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3927309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2801769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024595 :DIS : CHARGE DISTANCE ( 0.0072257 for atom 1 spin 1) 0.0048426 :BIG check (qbig,qrms,qtot) 0.241D-02 0.382D-02 0.484D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37448 DISTAN 0.0002753 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0012921 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.655D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.8071 Expected 0.0589 Next 0.0725 All 0.8014 :INFO : Bounds 0.125D+00 0.200D+00 0.138D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 6.550 RED 0.807 PRED 0.059 NEXT 0.073 :INFO : DMIXM and Projections 0.125D+00 0.725D-01 :DIRP : |BROYD|= 0.457D-03 |PRATT|= 0.140D-02 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.237D-02 |PRATT|= 0.966D-02 ANGLE= 112.4 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3926528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2802744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.287889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.542 0.000 0.000 -52.542 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -52.542 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -52.542000000 partial forces ------- FeTe.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40926E+00 :EFG001: EFG = -0.23551 *10**21 V / m**2 V20 TOT/SRF= -0.20396 0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11776 0.00000 0.00000 0.11776 0.00000 0.00000 0.00000 0.11776 0.00000 0.00000 0.11776 0.00000 0.00000 0.00000 -0.23551 0.00000 0.00000 -0.23551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10547E+00 :EFG002: EFG = -8.56956 *10**21 V / m**2 V20 TOT/SRF= -7.42146 0.01346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28478 0.00000 0.00000 4.28478 0.00000 0.00000 0.00000 4.28478 0.00000 0.00000 4.28478 0.00000 0.00000 0.00000 -8.56956 0.00000 0.00000 -8.56956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 784.514 0.000 0.000 784.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385034E-03 :DEN : DENSITY INTEGRALS = -12809.397279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48377 0.63929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21652 -0.48377 -0.73275 v5,v5c,v5x 0.12784 0.63929 -0.51145 :VZERY:v0,v0c,v0x -0.68504 0.00000 -0.68504 v5,v5c,v5x -0.68504 0.00000 -0.68504 :VZERX:v0,v0c,v0x 0.01030 0.71143 -0.70113 v5,v5c,v5x 0.01030 0.71143 -0.70113 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5186045 -3.5186045 -3.5113352 -3.5113352 -3.5104321 :EIG00006: -3.5088205 -2.2591213 -2.2590962 -2.2578977 -2.2578085 :EIG00011: -2.2575965 -2.2575965 -2.2573514 -2.2573514 -2.2562492 :EIG00016: -2.2562070 -0.4895387 -0.3866794 0.0068079 0.1573021 :EIG00021: 0.1926997 0.1926997 0.2125802 0.2797019 0.2797019 :EIG00026: 0.2919221 0.3243500 0.3802630 0.3943731 0.3943731 :EIG00031: 0.4242102 0.4578593 0.5934356 0.5934356 0.6904748 :EIG00036: 0.7954141 0.7982808 0.8617352 0.8617352 0.8682431 :EIG00041: 1.1341906 1.1479219 1.1564607 1.3377308 1.3377308 :EIG00046: 1.3705918 1.4048233 1.4330094 1.4330094 1.4609659 :EIG00051: 1.5466270 1.5466270 1.6404372 1.6982274 1.7046737 :EIG00056: 1.7046737 1.7083640 1.7303052 1.7627245 1.8657019 :EIG00061: 1.9275970 1.9275970 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157538 0.213053 2.00000000 :BAN00023: 23 0.183799 0.229421 2.00000000 :BAN00024: 24 0.211582 0.296154 2.00000000 :BAN00025: 25 0.242412 0.296154 2.00000000 :BAN00026: 26 0.246504 0.329999 2.00000000 :BAN00027: 27 0.271331 0.334143 2.00000000 :BAN00028: 28 0.279764 0.380272 1.97090554 :BAN00029: 29 0.322635 0.403523 1.86561586 :BAN00030: 30 0.323718 0.417505 1.81504864 :BAN00031: 31 0.354672 0.475197 0.22353071 :BAN00032: 32 0.355212 0.488025 0.12490494 :BAN00033: 33 0.427827 0.593436 0.00000000 :BAN00034: 34 0.427894 0.593436 0.00000000 :BAN00035: 35 0.680094 0.858135 0.00000000 :BAN00036: 36 0.681393 0.878000 0.00000000 :BAN00037: 37 0.701415 0.915996 0.00000000 Energy to separate low and high energystates: -0.04319 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87286 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46357 :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: 0.4475 6.5158 6.2675 0.0328 2.1644 4.3513 0.0000 1.3500 1.1988 1.2969 2.4218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4777 0.0588 -0.4586 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1314 0.4542 0.1849 6.2087 0.3078 0.0265 0.2284 :VZZ001: EFG INSIDE SPHERE 1 = -0.222181 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7571 9.9764 0.0153 0.6058 1.1514 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1523 1.7429 0.1800 0.0541 0.2655 0.0151 0.2988 :VZZ002: EFG INSIDE SPHERE 2 = -8.455590 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.895537834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409938935 Ry :2S 001: 2S -59.333406615 Ry :2PP001: 2P* -51.035616845 Ry :2P 001: 2P -50.118195778 Ry :3S 001: 3S -6.006692991 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 836.187 0.000 0.000 -836.187 :1S 002: 1S -2322.269688850 Ry :2S 002: 2S -355.325918772 Ry :2PP002: 2P* -332.851068349 Ry :2P 002: 2P -312.676127637 Ry :3S 002: 3S -70.070157027 Ry :3PP002: 3P* -60.832298657 Ry :3P 002: 3P -57.071990085 Ry :3DD002: 3D* -40.783858065 Ry :3D 002: 3D -39.997575414 Ry :4S 002: 4S -11.269551359 Ry :4PP002: 4P* -8.095788300 Ry :4P 002: 4P -7.382349522 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811480 0.000000 14883.055209 14888.866689 :RTO002: 2 114.758993 0.000000 226135.408695 226250.167688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3969784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3926528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2802744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027278 :DIS : CHARGE DISTANCE ( 0.0078182 for atom 1 spin 1) 0.0052730 :BIG check (qbig,qrms,qtot) 0.261D-02 0.414D-02 0.527D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37442 DISTAN 0.0002945 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013930 :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.659D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.0741 Expected 0.0725 Next 0.0509 All 1.0780 :INFO : Bounds 0.116D+00 0.200D+00 0.196D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 6.587 RED 1.074 PRED 0.073 NEXT 0.051 :INFO : DMIXM and Projections 0.116D+00 0.509D-01 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.140D-02 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.571D-02 |PRATT|= 0.966D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3930644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2801818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.287789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.673 0.000 0.000 -51.673 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.673 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.673000000 partial forces ------- FeTe.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40925E+00 :EFG001: EFG = -0.22849 *10**21 V / m**2 V20 TOT/SRF= -0.19788 0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11425 0.00000 0.00000 0.11425 0.00000 0.00000 0.00000 0.11425 0.00000 0.00000 0.11425 0.00000 0.00000 0.00000 -0.22849 0.00000 0.00000 -0.22849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10546E+00 :EFG002: EFG = -8.56976 *10**21 V / m**2 V20 TOT/SRF= -7.42163 0.01344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28488 0.00000 0.00000 4.28488 0.00000 0.00000 0.00000 4.28488 0.00000 0.00000 4.28488 0.00000 0.00000 0.00000 -8.56976 0.00000 0.00000 -8.56976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.897 0.000 0.000 786.897 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386248E-03 :DEN : DENSITY INTEGRALS = -12809.401264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48385 0.63936 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21663 -0.48385 -0.73277 v5,v5c,v5x 0.12789 0.63936 -0.51147 :VZERY:v0,v0c,v0x -0.68505 0.00000 -0.68505 v5,v5c,v5x -0.68505 0.00000 -0.68505 :VZERX:v0,v0c,v0x 0.01031 0.71145 -0.70115 v5,v5c,v5x 0.01031 0.71145 -0.70115 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5185947 -3.5185947 -3.5113249 -3.5113249 -3.5104165 :EIG00006: -3.5088049 -2.2591723 -2.2591472 -2.2579485 -2.2578593 :EIG00011: -2.2576467 -2.2576467 -2.2574016 -2.2574016 -2.2562984 :EIG00016: -2.2562562 -0.4895592 -0.3867033 0.0068007 0.1572872 :EIG00021: 0.1926816 0.1926816 0.2125636 0.2796862 0.2796862 :EIG00026: 0.2919196 0.3243437 0.3802584 0.3943674 0.3943674 :EIG00031: 0.4242083 0.4578639 0.5934326 0.5934326 0.6904602 :EIG00036: 0.7954189 0.7982786 0.8617237 0.8617237 0.8682278 :EIG00041: 1.1342020 1.1479337 1.1564587 1.3377165 1.3377165 :EIG00046: 1.3705944 1.4048291 1.4330115 1.4330115 1.4609484 :EIG00051: 1.5466264 1.5466264 1.6404612 1.6982228 1.7046770 :EIG00056: 1.7046770 1.7083513 1.7303062 1.7627306 1.8657039 :EIG00061: 1.9275993 1.9275993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157530 0.213050 2.00000000 :BAN00023: 23 0.183785 0.229406 2.00000000 :BAN00024: 24 0.211577 0.296137 2.00000000 :BAN00025: 25 0.242398 0.296137 2.00000000 :BAN00026: 26 0.246494 0.329992 2.00000000 :BAN00027: 27 0.271324 0.334142 2.00000000 :BAN00028: 28 0.279754 0.380268 1.97089807 :BAN00029: 29 0.322627 0.403524 1.86562091 :BAN00030: 30 0.323710 0.417493 1.81506604 :BAN00031: 31 0.354667 0.475195 0.22350519 :BAN00032: 32 0.355207 0.488023 0.12490979 :BAN00033: 33 0.427831 0.593433 0.00000000 :BAN00034: 34 0.427899 0.593433 0.00000000 :BAN00035: 35 0.680107 0.858136 0.00000000 :BAN00036: 36 0.681406 0.877999 0.00000000 :BAN00037: 37 0.701412 0.915988 0.00000000 Energy to separate low and high energystates: -0.04320 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87285 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46357 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5158 6.2675 0.0328 2.1644 4.3514 0.0000 1.3500 1.1988 1.2969 2.4218 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4777 0.0588 -0.4587 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1314 0.4542 0.1849 6.2087 0.3078 0.0265 0.2284 :VZZ001: EFG INSIDE SPHERE 1 = -0.220933 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7571 9.9764 0.0153 0.6058 1.1514 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1523 1.7429 0.1800 0.0541 0.2655 0.0151 0.2988 :VZZ002: EFG INSIDE SPHERE 2 = -8.453793 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.896750912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409373301 Ry :2S 001: 2S -59.333098006 Ry :2PP001: 2P* -51.035273497 Ry :2P 001: 2P -50.117855529 Ry :3S 001: 3S -6.006676598 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 837.854 0.000 0.000 -837.854 :1S 002: 1S -2322.269672734 Ry :2S 002: 2S -355.325926010 Ry :2PP002: 2P* -332.851070504 Ry :2P 002: 2P -312.676131280 Ry :3S 002: 3S -70.070203623 Ry :3PP002: 3P* -60.832343705 Ry :3P 002: 3P -57.072036342 Ry :3DD002: 3D* -40.783900235 Ry :3D 002: 3D -39.997618075 Ry :4S 002: 4S -11.269606971 Ry :4PP002: 4P* -8.095843012 Ry :4P 002: 4P -7.382403727 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811905 0.000000 14883.048381 14888.860286 :RTO002: 2 114.761795 0.000000 226135.406106 226250.167901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3968776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3930644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2801818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028250 :DIS : CHARGE DISTANCE ( 0.0078577 for atom 1 spin 1) 0.0053414 :BIG check (qbig,qrms,qtot) 0.262D-02 0.418D-02 0.534D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37430 DISTAN 0.0002967 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0014360 :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.663D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0192 Expected 0.0509 Next 0.0595 All 1.0303 :INFO : Bounds 0.112D+00 0.200D+00 0.168D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 6.628 RED 1.019 PRED 0.051 NEXT 0.059 :INFO : DMIXM and Projections 0.112D+00 0.595D-01 :DIRP : |BROYD|= 0.850D-03 |PRATT|= 0.137D-02 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.482D-02 |PRATT|= 0.966D-02 ANGLE= 95.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3926956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2803393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.287792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.957 0.000 0.000 -50.957 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 -50.957 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 -50.957000000 partial forces ------- FeTe.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40924E+00 :EFG001: EFG = -0.22853 *10**21 V / m**2 V20 TOT/SRF= -0.19791 0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11426 0.00000 0.00000 0.11426 0.00000 0.00000 0.00000 0.11426 0.00000 0.00000 0.11426 0.00000 0.00000 0.00000 -0.22853 0.00000 0.00000 -0.22853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10545E+00 :EFG002: EFG = -8.57362 *10**21 V / m**2 V20 TOT/SRF= -7.42497 0.01345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28681 0.00000 0.00000 4.28681 0.00000 0.00000 0.00000 4.28681 0.00000 0.00000 4.28681 0.00000 0.00000 0.00000 -8.57362 0.00000 0.00000 -8.57362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 785.232 0.000 0.000 785.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384892E-03 :DEN : DENSITY INTEGRALS = -12809.405439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48377 0.63934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21652 -0.48377 -0.73275 v5,v5c,v5x 0.12787 0.63934 -0.51147 :VZERY:v0,v0c,v0x -0.68504 0.00000 -0.68504 v5,v5c,v5x -0.68504 0.00000 -0.68504 :VZERX:v0,v0c,v0x 0.01029 0.71143 -0.70114 v5,v5c,v5x 0.01029 0.71143 -0.70114 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5184901 -3.5184901 -3.5112197 -3.5112197 -3.5103090 :EIG00006: -3.5086972 -2.2591540 -2.2591290 -2.2579305 -2.2578413 :EIG00011: -2.2576289 -2.2576289 -2.2573839 -2.2573839 -2.2562811 :EIG00016: -2.2562389 -0.4895541 -0.3866989 0.0068148 0.1573441 :EIG00021: 0.1927469 0.1927469 0.2126535 0.2797293 0.2797293 :EIG00026: 0.2919981 0.3244339 0.3803556 0.3944277 0.3944277 :EIG00031: 0.4243112 0.4578717 0.5934626 0.5934626 0.6904711 :EIG00036: 0.7954412 0.7983042 0.8617402 0.8617402 0.8682435 :EIG00041: 1.1342135 1.1479376 1.1564738 1.3377286 1.3377286 :EIG00046: 1.3705869 1.4048282 1.4330123 1.4330123 1.4609492 :EIG00051: 1.5466383 1.5466383 1.6404624 1.6982343 1.7046766 :EIG00056: 1.7046766 1.7083684 1.7303230 1.7627337 1.8657086 :EIG00061: 1.9276097 1.9276097 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157553 0.213083 2.00000000 :BAN00023: 23 0.183819 0.229493 2.00000000 :BAN00024: 24 0.211607 0.296197 2.00000000 :BAN00025: 25 0.242484 0.296197 2.00000000 :BAN00026: 26 0.246577 0.330085 2.00000000 :BAN00027: 27 0.271395 0.334206 2.00000000 :BAN00028: 28 0.279830 0.380365 1.97098743 :BAN00029: 29 0.322721 0.403546 1.86540601 :BAN00030: 30 0.323803 0.417541 1.81500682 :BAN00031: 31 0.354766 0.475243 0.22359580 :BAN00032: 32 0.355306 0.488065 0.12500510 :BAN00033: 33 0.427914 0.593463 0.00000000 :BAN00034: 34 0.427981 0.593463 0.00000000 :BAN00035: 35 0.680128 0.858151 0.00000000 :BAN00036: 36 0.681427 0.878014 0.00000000 :BAN00037: 37 0.701442 0.916010 0.00000000 Energy to separate low and high energystates: -0.04319 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87294 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46365 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5158 6.2669 0.0328 2.1644 4.3514 0.0000 1.3499 1.1987 1.2968 2.4215 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4776 0.0588 -0.4587 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1314 0.4542 0.1850 6.2081 0.3079 0.0265 0.2285 :VZZ001: EFG INSIDE SPHERE 1 = -0.218797 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7574 9.9764 0.0153 0.6058 1.1515 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1523 1.7431 0.1800 0.0541 0.2655 0.0151 0.2989 :VZZ002: EFG INSIDE SPHERE 2 = -8.449786 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.893708686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409611891 Ry :2S 001: 2S -59.333156784 Ry :2PP001: 2P* -51.035355790 Ry :2P 001: 2P -50.117935727 Ry :3S 001: 3S -6.006568908 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 836.489 0.000 0.000 -836.489 :1S 002: 1S -2322.269613472 Ry :2S 002: 2S -355.325872711 Ry :2PP002: 2P* -332.851015986 Ry :2P 002: 2P -312.676077129 Ry :3S 002: 3S -70.070162192 Ry :3PP002: 3P* -60.832301758 Ry :3P 002: 3P -57.071994949 Ry :3DD002: 3D* -40.783857317 Ry :3D 002: 3D -39.997575346 Ry :4S 002: 4S -11.269583010 Ry :4PP002: 4P* -8.095820209 Ry :4P 002: 4P -7.382381853 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811564 0.000000 14883.052171 14888.863735 :RTO002: 2 114.761632 0.000000 226135.404285 226250.165917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3975679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3926956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2803393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0085283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030507 :DIS : CHARGE DISTANCE ( 0.0085283 for atom 1 spin 1) 0.0057895 :BIG check (qbig,qrms,qtot) 0.284D-02 0.453D-02 0.579D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37437 DISTAN 0.0003205 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0015342 :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.667D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0743 Expected 0.0595 Next 0.0436 All 1.0686 :INFO : Bounds 0.105D+00 0.200D+00 0.229D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 6.669 RED 1.074 PRED 0.059 NEXT 0.044 :INFO : DMIXM and Projections 0.105D+00 0.436D-01 :DIRP : |BROYD|= 0.215D-02 |PRATT|= 0.140D-02 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.772D-02 |PRATT|= 0.966D-02 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3934234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2799488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.287670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.257 0.000 0.000 -51.257 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.257 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.257000000 partial forces ------- FeTe.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.24142 *10**21 V / m**2 V20 TOT/SRF= -0.20908 0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12071 0.00000 0.00000 0.12071 0.00000 0.00000 0.00000 0.12071 0.00000 0.00000 0.12071 0.00000 0.00000 0.00000 -0.24142 0.00000 0.00000 -0.24142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10549E+00 :EFG002: EFG = -8.54470 *10**21 V / m**2 V20 TOT/SRF= -7.39992 0.01347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27235 0.00000 0.00000 4.27235 0.00000 0.00000 0.00000 4.27235 0.00000 0.00000 4.27235 0.00000 0.00000 0.00000 -8.54470 0.00000 0.00000 -8.54470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 788.695 0.000 0.000 788.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387933E-03 :DEN : DENSITY INTEGRALS = -12809.387106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48393 0.63932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21673 -0.48393 -0.73280 v5,v5c,v5x 0.12788 0.63932 -0.51144 :VZERY:v0,v0c,v0x -0.68506 0.00000 -0.68506 v5,v5c,v5x -0.68506 0.00000 -0.68506 :VZERX:v0,v0c,v0x 0.01033 0.71148 -0.70115 v5,v5c,v5x 0.01033 0.71148 -0.70115 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5188378 -3.5188378 -3.5115701 -3.5115701 -3.5106573 :EIG00006: -3.5090461 -2.2591501 -2.2591250 -2.2579258 -2.2578366 :EIG00011: -2.2576275 -2.2576275 -2.2573824 -2.2573824 -2.2562805 :EIG00016: -2.2562383 -0.4895469 -0.3866872 0.0067820 0.1571812 :EIG00021: 0.1925672 0.1925672 0.2123891 0.2796142 0.2796142 :EIG00026: 0.2917619 0.3241661 0.3800501 0.3942487 0.3942487 :EIG00031: 0.4239843 0.4578442 0.5933725 0.5933725 0.6904564 :EIG00036: 0.7953637 0.7982319 0.8617061 0.8617061 0.8682189 :EIG00041: 1.1341668 1.1479141 1.1564345 1.3377109 1.3377109 :EIG00046: 1.3706065 1.4048236 1.4330086 1.4330086 1.4609669 :EIG00051: 1.5466031 1.5466031 1.6404420 1.6982090 1.7046761 :EIG00056: 1.7046761 1.7083329 1.7302675 1.7627242 1.8656930 :EIG00061: 1.9275763 1.9275763 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157491 0.212983 2.00000000 :BAN00023: 23 0.183729 0.229236 2.00000000 :BAN00024: 24 0.211521 0.296031 2.00000000 :BAN00025: 25 0.242230 0.296031 2.00000000 :BAN00026: 26 0.246332 0.329809 2.00000000 :BAN00027: 27 0.271181 0.334019 2.00000000 :BAN00028: 28 0.279607 0.380059 1.97070416 :BAN00029: 29 0.322439 0.403476 1.86614202 :BAN00030: 30 0.323520 0.417406 1.81516477 :BAN00031: 31 0.354466 0.475096 0.22329513 :BAN00032: 32 0.355006 0.487936 0.12469392 :BAN00033: 33 0.427651 0.593373 0.00000000 :BAN00034: 34 0.427720 0.593373 0.00000000 :BAN00035: 35 0.680051 0.858107 0.00000000 :BAN00036: 36 0.681350 0.877970 0.00000000 :BAN00037: 37 0.701356 0.915955 0.00000000 Energy to separate low and high energystates: -0.04322 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87268 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5157 6.2688 0.0328 2.1644 4.3513 0.0000 1.3502 1.1991 1.2971 2.4224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4779 0.0588 -0.4586 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1313 0.4542 0.1849 6.2100 0.3077 0.0265 0.2283 :VZZ001: EFG INSIDE SPHERE 1 = -0.222640 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7567 9.9764 0.0153 0.6056 1.1510 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1522 1.7424 0.1799 0.0541 0.2653 0.0151 0.2986 :VZZ002: EFG INSIDE SPHERE 2 = -8.465387 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.901836766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.409711622 Ry :2S 001: 2S -59.333424706 Ry :2PP001: 2P* -51.035602992 Ry :2P 001: 2P -50.118184776 Ry :3S 001: 3S -6.006929609 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.609 0.000 0.000 -839.609 :1S 002: 1S -2322.269763369 Ry :2S 002: 2S -355.325987609 Ry :2PP002: 2P* -332.851138205 Ry :2P 002: 2P -312.676197175 Ry :3S 002: 3S -70.070216277 Ry :3PP002: 3P* -60.832358329 Ry :3P 002: 3P -57.072049265 Ry :3DD002: 3D* -40.783918466 Ry :3D 002: 3D -39.997635653 Ry :4S 002: 4S -11.269590874 Ry :4PP002: 4P* -8.095826095 Ry :4P 002: 4P -7.382385990 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.812014 0.000000 14883.050471 14888.862485 :RTO002: 2 114.759191 0.000000 226135.410624 226250.169814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3955089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2736280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3934234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2799488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022655 :DIS : CHARGE DISTANCE ( 0.0063814 for atom 1 spin 1) 0.0043235 :BIG check (qbig,qrms,qtot) 0.213D-02 0.339D-02 0.432D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37421 DISTAN 0.0002414 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0011678 :REDuction and DMIX in Broyd: 1.0914 0.2000 :INFO : Dynamic rescale 0.671D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.7571 Expected 0.0436 Next 0.0661 All 0.7610 :INFO : Bounds 0.138D+00 0.200D+00 0.151D+01 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 6.712 RED 0.757 PRED 0.044 NEXT 0.066 :INFO : DMIXM and Projections 0.138D+00 0.661D-01 :DIRP : |BROYD|= 0.546D-03 |PRATT|= 0.139D-02 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.966D-02 ANGLE= 77.2 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3934041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2799504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.288047 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.914 0.000 0.000 -50.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.914000000 partial forces ------- FeTe.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40928E+00 :EFG001: EFG = -0.24645 *10**21 V / m**2 V20 TOT/SRF= -0.21343 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12323 0.00000 0.00000 0.12323 0.00000 0.00000 0.00000 0.12323 0.00000 0.00000 0.12323 0.00000 0.00000 0.00000 -0.24645 0.00000 0.00000 -0.24645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10549E+00 :EFG002: EFG = -8.52939 *10**21 V / m**2 V20 TOT/SRF= -7.38667 0.01349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26470 0.00000 0.00000 4.26470 0.00000 0.00000 0.00000 4.26470 0.00000 0.00000 4.26470 0.00000 0.00000 0.00000 -8.52939 0.00000 0.00000 -8.52939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.560 0.000 0.000 790.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388342E-03 :DEN : DENSITY INTEGRALS = -12809.380122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48391 0.63930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21670 -0.48391 -0.73279 v5,v5c,v5x 0.12787 0.63930 -0.51143 :VZERY:v0,v0c,v0x -0.68506 0.00000 -0.68506 v5,v5c,v5x -0.68506 0.00000 -0.68506 :VZERX:v0,v0c,v0x 0.01033 0.71148 -0.70115 v5,v5c,v5x 0.01033 0.71148 -0.70115 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5188830 -3.5188830 -3.5116159 -3.5116159 -3.5107142 :EIG00006: -3.5091032 -2.2591460 -2.2591209 -2.2579215 -2.2578322 :EIG00011: -2.2576263 -2.2576263 -2.2573812 -2.2573812 -2.2562806 :EIG00016: -2.2562384 -0.4895449 -0.3866865 0.0067836 0.1571714 :EIG00021: 0.1925510 0.1925510 0.2123710 0.2796029 0.2796029 :EIG00026: 0.2917335 0.3241346 0.3800201 0.3942284 0.3942284 :EIG00031: 0.4239505 0.4578408 0.5933574 0.5933574 0.6904580 :EIG00036: 0.7953501 0.7982245 0.8617119 0.8617119 0.8682217 :EIG00041: 1.1341570 1.1479103 1.1564353 1.3377158 1.3377158 :EIG00046: 1.3706057 1.4048180 1.4330060 1.4330060 1.4609706 :EIG00051: 1.5465983 1.5465983 1.6404394 1.6982090 1.7046745 :EIG00056: 1.7046745 1.7083322 1.7302586 1.7627247 1.8656903 :EIG00061: 1.9275735 1.9275735 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157488 0.212972 2.00000000 :BAN00023: 23 0.183722 0.229217 2.00000000 :BAN00024: 24 0.211511 0.296015 2.00000000 :BAN00025: 25 0.242211 0.296015 2.00000000 :BAN00026: 26 0.246310 0.329776 2.00000000 :BAN00027: 27 0.271161 0.333998 2.00000000 :BAN00028: 28 0.279587 0.380029 1.97067820 :BAN00029: 29 0.322409 0.403468 1.86619155 :BAN00030: 30 0.323492 0.417393 1.81517568 :BAN00031: 31 0.354431 0.475078 0.22329687 :BAN00032: 32 0.354971 0.487920 0.12465769 :BAN00033: 33 0.427618 0.593357 0.00000000 :BAN00034: 34 0.427686 0.593357 0.00000000 :BAN00035: 35 0.680037 0.858102 0.00000000 :BAN00036: 36 0.681337 0.877966 0.00000000 :BAN00037: 37 0.701351 0.915953 0.00000000 Energy to separate low and high energystates: -0.04322 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87265 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5157 6.2690 0.0328 2.1644 4.3513 0.0000 1.3503 1.1991 1.2971 2.4225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4780 0.0588 -0.4586 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1313 0.4541 0.1848 6.2102 0.3076 0.0265 0.2283 :VZZ001: EFG INSIDE SPHERE 1 = -0.226111 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7566 9.9764 0.0153 0.6056 1.1510 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1522 1.7424 0.1799 0.0541 0.2653 0.0151 0.2986 :VZZ002: EFG INSIDE SPHERE 2 = -8.467729 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.902750704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.410131412 Ry :2S 001: 2S -59.333668851 Ry :2PP001: 2P* -51.035870725 Ry :2P 001: 2P -50.118450410 Ry :3S 001: 3S -6.006982869 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 841.171 0.000 0.000 -841.171 :1S 002: 1S -2322.269777554 Ry :2S 002: 2S -355.325994269 Ry :2PP002: 2P* -332.851146377 Ry :2P 002: 2P -312.676204899 Ry :3S 002: 3S -70.070213230 Ry :3PP002: 3P* -60.832355638 Ry :3P 002: 3P -57.072046342 Ry :3DD002: 3D* -40.783916343 Ry :3D 002: 3D -39.997633424 Ry :4S 002: 4S -11.269587986 Ry :4PP002: 4P* -8.095823386 Ry :4P 002: 4P -7.382383390 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811761 0.000000 14883.055164 14888.866925 :RTO002: 2 114.758771 0.000000 226135.411238 226250.170009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3952894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3934041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2799504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022002 :DIS : CHARGE DISTANCE ( 0.0061360 for atom 1 spin 1) 0.0041681 :BIG check (qbig,qrms,qtot) 0.205D-02 0.326D-02 0.417D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37417 DISTAN 0.0002322 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0011042 :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.675D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9538 Expected 0.0661 Next 0.0451 All 0.9459 :INFO : Bounds 0.146D+00 0.200D+00 0.222D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 6.752 RED 0.954 PRED 0.066 NEXT 0.045 :INFO : DMIXM and Projections 0.146D+00 0.451D-01 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.142D-02 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.967D-02 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3937396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2798128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.288086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.611 0.000 0.000 -50.611 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 -50.611 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 -50.611000000 partial forces ------- FeTe.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40929E+00 :EFG001: EFG = -0.23768 *10**21 V / m**2 V20 TOT/SRF= -0.20584 0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11884 0.00000 0.00000 0.11884 0.00000 0.00000 0.00000 0.11884 0.00000 0.00000 0.11884 0.00000 0.00000 0.00000 -0.23768 0.00000 0.00000 -0.23768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10550E+00 :EFG002: EFG = -8.51622 *10**21 V / m**2 V20 TOT/SRF= -7.37526 0.01351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25811 0.00000 0.00000 4.25811 0.00000 0.00000 0.00000 4.25811 0.00000 0.00000 4.25811 0.00000 0.00000 0.00000 -8.51622 0.00000 0.00000 -8.51622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.310 0.000 0.000 790.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391695E-03 :DEN : DENSITY INTEGRALS = -12809.372701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48397 0.63933 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21678 -0.48397 -0.73282 v5,v5c,v5x 0.12790 0.63933 -0.51143 :VZERY:v0,v0c,v0x -0.68507 0.00000 -0.68507 v5,v5c,v5x -0.68507 0.00000 -0.68507 :VZERX:v0,v0c,v0x 0.01034 0.71151 -0.70117 v5,v5c,v5x 0.01034 0.71151 -0.70117 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5150 E(BOTTOM)= -3.540 E(TOP)= -3.490 LOCAL ORBITAL :E2_0001: E( 2)= 0.2900 E(BOTTOM)= 0.080 E(TOP)= 0.500 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5190376 -3.5190376 -3.5117718 -3.5117718 -3.5108980 :EIG00006: -3.5092874 -2.2591397 -2.2591145 -2.2579148 -2.2578256 :EIG00011: -2.2576227 -2.2576227 -2.2573776 -2.2573776 -2.2562776 :EIG00016: -2.2562354 -0.4895411 -0.3866828 0.0067739 0.1571059 :EIG00021: 0.1924661 0.1924661 0.2122635 0.2795491 0.2795491 :EIG00026: 0.2916213 0.3240067 0.3798918 0.3941422 0.3941422 :EIG00031: 0.4238119 0.4578358 0.5933126 0.5933126 0.6904600 :EIG00036: 0.7953243 0.7981935 0.8617053 0.8617053 0.8682156 :EIG00041: 1.1341425 1.1479060 1.1564260 1.3377115 1.3377115 :EIG00046: 1.3706152 1.4048149 1.4330083 1.4330083 1.4609740 :EIG00051: 1.5465872 1.5465872 1.6404650 1.6982057 1.7046785 :EIG00056: 1.7046785 1.7083224 1.7302335 1.7627467 1.8656892 :EIG00061: 1.9275578 1.9275578 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157465 0.212931 2.00000000 :BAN00023: 23 0.183681 0.229110 2.00000000 :BAN00024: 24 0.211475 0.295937 2.00000000 :BAN00025: 25 0.242106 0.295937 2.00000000 :BAN00026: 26 0.246201 0.329644 2.00000000 :BAN00027: 27 0.271067 0.333914 2.00000000 :BAN00028: 28 0.279485 0.379901 1.97055799 :BAN00029: 29 0.322281 0.403442 1.86642563 :BAN00030: 30 0.323367 0.417327 1.81526032 :BAN00031: 31 0.354287 0.475011 0.22323499 :BAN00032: 32 0.354827 0.487861 0.12452106 :BAN00033: 33 0.427496 0.593313 0.00000000 :BAN00034: 34 0.427566 0.593313 0.00000000 :BAN00035: 35 0.680009 0.858089 0.00000000 :BAN00036: 36 0.681309 0.877953 0.00000000 :BAN00037: 37 0.701320 0.915935 0.00000000 Energy to separate low and high energystates: -0.04323 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87254 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4475 6.5156 6.2699 0.0328 2.1644 4.3513 0.0000 1.3505 1.1991 1.2972 2.4230 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4781 0.0588 -0.4586 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3682 0.1313 0.4541 0.1848 6.2110 0.3075 0.0264 0.2282 :VZZ001: EFG INSIDE SPHERE 1 = -0.236052 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7563 9.9764 0.0153 0.6055 1.1508 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1525 -0.3974 0.0142 -0.4435 9.9223 -2.2576 0.0002 -2.1075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1247 0.1522 1.7421 0.1798 0.0541 0.2652 0.0151 0.2985 :VZZ002: EFG INSIDE SPHERE 2 = -8.474250 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.906409131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.410414979 Ry :2S 001: 2S -59.333925855 Ry :2PP001: 2P* -51.036132115 Ry :2P 001: 2P -50.118711390 Ry :3S 001: 3S -6.007154787 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 841.037 0.000 0.000 -841.037 :1S 002: 1S -2322.269709811 Ry :2S 002: 2S -355.325942826 Ry :2PP002: 2P* -332.851091325 Ry :2P 002: 2P -312.676150904 Ry :3S 002: 3S -70.070192014 Ry :3PP002: 3P* -60.832333192 Ry :3P 002: 3P -57.072024956 Ry :3DD002: 3D* -40.783891554 Ry :3D 002: 3D -39.997609041 Ry :4S 002: 4S -11.269582913 Ry :4PP002: 4P* -8.095818457 Ry :4P 002: 4P -7.382378709 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.811839 0.000000 14883.057276 14888.869115 :RTO002: 2 114.758305 0.000000 226135.408805 226250.167110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3943027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3937396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2798128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019068 :DIS : CHARGE DISTANCE ( 0.0051656 for atom 1 spin 1) 0.0035362 :BIG check (qbig,qrms,qtot) 0.172D-02 0.275D-02 0.354D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37415 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0009212 :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.679D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.8408 Expected 0.0451 Next 0.0247 All 0.8346 :INFO : Bounds 0.175D+00 0.200D+00 0.405D+01 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 6.788 RED 0.841 PRED 0.045 NEXT 0.025 :INFO : DMIXM and Projections 0.175D+00 0.247D-01 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.145D-02 ANGLE= 62.5 DEGREES :DIRB : |BROYD|= 0.749D-02 |PRATT|= 0.967D-02 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3944413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2794324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.288264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.727 0.000 0.000 -50.727 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 -50.727 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 -50.727000000 partial forces ------- FeTe.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40931E+00 :EFG001: EFG = -0.23012 *10**21 V / m**2 V20 TOT/SRF= -0.19929 0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11506 0.00000 0.00000 0.11506 0.00000 0.00000 0.00000 0.11506 0.00000 0.00000 0.11506 0.00000 0.00000 0.00000 -0.23012 0.00000 0.00000 -0.23012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10555E+00 :EFG002: EFG = -8.49936 *10**21 V / m**2 V20 TOT/SRF= -7.36066 0.01352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24968 0.00000 0.00000 4.24968 0.00000 0.00000 0.00000 4.24968 0.00000 0.00000 4.24968 0.00000 0.00000 0.00000 -8.49936 0.00000 0.00000 -8.49936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.305 0.000 0.000 787.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397823E-03 :DEN : DENSITY INTEGRALS = -12809.359076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48415 0.63935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21701 -0.48415 -0.73287 v5,v5c,v5x 0.12792 0.63935 -0.51143 :VZERY:v0,v0c,v0x -0.68508 0.00000 -0.68508 v5,v5c,v5x -0.68508 0.00000 -0.68508 :VZERX:v0,v0c,v0x 0.01037 0.71157 -0.70120 v5,v5c,v5x 0.01037 0.71157 -0.70120 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2850 E(BOTTOM)= 0.080 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5194219 -3.5194219 -3.5121500 -3.5121500 -3.5112962 :EIG00006: -3.5096844 -2.2590980 -2.2590733 -2.2578724 -2.2577835 :EIG00011: -2.2575846 -2.2575846 -2.2573407 -2.2573407 -2.2562390 :EIG00016: -2.2561970 -0.4895196 -0.3866639 0.0067371 0.1569264 :EIG00021: 0.1922689 0.1922689 0.2119748 0.2794279 0.2794279 :EIG00026: 0.2913607 0.3237115 0.3795616 0.3939452 0.3939452 :EIG00031: 0.4234605 0.4578182 0.5932430 0.5932430 0.6904671 :EIG00036: 0.7953368 0.7981656 0.8616728 0.8616728 0.8682024 :EIG00041: 1.1342588 1.1479568 1.1564071 1.3377052 1.3377052 :EIG00046: 1.3706425 1.4049584 1.4330827 1.4330827 1.4609956 :EIG00051: 1.5467630 1.5467630 1.6405087 1.6981991 1.7047780 :EIG00056: 1.7047780 1.7084835 1.7306747 1.7628539 1.8658389 :EIG00061: 1.9278475 1.9278475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157400 0.212826 2.00000000 :BAN00023: 23 0.183588 0.228828 2.00000000 :BAN00024: 24 0.211387 0.295757 2.00000000 :BAN00025: 25 0.241828 0.295757 2.00000000 :BAN00026: 26 0.245931 0.329337 2.00000000 :BAN00027: 27 0.270835 0.333716 2.00000000 :BAN00028: 28 0.279237 0.379571 1.97023924 :BAN00029: 29 0.321969 0.403375 1.86718924 :BAN00030: 30 0.323056 0.417182 1.81545265 :BAN00031: 31 0.353949 0.474863 0.22294334 :BAN00032: 32 0.354490 0.487734 0.12417553 :BAN00033: 33 0.427212 0.593243 0.00000000 :BAN00034: 34 0.427283 0.593243 0.00000000 :BAN00035: 35 0.679968 0.858091 0.00000000 :BAN00036: 36 0.681269 0.877959 0.00000000 :BAN00037: 37 0.701259 0.915940 0.00000000 Energy to separate low and high energystates: -0.04326 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87226 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.277067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4476 6.5155 6.2719 0.0328 2.1644 4.3512 0.0000 1.3509 1.1995 1.2975 2.4241 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4785 0.0588 -0.4585 0.0063 -0.7429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3683 0.1312 0.4540 0.1847 6.2130 0.3072 0.0264 0.2280 :VZZ001: EFG INSIDE SPHERE 1 = -0.246699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7555 9.9763 0.0153 0.6053 1.1502 0.0000 1.9958 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1524 -0.3974 0.0142 -0.4435 9.9223 -2.2575 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1248 0.1521 1.7413 0.1797 0.0541 0.2649 0.0151 0.2982 :VZZ002: EFG INSIDE SPHERE 2 = -8.489976 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.914597742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.410632310 Ry :2S 001: 2S -59.334305275 Ry :2PP001: 2P* -51.036492265 Ry :2P 001: 2P -50.119073216 Ry :3S 001: 3S -6.007559313 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 838.950 0.000 0.000 -838.950 :1S 002: 1S -2322.269672922 Ry :2S 002: 2S -355.325908881 Ry :2PP002: 2P* -332.851056666 Ry :2P 002: 2P -312.676116444 Ry :3S 002: 3S -70.070161558 Ry :3PP002: 3P* -60.832302632 Ry :3P 002: 3P -57.071994373 Ry :3DD002: 3D* -40.783860833 Ry :3D 002: 3D -39.997578336 Ry :4S 002: 4S -11.269545294 Ry :4PP002: 4P* -8.095780247 Ry :4P 002: 4P -7.382340059 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.812410 0.000000 14883.056759 14888.869169 :RTO002: 2 114.756333 0.000000 226135.409304 226250.165638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3921317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2765468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3944413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2794324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010899 :DIS : CHARGE DISTANCE ( 0.0034453 for atom 1 spin 1) 0.0022676 :BIG check (qbig,qrms,qtot) 0.115D-02 0.181D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37417 DISTAN 0.0001097 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006717 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.682D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.6492 Expected 0.0247 Next 0.0726 All 0.7257 :INFO : Bounds 0.241D+00 0.200D+00 0.138D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.819 RED 0.649 PRED 0.025 NEXT 0.073 :INFO : DMIXM and Projections 0.200D+00 0.726D-01 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.931D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.584D-02 |PRATT|= 0.802D-02 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3951233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.288754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.645 0.000 0.000 -51.645 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 -51.645 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 -51.645000000 partial forces ------- FeTe.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40932E+00 :EFG001: EFG = -0.23878 *10**21 V / m**2 V20 TOT/SRF= -0.20679 0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11939 0.00000 0.00000 0.11939 0.00000 0.00000 0.00000 0.11939 0.00000 0.00000 0.11939 0.00000 0.00000 0.00000 -0.23878 0.00000 0.00000 -0.23878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10560E+00 :EFG002: EFG = -8.45667 *10**21 V / m**2 V20 TOT/SRF= -7.32369 0.01357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22833 0.00000 0.00000 4.22833 0.00000 0.00000 0.00000 4.22833 0.00000 0.00000 4.22833 0.00000 0.00000 0.00000 -8.45667 0.00000 0.00000 -8.45667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.606 0.000 0.000 789.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402490E-03 :DEN : DENSITY INTEGRALS = -12809.333468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48433 0.63935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21723 -0.48433 -0.73291 v5,v5c,v5x 0.12796 0.63935 -0.51140 :VZERY:v0,v0c,v0x -0.68509 0.00000 -0.68509 v5,v5c,v5x -0.68509 0.00000 -0.68509 :VZERX:v0,v0c,v0x 0.01040 0.71162 -0.70122 v5,v5c,v5x 0.01040 0.71162 -0.70122 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5199119 -3.5199119 -3.5126441 -3.5126441 -3.5117961 :EIG00006: -3.5101853 -2.2590403 -2.2590160 -2.2578135 -2.2577249 :EIG00011: -2.2575347 -2.2575347 -2.2572921 -2.2572921 -2.2561907 :EIG00016: -2.2561490 -0.4894962 -0.3866445 0.0067004 0.1567064 :EIG00021: 0.1920316 0.1920316 0.2116244 0.2792787 0.2792787 :EIG00026: 0.2910449 0.3233525 0.3791463 0.3937061 0.3937061 :EIG00031: 0.4230205 0.4577992 0.5931487 0.5931487 0.6904681 :EIG00036: 0.7953120 0.7981259 0.8616441 0.8616441 0.8681924 :EIG00041: 1.1343563 1.1480015 1.1563924 1.3376987 1.3376987 :EIG00046: 1.3706775 1.4050983 1.4331580 1.4331580 1.4610205 :EIG00051: 1.5469322 1.5469322 1.6405381 1.6981954 1.7048746 :EIG00056: 1.7048746 1.7086331 1.7311020 1.7629460 1.8659789 :EIG00061: 1.9281333 1.9281333 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157324 0.212699 2.00000000 :BAN00023: 23 0.183476 0.228486 2.00000000 :BAN00024: 24 0.211281 0.295537 2.00000000 :BAN00025: 25 0.241491 0.295537 2.00000000 :BAN00026: 26 0.245605 0.328964 2.00000000 :BAN00027: 27 0.270553 0.333475 2.00000000 :BAN00028: 28 0.278936 0.379155 1.96982880 :BAN00029: 29 0.321586 0.403294 1.86822187 :BAN00030: 30 0.322672 0.417005 1.81566661 :BAN00031: 31 0.353536 0.474678 0.22254041 :BAN00032: 32 0.354079 0.487575 0.12374230 :BAN00033: 33 0.426857 0.593149 0.00000000 :BAN00034: 34 0.426931 0.593149 0.00000000 :BAN00035: 35 0.679900 0.858085 0.00000000 :BAN00036: 36 0.681202 0.877956 0.00000000 :BAN00037: 37 0.701186 0.915934 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87191 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46272 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.279449 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4476 6.5154 6.2744 0.0328 2.1643 4.3511 0.0000 1.3513 1.1999 1.2979 2.4253 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4790 0.0588 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3683 0.1310 0.4538 0.1845 6.2155 0.3069 0.0264 0.2278 :VZZ001: EFG INSIDE SPHERE 1 = -0.255655 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7546 9.9763 0.0153 0.6050 1.1495 0.0000 1.9958 1.9935 1.9943 3.9927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1524 -0.3974 0.0142 -0.4434 9.9223 -2.2575 0.0002 -2.1075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1248 0.1519 1.7403 0.1796 0.0540 0.2646 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.510700 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.924759237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.8469183863 = 26.0188331568 sum_i Sigma_oo(i)*n(i)/2= 80.9460279666 *n/2= 81.0401556282 :EORB -0.76339186109 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411564057 Ry :2S 001: 2S -59.335104903 Ry :2PP001: 2P* -51.037311875 Ry :2P 001: 2P -50.119891019 Ry :3S 001: 3S -6.008074585 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 841.119 0.000 0.000 -841.119 :1S 002: 1S -2322.269665059 Ry :2S 002: 2S -355.325886516 Ry :2PP002: 2P* -332.851037207 Ry :2P 002: 2P -312.676096117 Ry :3S 002: 3S -70.070117780 Ry :3PP002: 3P* -60.832259684 Ry :3P 002: 3P -57.071950756 Ry :3DD002: 3D* -40.783819328 Ry :3D 002: 3D -39.997536562 Ry :4S 002: 4S -11.269492685 Ry :4PP002: 4P* -8.095727430 Ry :4P 002: 4P -7.382287015 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.812713 0.000000 14883.063904 14888.876617 :RTO002: 2 114.753511 0.000000 226135.411234 226250.164745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3894131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3951233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000729 :DIS : CHARGE DISTANCE ( 0.0011561 for atom 1 spin 1) 0.0006145 :BIG check (qbig,qrms,qtot) 0.385D-03 0.579D-03 0.614D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37409 DISTAN 0.0000376 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001846 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.683D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.3108 Expected 0.0726 Next 0.2636 All 0.2758 :INFO : Bounds 0.400D+00 0.200D+00 0.379D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 6.831 RED 0.311 PRED 0.073 NEXT 0.264 :INFO : DMIXM and Projections 0.200D+00 0.264D+00 :DIRP : |BROYD|= 0.367D-03 |PRATT|= 0.320D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.221D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3950534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.289379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.513 0.000 0.000 -51.513 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.513 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.513000000 partial forces ------- FeTe.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40930E+00 :EFG001: EFG = -0.24137 *10**21 V / m**2 V20 TOT/SRF= -0.20903 0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12068 0.00000 0.00000 0.12068 0.00000 0.00000 0.00000 0.12068 0.00000 0.00000 0.12068 0.00000 0.00000 0.00000 -0.24137 0.00000 0.00000 -0.24137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10561E+00 :EFG002: EFG = -8.45585 *10**21 V / m**2 V20 TOT/SRF= -7.32298 0.01358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22793 0.00000 0.00000 4.22793 0.00000 0.00000 0.00000 4.22793 0.00000 0.00000 4.22793 0.00000 0.00000 0.00000 -8.45585 0.00000 0.00000 -8.45585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.735 0.000 0.000 789.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401929E-03 :DEN : DENSITY INTEGRALS = -12809.332303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48435 0.63937 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21725 -0.48435 -0.73290 v5,v5c,v5x 0.12797 0.63937 -0.51140 :VZERY:v0,v0c,v0x -0.68509 0.00000 -0.68509 v5,v5c,v5x -0.68509 0.00000 -0.68509 :VZERX:v0,v0c,v0x 0.01040 0.71162 -0.70122 v5,v5c,v5x 0.01040 0.71162 -0.70122 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5199272 -3.5199272 -3.5126596 -3.5126596 -3.5117933 :EIG00006: -3.5101825 -2.2590236 -2.2589992 -2.2577968 -2.2577083 :EIG00011: -2.2575185 -2.2575185 -2.2572759 -2.2572759 -2.2561746 :EIG00016: -2.2561328 -0.4894902 -0.3866381 0.0067050 0.1566987 :EIG00021: 0.1920331 0.1920331 0.2116134 0.2792817 0.2792817 :EIG00026: 0.2910499 0.3233568 0.3791316 0.3937067 0.3937067 :EIG00031: 0.4230054 0.4578074 0.5931533 0.5931533 0.6904712 :EIG00036: 0.7953075 0.7981326 0.8616477 0.8616477 0.8682016 :EIG00041: 1.1343585 1.1480049 1.1564024 1.3376999 1.3376999 :EIG00046: 1.3706856 1.4051026 1.4331654 1.4331654 1.4610219 :EIG00051: 1.5469380 1.5469380 1.6405451 1.6982071 1.7048786 :EIG00056: 1.7048786 1.7086355 1.7311036 1.7629473 1.8659809 :EIG00061: 1.9281358 1.9281358 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157326 0.212702 2.00000000 :BAN00023: 23 0.183480 0.228476 2.00000000 :BAN00024: 24 0.211287 0.295539 2.00000000 :BAN00025: 25 0.241481 0.295539 2.00000000 :BAN00026: 26 0.245603 0.328966 2.00000000 :BAN00027: 27 0.270552 0.333481 2.00000000 :BAN00028: 28 0.278933 0.379141 1.96980326 :BAN00029: 29 0.321581 0.403300 1.86833210 :BAN00030: 30 0.322665 0.417006 1.81567076 :BAN00031: 31 0.353535 0.474680 0.22246664 :BAN00032: 32 0.354077 0.487578 0.12372723 :BAN00033: 33 0.426855 0.593153 0.00000000 :BAN00034: 34 0.426928 0.593153 0.00000000 :BAN00035: 35 0.679902 0.858091 0.00000000 :BAN00036: 36 0.681205 0.877961 0.00000000 :BAN00037: 37 0.701190 0.915936 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87190 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4478 6.5164 6.2636 0.0328 2.1647 4.3517 0.0000 1.3539 1.1930 1.2996 2.4171 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4790 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2048 0.3071 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.355006 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7585 9.9764 0.0153 0.6063 1.1522 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1524 -0.3974 0.0142 -0.4434 9.9223 -2.2575 0.0002 -2.1075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7443 0.1798 0.0541 0.2648 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.497804 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.921719134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411764014 Ry :2S 001: 2S -59.335214652 Ry :2PP001: 2P* -51.037433517 Ry :2P 001: 2P -50.120011597 Ry :3S 001: 3S -6.008084633 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 841.107 0.000 0.000 -841.107 :1S 002: 1S -2322.269646119 Ry :2S 002: 2S -355.325868097 Ry :2PP002: 2P* -332.851018760 Ry :2P 002: 2P -312.676077683 Ry :3S 002: 3S -70.070099098 Ry :3PP002: 3P* -60.832241010 Ry :3P 002: 3P -57.071932081 Ry :3DD002: 3D* -40.783800716 Ry :3D 002: 3D -39.997517947 Ry :4S 002: 4S -11.269475045 Ry :4PP002: 4P* -8.095709975 Ry :4P 002: 4P -7.382269695 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816535 0.000000 14883.066160 14888.882695 :RTO002: 2 114.761008 0.000000 226135.411149 226250.172157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0275876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3950534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038420 :DIS : CHARGE DISTANCE ( 0.0083910 for atom 1 spin 1) 0.0061165 :BIG check (qbig,qrms,qtot) 0.280D-02 0.461D-02 0.612D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37412 DISTAN 0.0003916 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0015603 :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.676D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 9.4800 Expected 0.2636 Next 0.0332 All 8.4980 :INFO : Bounds 0.100D+00 0.200D+00 0.301D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.761 RED 9.480 PRED 0.264 NEXT 0.033 :INFO : DMIXM and Projections 0.100D+00 0.332D-01 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.165D-02 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.852D-03 |PRATT|= 0.940D-02 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3950536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.372 0.000 0.000 -51.372 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.372 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.372000000 partial forces ------- FeTe.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40933E+00 :EFG001: EFG = -0.24203 *10**21 V / m**2 V20 TOT/SRF= -0.20961 0.01095 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12102 0.00000 0.00000 0.12102 0.00000 0.00000 0.00000 0.12102 0.00000 0.00000 0.12102 0.00000 0.00000 0.00000 -0.24203 0.00000 0.00000 -0.24203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10560E+00 :EFG002: EFG = -8.44800 *10**21 V / m**2 V20 TOT/SRF= -7.31618 0.01358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22400 0.00000 0.00000 4.22400 0.00000 0.00000 0.00000 4.22400 0.00000 0.00000 4.22400 0.00000 0.00000 0.00000 -8.44800 0.00000 0.00000 -8.44800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.964 0.000 0.000 790.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402463E-03 :DEN : DENSITY INTEGRALS = -12809.329818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48429 0.63934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21720 -0.48429 -0.73290 v5,v5c,v5x 0.12795 0.63934 -0.51139 :VZERY:v0,v0c,v0x -0.68509 0.00000 -0.68509 v5,v5c,v5x -0.68509 0.00000 -0.68509 :VZERX:v0,v0c,v0x 0.01040 0.71162 -0.70122 v5,v5c,v5x 0.01040 0.71162 -0.70122 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5199012 -3.5199012 -3.5126336 -3.5126336 -3.5117936 :EIG00006: -3.5101829 -2.2590445 -2.2590201 -2.2578175 -2.2577290 :EIG00011: -2.2575406 -2.2575406 -2.2572979 -2.2572979 -2.2561973 :EIG00016: -2.2561556 -0.4894968 -0.3866469 0.0067057 0.1567197 :EIG00021: 0.1920417 0.1920417 0.2116436 0.2792841 0.2792841 :EIG00026: 0.2910531 0.3233623 0.3791626 0.3937135 0.3937135 :EIG00031: 0.4230361 0.4577994 0.5931482 0.5931482 0.6904700 :EIG00036: 0.7953116 0.7981293 0.8616525 0.8616525 0.8681966 :EIG00041: 1.1343549 1.1480025 1.1563976 1.3377050 1.3377050 :EIG00046: 1.3706744 1.4050950 1.4331560 1.4331560 1.4610211 :EIG00051: 1.5469325 1.5469325 1.6405365 1.6981976 1.7048736 :EIG00056: 1.7048736 1.7086367 1.7311026 1.7629458 1.8659791 :EIG00061: 1.9281365 1.9281365 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157330 0.212703 2.00000000 :BAN00023: 23 0.183481 0.228504 2.00000000 :BAN00024: 24 0.211285 0.295545 2.00000000 :BAN00025: 25 0.241509 0.295545 2.00000000 :BAN00026: 26 0.245619 0.328974 2.00000000 :BAN00027: 27 0.270564 0.333482 2.00000000 :BAN00028: 28 0.278949 0.379172 1.96984645 :BAN00029: 29 0.321600 0.403297 1.86816346 :BAN00030: 30 0.322687 0.417012 1.81565584 :BAN00031: 31 0.353548 0.474682 0.22257999 :BAN00032: 32 0.354091 0.487579 0.12375425 :BAN00033: 33 0.426866 0.593148 0.00000000 :BAN00034: 34 0.426939 0.593148 0.00000000 :BAN00035: 35 0.679899 0.858087 0.00000000 :BAN00036: 36 0.681202 0.877957 0.00000000 :BAN00037: 37 0.701193 0.915938 0.00000000 Energy to separate low and high energystates: -0.04329 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87192 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4478 6.5164 6.2635 0.0328 2.1647 4.3517 0.0000 1.3539 1.1929 1.2995 2.4171 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4415 6.0616 -3.4790 0.0588 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1848 6.2046 0.3071 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.361772 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7586 9.9764 0.0153 0.6063 1.1522 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1524 -0.3974 0.0142 -0.4434 9.9223 -2.2575 0.0002 -2.1075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7443 0.1798 0.0541 0.2649 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.497403 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.921742536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411828100 Ry :2S 001: 2S -59.335232404 Ry :2PP001: 2P* -51.037457450 Ry :2P 001: 2P -50.120034989 Ry :3S 001: 3S -6.008067862 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.217 0.000 0.000 -842.217 :1S 002: 1S -2322.269681630 Ry :2S 002: 2S -355.325898351 Ry :2PP002: 2P* -332.851050005 Ry :2P 002: 2P -312.676108630 Ry :3S 002: 3S -70.070123375 Ry :3PP002: 3P* -60.832265509 Ry :3P 002: 3P -57.071956428 Ry :3DD002: 3D* -40.783825523 Ry :3D 002: 3D -39.997542687 Ry :4S 002: 4S -11.269497854 Ry :4PP002: 4P* -8.095732657 Ry :4P 002: 4P -7.382292268 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816316 0.000000 14883.067178 14888.883494 :RTO002: 2 114.761460 0.000000 226135.411666 226250.173126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276799 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3950536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2790624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039468 :DIS : CHARGE DISTANCE ( 0.0084996 for atom 1 spin 1) 0.0062232 :BIG check (qbig,qrms,qtot) 0.283D-02 0.469D-02 0.622D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37406 DISTAN 0.0004032 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0015818 :REDuction and DMIX in Broyd: 1.0876 0.2000 :INFO : Dynamic rescale 0.668D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 1.0218 Expected 0.0332 Next 0.0137 All 1.0143 :INFO : Bounds 0.986D-01 0.200D+00 0.728D+01 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 6.684 RED 1.022 PRED 0.033 NEXT 0.014 :INFO : DMIXM and Projections 0.986D-01 0.137D-01 :DIRP : |BROYD|= 0.976D-03 |PRATT|= 0.165D-02 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.939D-02 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3951996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.253 0.000 0.000 -51.253 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 -51.253 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 -51.253000000 partial forces ------- FeTe.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.23998 *10**21 V / m**2 V20 TOT/SRF= -0.20783 0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11999 0.00000 0.00000 0.11999 0.00000 0.00000 0.00000 0.11999 0.00000 0.00000 0.11999 0.00000 0.00000 0.00000 -0.23998 0.00000 0.00000 -0.23998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10563E+00 :EFG002: EFG = -8.45941 *10**21 V / m**2 V20 TOT/SRF= -7.32606 0.01357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22970 0.00000 0.00000 4.22970 0.00000 0.00000 0.00000 4.22970 0.00000 0.00000 4.22970 0.00000 0.00000 0.00000 -8.45941 0.00000 0.00000 -8.45941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 788.576 0.000 0.000 788.576 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401992E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401992E-03 :DEN : DENSITY INTEGRALS = -12809.331522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48446 0.63943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21737 -0.48446 -0.73291 v5,v5c,v5x 0.12802 0.63943 -0.51141 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01040 0.71163 -0.70122 v5,v5c,v5x 0.01040 0.71163 -0.70122 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200292 -3.5200292 -3.5127622 -3.5127622 -3.5118598 :EIG00006: -3.5102491 -2.2589957 -2.2589713 -2.2577689 -2.2576804 :EIG00011: -2.2574902 -2.2574902 -2.2572475 -2.2572475 -2.2561455 :EIG00016: -2.2561038 -0.4894798 -0.3866249 0.0067014 0.1566415 :EIG00021: 0.1919889 0.1919889 0.2115258 0.2792576 0.2792576 :EIG00026: 0.2910041 0.3233017 0.3790325 0.3936647 0.3936647 :EIG00031: 0.4229031 0.4578166 0.5931429 0.5931429 0.6904734 :EIG00036: 0.7952891 0.7981266 0.8616395 0.8616395 0.8682078 :EIG00041: 1.1343579 1.1480072 1.1564070 1.3376925 1.3376925 :EIG00046: 1.3707054 1.4051121 1.4331796 1.4331796 1.4610253 :EIG00051: 1.5469414 1.5469414 1.6405655 1.6982202 1.7048876 :EIG00056: 1.7048876 1.7086304 1.7310950 1.7629561 1.8659835 :EIG00061: 1.9281300 1.9281300 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157312 0.212684 2.00000000 :BAN00023: 23 0.183463 0.228393 2.00000000 :BAN00024: 24 0.211276 0.295500 2.00000000 :BAN00025: 25 0.241400 0.295500 2.00000000 :BAN00026: 26 0.245538 0.328905 2.00000000 :BAN00027: 27 0.270499 0.333447 2.00000000 :BAN00028: 28 0.278872 0.379042 1.96968684 :BAN00029: 29 0.321505 0.403294 1.86870775 :BAN00030: 30 0.322582 0.416972 1.81571925 :BAN00031: 31 0.353461 0.474650 0.22225525 :BAN00032: 32 0.354004 0.487554 0.12363092 :BAN00033: 33 0.426793 0.593143 0.00000000 :BAN00034: 34 0.426866 0.593143 0.00000000 :BAN00035: 35 0.679894 0.858092 0.00000000 :BAN00036: 36 0.681198 0.877961 0.00000000 :BAN00037: 37 0.701173 0.915925 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87182 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46400 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4479 6.5164 6.2641 0.0328 2.1647 4.3517 0.0000 1.3539 1.1932 1.2997 2.4173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0794 -0.4414 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2053 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.346716 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7583 9.9764 0.0153 0.6062 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0142 -0.4434 9.9223 -2.2574 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7440 0.1797 0.0541 0.2648 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.500901 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.923219922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411812971 Ry :2S 001: 2S -59.335304292 Ry :2PP001: 2P* -51.037517969 Ry :2P 001: 2P -50.120096493 Ry :3S 001: 3S -6.008177286 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.010 0.000 0.000 -840.010 :1S 002: 1S -2322.269593090 Ry :2S 002: 2S -355.325824462 Ry :2PP002: 2P* -332.850973258 Ry :2P 002: 2P -312.676032736 Ry :3S 002: 3S -70.070067810 Ry :3PP002: 3P* -60.832209252 Ry :3P 002: 3P -57.071900660 Ry :3DD002: 3D* -40.783768209 Ry :3D 002: 3D -39.997485584 Ry :4S 002: 4S -11.269446246 Ry :4PP002: 4P* -8.095681169 Ry :4P 002: 4P -7.382240920 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816841 0.000000 14883.065866 14888.882707 :RTO002: 2 114.760296 0.000000 226135.410279 226250.170575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2700104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0273327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3951996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035790 :DIS : CHARGE DISTANCE ( 0.0078532 for atom 1 spin 1) 0.0057161 :BIG check (qbig,qrms,qtot) 0.262D-02 0.432D-02 0.572D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37420 DISTAN 0.0003670 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0014598 :REDuction and DMIX in Broyd: 1.0886 0.2000 :INFO : Dynamic rescale 0.661D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9166 Expected 0.0137 Next 0.0129 All 0.9225 :INFO : Bounds 0.107D+00 0.200D+00 0.772D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 6.608 RED 0.917 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.107D+00 0.129D-01 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.161D-02 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.886D-03 |PRATT|= 0.939D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3953563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2788766 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.434 0.000 0.000 -51.434 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.434 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.434000000 partial forces ------- FeTe.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.23782 *10**21 V / m**2 V20 TOT/SRF= -0.20596 0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11891 0.00000 0.00000 0.11891 0.00000 0.00000 0.00000 0.11891 0.00000 0.00000 0.11891 0.00000 0.00000 0.00000 -0.23782 0.00000 0.00000 -0.23782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10563E+00 :EFG002: EFG = -8.45760 *10**21 V / m**2 V20 TOT/SRF= -7.32449 0.01357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22880 0.00000 0.00000 4.22880 0.00000 0.00000 0.00000 4.22880 0.00000 0.00000 4.22880 0.00000 0.00000 0.00000 -8.45760 0.00000 0.00000 -8.45760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.114 0.000 0.000 789.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402073E-03 :DEN : DENSITY INTEGRALS = -12809.329960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48449 0.63945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21742 -0.48449 -0.73293 v5,v5c,v5x 0.12803 0.63945 -0.51142 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01041 0.71164 -0.70123 v5,v5c,v5x 0.01041 0.71164 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200585 -3.5200585 -3.5127918 -3.5127918 -3.5118779 :EIG00006: -3.5102673 -2.2590068 -2.2589824 -2.2577799 -2.2576914 :EIG00011: -2.2575013 -2.2575013 -2.2572586 -2.2572586 -2.2561562 :EIG00016: -2.2561145 -0.4894815 -0.3866280 0.0067022 0.1566258 :EIG00021: 0.1919744 0.1919744 0.2115018 0.2792481 0.2792481 :EIG00026: 0.2909916 0.3232861 0.3790038 0.3936521 0.3936521 :EIG00031: 0.4228742 0.4578197 0.5931365 0.5931365 0.6904735 :EIG00036: 0.7952852 0.7981257 0.8616397 0.8616397 0.8682087 :EIG00041: 1.1343610 1.1480122 1.1564096 1.3376921 1.3376921 :EIG00046: 1.3707095 1.4051141 1.4331826 1.4331826 1.4610237 :EIG00051: 1.5469423 1.5469423 1.6405801 1.6982236 1.7048919 :EIG00056: 1.7048919 1.7086298 1.7310922 1.7629645 1.8659874 :EIG00061: 1.9281306 1.9281306 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157309 0.212679 2.00000000 :BAN00023: 23 0.183456 0.228370 2.00000000 :BAN00024: 24 0.211272 0.295486 2.00000000 :BAN00025: 25 0.241377 0.295486 2.00000000 :BAN00026: 26 0.245521 0.328888 2.00000000 :BAN00027: 27 0.270484 0.333438 2.00000000 :BAN00028: 28 0.278856 0.379013 1.96965302 :BAN00029: 29 0.321484 0.403292 1.86881782 :BAN00030: 30 0.322559 0.416961 1.81573011 :BAN00031: 31 0.353439 0.474641 0.22219693 :BAN00032: 32 0.353982 0.487546 0.12360212 :BAN00033: 33 0.426775 0.593137 0.00000000 :BAN00034: 34 0.426849 0.593137 0.00000000 :BAN00035: 35 0.679895 0.858093 0.00000000 :BAN00036: 36 0.681199 0.877962 0.00000000 :BAN00037: 37 0.701170 0.915923 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87180 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46398 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4479 6.5164 6.2643 0.0328 2.1647 4.3517 0.0000 1.3539 1.1933 1.2997 2.4173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0794 -0.4415 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2054 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.344091 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7582 9.9764 0.0153 0.6062 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0143 -0.4434 9.9223 -2.2575 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7440 0.1797 0.0541 0.2648 0.0151 0.2978 :VZZ002: EFG INSIDE SPHERE 2 = -8.501226 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.924062429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411796355 Ry :2S 001: 2S -59.335312663 Ry :2PP001: 2P* -51.037522912 Ry :2P 001: 2P -50.120101735 Ry :3S 001: 3S -6.008203534 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.339 0.000 0.000 -840.339 :1S 002: 1S -2322.269587876 Ry :2S 002: 2S -355.325826097 Ry :2PP002: 2P* -332.850973426 Ry :2P 002: 2P -312.676033334 Ry :3S 002: 3S -70.070080274 Ry :3PP002: 3P* -60.832221297 Ry :3P 002: 3P -57.071913011 Ry :3DD002: 3D* -40.783779492 Ry :3D 002: 3D -39.997496997 Ry :4S 002: 4S -11.269459346 Ry :4PP002: 4P* -8.095693888 Ry :4P 002: 4P -7.382253397 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816893 0.000000 14883.065425 14888.882318 :RTO002: 2 114.760964 0.000000 226135.409737 226250.170702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701554 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3953563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2788766 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035497 :DIS : CHARGE DISTANCE ( 0.0076930 for atom 1 spin 1) 0.0056214 :BIG check (qbig,qrms,qtot) 0.256D-02 0.424D-02 0.562D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37419 DISTAN 0.0003644 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0014323 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.653D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9870 Expected 0.0129 Next 0.0120 All 0.9815 :INFO : Bounds 0.109D+00 0.200D+00 0.835D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 6.532 RED 0.987 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.109D+00 0.120D-01 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.161D-02 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.939D-02 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3952754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.225 0.000 0.000 -51.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.225000000 partial forces ------- FeTe.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.23564 *10**21 V / m**2 V20 TOT/SRF= -0.20407 0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11782 0.00000 0.00000 0.11782 0.00000 0.00000 0.00000 0.11782 0.00000 0.00000 0.11782 0.00000 0.00000 0.00000 -0.23564 0.00000 0.00000 -0.23564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10564E+00 :EFG002: EFG = -8.45929 *10**21 V / m**2 V20 TOT/SRF= -7.32596 0.01357 V22 TOT/SRF= 0.00000 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 788.024 0.000 0.000 788.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402322E-03 :DEN : DENSITY INTEGRALS = -12809.330329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48448 0.63945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21740 -0.48448 -0.73292 v5,v5c,v5x 0.12803 0.63945 -0.51142 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01040 0.71163 -0.70123 v5,v5c,v5x 0.01040 0.71163 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200598 -3.5200598 -3.5127931 -3.5127931 -3.5118824 :EIG00006: -3.5102718 -2.2589938 -2.2589695 -2.2577671 -2.2576785 :EIG00011: -2.2574887 -2.2574887 -2.2572460 -2.2572460 -2.2561438 :EIG00016: -2.2561020 -0.4894776 -0.3866235 0.0067037 0.1566275 :EIG00021: 0.1919766 0.1919766 0.2115043 0.2792507 0.2792507 :EIG00026: 0.2909925 0.3232873 0.3790049 0.3936523 0.3936523 :EIG00031: 0.4228748 0.4578218 0.5931379 0.5931379 0.6904774 :EIG00036: 0.7952863 0.7981273 0.8616420 0.8616420 0.8682127 :EIG00041: 1.1343612 1.1480116 1.1564125 1.3376934 1.3376934 :EIG00046: 1.3707106 1.4051140 1.4331845 1.4331845 1.4610247 :EIG00051: 1.5469442 1.5469442 1.6405851 1.6982275 1.7048925 :EIG00056: 1.7048925 1.7086325 1.7310924 1.7629689 1.8659879 :EIG00061: 1.9281296 1.9281296 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157310 0.212680 2.00000000 :BAN00023: 23 0.183459 0.228373 2.00000000 :BAN00024: 24 0.211274 0.295489 2.00000000 :BAN00025: 25 0.241379 0.295489 2.00000000 :BAN00026: 26 0.245522 0.328889 2.00000000 :BAN00027: 27 0.270486 0.333439 2.00000000 :BAN00028: 28 0.278857 0.379014 1.96965261 :BAN00029: 29 0.321485 0.403294 1.86881171 :BAN00030: 30 0.322560 0.416962 1.81573230 :BAN00031: 31 0.353439 0.474642 0.22220151 :BAN00032: 32 0.353982 0.487547 0.12360187 :BAN00033: 33 0.426775 0.593138 0.00000000 :BAN00034: 34 0.426849 0.593138 0.00000000 :BAN00035: 35 0.679896 0.858095 0.00000000 :BAN00036: 36 0.681199 0.877964 0.00000000 :BAN00037: 37 0.701172 0.915926 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87180 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4479 6.5164 6.2643 0.0328 2.1647 4.3517 0.0000 1.3539 1.1933 1.2997 2.4173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0794 -0.4414 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2054 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.345002 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7582 9.9764 0.0153 0.6062 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0143 -0.4434 9.9223 -2.2574 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7439 0.1797 0.0541 0.2648 0.0151 0.2978 :VZZ002: EFG INSIDE SPHERE 2 = -8.501378 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.923778564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411921064 Ry :2S 001: 2S -59.335382618 Ry :2PP001: 2P* -51.037600261 Ry :2P 001: 2P -50.120178419 Ry :3S 001: 3S -6.008206738 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.463 0.000 0.000 -839.463 :1S 002: 1S -2322.269549692 Ry :2S 002: 2S -355.325793175 Ry :2PP002: 2P* -332.850939403 Ry :2P 002: 2P -312.675999638 Ry :3S 002: 3S -70.070056649 Ry :3PP002: 3P* -60.832197288 Ry :3P 002: 3P -57.071889362 Ry :3DD002: 3D* -40.783754776 Ry :3D 002: 3D -39.997472413 Ry :4S 002: 4S -11.269444151 Ry :4PP002: 4P* -8.095679151 Ry :4P 002: 4P -7.382239044 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816842 0.000000 14883.066924 14888.883766 :RTO002: 2 114.760597 0.000000 226135.408703 226250.169300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3952754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035388 :DIS : CHARGE DISTANCE ( 0.0076984 for atom 1 spin 1) 0.0056186 :BIG check (qbig,qrms,qtot) 0.257D-02 0.424D-02 0.562D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37423 DISTAN 0.0003618 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0014241 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.646D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9936 Expected 0.0120 Next 0.0115 All 0.9942 :INFO : Bounds 0.110D+00 0.200D+00 0.870D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 6.457 RED 0.994 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.110D+00 0.115D-01 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.159D-02 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.938D-02 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3952580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.439 0.000 0.000 -51.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.439000000 partial forces ------- FeTe.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40926E+00 :EFG001: EFG = -0.23330 *10**21 V / m**2 V20 TOT/SRF= -0.20204 0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11665 0.00000 0.00000 0.11665 0.00000 0.00000 0.00000 0.11665 0.00000 0.00000 0.11665 0.00000 0.00000 0.00000 -0.23330 0.00000 0.00000 -0.23330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10564E+00 :EFG002: EFG = -8.46362 *10**21 V / m**2 V20 TOT/SRF= -7.32971 0.01357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23181 0.00000 0.00000 4.23181 0.00000 0.00000 0.00000 4.23181 0.00000 0.00000 4.23181 0.00000 0.00000 0.00000 -8.46362 0.00000 0.00000 -8.46362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.900 0.000 0.000 786.900 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402387E-03 :DEN : DENSITY INTEGRALS = -12809.331422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48449 0.63946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21741 -0.48449 -0.73292 v5,v5c,v5x 0.12804 0.63946 -0.51142 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01040 0.71163 -0.70123 v5,v5c,v5x 0.01040 0.71163 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200645 -3.5200645 -3.5127978 -3.5127978 -3.5118857 :EIG00006: -3.5102752 -2.2589872 -2.2589629 -2.2577606 -2.2576720 :EIG00011: -2.2574816 -2.2574816 -2.2572389 -2.2572389 -2.2561364 :EIG00016: -2.2560946 -0.4894754 -0.3866206 0.0067030 0.1566243 :EIG00021: 0.1919745 0.1919745 0.2114995 0.2792502 0.2792502 :EIG00026: 0.2909903 0.3232848 0.3789998 0.3936498 0.3936498 :EIG00031: 0.4228698 0.4578224 0.5931382 0.5931382 0.6904790 :EIG00036: 0.7952869 0.7981269 0.8616407 0.8616407 0.8682136 :EIG00041: 1.1343617 1.1480110 1.1564121 1.3376926 1.3376926 :EIG00046: 1.3707116 1.4051146 1.4331857 1.4331857 1.4610252 :EIG00051: 1.5469449 1.5469449 1.6405881 1.6982286 1.7048931 :EIG00056: 1.7048931 1.7086330 1.7310921 1.7629715 1.8659882 :EIG00061: 1.9281281 1.9281281 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157309 0.212680 2.00000000 :BAN00023: 23 0.183459 0.228368 2.00000000 :BAN00024: 24 0.211274 0.295487 2.00000000 :BAN00025: 25 0.241375 0.295487 2.00000000 :BAN00026: 26 0.245519 0.328886 2.00000000 :BAN00027: 27 0.270483 0.333438 2.00000000 :BAN00028: 28 0.278853 0.379009 1.96964634 :BAN00029: 29 0.321481 0.403294 1.86882757 :BAN00030: 30 0.322556 0.416960 1.81573462 :BAN00031: 31 0.353435 0.474641 0.22218994 :BAN00032: 32 0.353978 0.487547 0.12359676 :BAN00033: 33 0.426772 0.593138 0.00000000 :BAN00034: 34 0.426846 0.593138 0.00000000 :BAN00035: 35 0.679896 0.858095 0.00000000 :BAN00036: 36 0.681199 0.877964 0.00000000 :BAN00037: 37 0.701171 0.915925 0.00000000 Energy to separate low and high energystates: -0.04330 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87180 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46398 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4479 6.5164 6.2643 0.0328 2.1647 4.3517 0.0000 1.3540 1.1933 1.2997 2.4173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0794 -0.4414 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2055 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.344754 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7582 9.9764 0.0153 0.6062 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0143 -0.4434 9.9223 -2.2574 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7439 0.1797 0.0541 0.2647 0.0151 0.2978 :VZZ002: EFG INSIDE SPHERE 2 = -8.501484 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.923731097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.411901594 Ry :2S 001: 2S -59.335379269 Ry :2PP001: 2P* -51.037594860 Ry :2P 001: 2P -50.120173194 Ry :3S 001: 3S -6.008211133 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 838.563 0.000 0.000 -838.563 :1S 002: 1S -2322.269528796 Ry :2S 002: 2S -355.325776122 Ry :2PP002: 2P* -332.850921561 Ry :2P 002: 2P -312.675982029 Ry :3S 002: 3S -70.070045504 Ry :3PP002: 3P* -60.832185909 Ry :3P 002: 3P -57.071878177 Ry :3DD002: 3D* -40.783742991 Ry :3D 002: 3D -39.997460704 Ry :4S 002: 4S -11.269436296 Ry :4PP002: 4P* -8.095671453 Ry :4P 002: 4P -7.382231485 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816880 0.000000 14883.066662 14888.883542 :RTO002: 2 114.760373 0.000000 226135.408170 226250.168543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3952580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035183 :DIS : CHARGE DISTANCE ( 0.0076661 for atom 1 spin 1) 0.0055922 :BIG check (qbig,qrms,qtot) 0.256D-02 0.422D-02 0.559D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37426 DISTAN 0.0003589 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0014176 :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.639D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.9937 Expected 0.0115 Next 0.0134 All 0.9953 :INFO : Bounds 0.110D+00 0.200D+00 0.746D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 6.390 RED 0.994 PRED 0.011 NEXT 0.013 :INFO : DMIXM and Projections 0.110D+00 0.134D-01 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.157D-02 ANGLE= 96.1 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.938D-02 ANGLE= 90.5 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3952304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.663 0.000 0.000 -51.663 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.663 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.663000000 partial forces ------- FeTe.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40926E+00 :EFG001: EFG = -0.23494 *10**21 V / m**2 V20 TOT/SRF= -0.20346 0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11747 0.00000 0.00000 0.11747 0.00000 0.00000 0.00000 0.11747 0.00000 0.00000 0.11747 0.00000 0.00000 0.00000 -0.23494 0.00000 0.00000 -0.23494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10564E+00 :EFG002: EFG = -8.45686 *10**21 V / m**2 V20 TOT/SRF= -7.32386 0.01358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22843 0.00000 0.00000 4.22843 0.00000 0.00000 0.00000 4.22843 0.00000 0.00000 4.22843 0.00000 0.00000 0.00000 -8.45686 0.00000 0.00000 -8.45686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.724 0.000 0.000 787.724 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402535E-03 :DEN : DENSITY INTEGRALS = -12809.329227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48448 0.63946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21739 -0.48448 -0.73292 v5,v5c,v5x 0.12803 0.63946 -0.51142 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01040 0.71163 -0.70123 v5,v5c,v5x 0.01040 0.71163 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200584 -3.5200584 -3.5127918 -3.5127918 -3.5118805 :EIG00006: -3.5102700 -2.2589894 -2.2589650 -2.2577626 -2.2576740 :EIG00011: -2.2574850 -2.2574850 -2.2572423 -2.2572423 -2.2561402 :EIG00016: -2.2560985 -0.4894749 -0.3866215 0.0067080 0.1566326 :EIG00021: 0.1919822 0.1919822 0.2115110 0.2792550 0.2792550 :EIG00026: 0.2909982 0.3232938 0.3790093 0.3936559 0.3936559 :EIG00031: 0.4228785 0.4578246 0.5931391 0.5931391 0.6904819 :EIG00036: 0.7952879 0.7981312 0.8616475 0.8616475 0.8682184 :EIG00041: 1.1343630 1.1480137 1.1564177 1.3376977 1.3376977 :EIG00046: 1.3707111 1.4051135 1.4331861 1.4331861 1.4610258 :EIG00051: 1.5469468 1.5469468 1.6405921 1.6982325 1.7048942 :EIG00056: 1.7048942 1.7086373 1.7310932 1.7629749 1.8659905 :EIG00061: 1.9281313 1.9281313 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157314 0.212684 2.00000000 :BAN00023: 23 0.183463 0.228379 2.00000000 :BAN00024: 24 0.211277 0.295493 2.00000000 :BAN00025: 25 0.241386 0.295493 2.00000000 :BAN00026: 26 0.245529 0.328895 2.00000000 :BAN00027: 27 0.270491 0.333444 2.00000000 :BAN00028: 28 0.278862 0.379018 1.96965424 :BAN00029: 29 0.321490 0.403297 1.86880952 :BAN00030: 30 0.322566 0.416966 1.81572972 :BAN00031: 31 0.353444 0.474645 0.22220329 :BAN00032: 32 0.353987 0.487550 0.12360323 :BAN00033: 33 0.426779 0.593139 0.00000000 :BAN00034: 34 0.426853 0.593139 0.00000000 :BAN00035: 35 0.679898 0.858098 0.00000000 :BAN00036: 36 0.681201 0.877967 0.00000000 :BAN00037: 37 0.701177 0.915930 0.00000000 Energy to separate low and high energystates: -0.04329 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87181 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46399 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4479 6.5164 6.2643 0.0328 2.1647 4.3517 0.0000 1.3539 1.1933 1.2997 2.4173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0794 -0.4414 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2054 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.344823 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7582 9.9764 0.0153 0.6062 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0143 -0.4434 9.9223 -2.2574 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7440 0.1797 0.0541 0.2648 0.0151 0.2978 :VZZ002: EFG INSIDE SPHERE 2 = -8.501185 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.923553278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412083169 Ry :2S 001: 2S -59.335467415 Ry :2PP001: 2P* -51.037695318 Ry :2P 001: 2P -50.120272558 Ry :3S 001: 3S -6.008206086 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.195 0.000 0.000 -839.195 :1S 002: 1S -2322.269530151 Ry :2S 002: 2S -355.325777017 Ry :2PP002: 2P* -332.850922528 Ry :2P 002: 2P -312.675982975 Ry :3S 002: 3S -70.070046654 Ry :3PP002: 3P* -60.832187037 Ry :3P 002: 3P -57.071879346 Ry :3DD002: 3D* -40.783744047 Ry :3D 002: 3D -39.997461770 Ry :4S 002: 4S -11.269439065 Ry :4PP002: 4P* -8.095674273 Ry :4P 002: 4P -7.382234350 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816725 0.000000 14883.068904 14888.885629 :RTO002: 2 114.760583 0.000000 226135.408090 226250.168673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2701381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3952304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035545 :DIS : CHARGE DISTANCE ( 0.0077377 for atom 1 spin 1) 0.0056461 :BIG check (qbig,qrms,qtot) 0.258D-02 0.426D-02 0.565D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37424 DISTAN 0.0003628 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0014203 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.633D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.0065 Expected 0.0134 Next 0.0117 All 1.0022 :INFO : Bounds 0.110D+00 0.200D+00 0.851D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 6.328 RED 1.006 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.110D+00 0.117D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.157D-02 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.938D-02 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3951586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.471 0.000 0.000 -51.471 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 -51.471 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 -51.471000000 partial forces ------- FeTe.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40927E+00 :EFG001: EFG = -0.23590 *10**21 V / m**2 V20 TOT/SRF= -0.20430 0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11795 0.00000 0.00000 0.11795 0.00000 0.00000 0.00000 0.11795 0.00000 0.00000 0.11795 0.00000 0.00000 0.00000 -0.23590 0.00000 0.00000 -0.23590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10563E+00 :EFG002: EFG = -8.45187 *10**21 V / m**2 V20 TOT/SRF= -7.31954 0.01358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22594 0.00000 0.00000 4.22594 0.00000 0.00000 0.00000 4.22594 0.00000 0.00000 4.22594 0.00000 0.00000 0.00000 -8.45187 0.00000 0.00000 -8.45187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 787.497 0.000 0.000 787.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402897E-03 :DEN : DENSITY INTEGRALS = -12809.327412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48444 0.63943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21736 -0.48444 -0.73292 v5,v5c,v5x 0.12801 0.63943 -0.51142 :VZERY:v0,v0c,v0x -0.68510 0.00000 -0.68510 v5,v5c,v5x -0.68510 0.00000 -0.68510 :VZERX:v0,v0c,v0x 0.01039 0.71163 -0.70123 v5,v5c,v5x 0.01039 0.71163 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5200235 -3.5200235 -3.5127568 -3.5127568 -3.5118480 :EIG00006: -3.5102374 -2.2589971 -2.2589727 -2.2577703 -2.2576818 :EIG00011: -2.2574933 -2.2574933 -2.2572506 -2.2572506 -2.2561489 :EIG00016: -2.2561071 -0.4894732 -0.3866215 0.0067162 0.1566591 :EIG00021: 0.1920073 0.1920073 0.2115474 0.2792709 0.2792709 :EIG00026: 0.2910243 0.3233246 0.3790465 0.3936771 0.3936771 :EIG00031: 0.4229144 0.4578244 0.5931453 0.5931453 0.6904890 :EIG00036: 0.7952978 0.7981400 0.8616584 0.8616584 0.8682256 :EIG00041: 1.1343671 1.1480168 1.1564228 1.3377088 1.3377088 :EIG00046: 1.3707053 1.4051102 1.4331833 1.4331833 1.4610292 :EIG00051: 1.5469494 1.5469494 1.6405927 1.6982349 1.7048949 :EIG00056: 1.7048949 1.7086486 1.7310978 1.7629805 1.8659961 :EIG00061: 1.9281374 1.9281374 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157326 0.212695 2.00000000 :BAN00023: 23 0.183476 0.228414 2.00000000 :BAN00024: 24 0.211287 0.295516 2.00000000 :BAN00025: 25 0.241420 0.295516 2.00000000 :BAN00026: 26 0.245560 0.328927 2.00000000 :BAN00027: 27 0.270517 0.333463 2.00000000 :BAN00028: 28 0.278893 0.379056 1.96969217 :BAN00029: 29 0.321526 0.403304 1.86870751 :BAN00030: 30 0.322601 0.416984 1.81570862 :BAN00031: 31 0.353479 0.474660 0.22225795 :BAN00032: 32 0.354022 0.487563 0.12363375 :BAN00033: 33 0.426805 0.593145 0.00000000 :BAN00034: 34 0.426879 0.593145 0.00000000 :BAN00035: 35 0.679904 0.858103 0.00000000 :BAN00036: 36 0.681207 0.877973 0.00000000 :BAN00037: 37 0.701188 0.915941 0.00000000 Energy to separate low and high energystates: -0.04328 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87184 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46402 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4478 6.5164 6.2641 0.0328 2.1647 4.3517 0.0000 1.3539 1.1932 1.2997 2.4172 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4414 6.0616 -3.4791 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1847 6.2052 0.3070 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.344961 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7583 9.9764 0.0153 0.6063 1.1521 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1523 -0.3974 0.0142 -0.4434 9.9223 -2.2574 0.0002 -2.1074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7441 0.1798 0.0541 0.2648 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.499694 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.922769241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412227176 Ry :2S 001: 2S -59.335521795 Ry :2PP001: 2P* -51.037761459 Ry :2P 001: 2P -50.120337652 Ry :3S 001: 3S -6.008172233 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.037 0.000 0.000 -839.037 :1S 002: 1S -2322.269555586 Ry :2S 002: 2S -355.325798141 Ry :2PP002: 2P* -332.850944558 Ry :2P 002: 2P -312.676004738 Ry :3S 002: 3S -70.070060548 Ry :3PP002: 3P* -60.832201224 Ry :3P 002: 3P -57.071893274 Ry :3DD002: 3D* -40.783758762 Ry :3D 002: 3D -39.997476388 Ry :4S 002: 4S -11.269448118 Ry :4PP002: 4P* -8.095683164 Ry :4P 002: 4P -7.382243087 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816460 0.000000 14883.070990 14888.887450 :RTO002: 2 114.760786 0.000000 226135.408822 226250.169608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2699104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0274045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3951586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036568 :DIS : CHARGE DISTANCE ( 0.0079623 for atom 1 spin 1) 0.0058096 :BIG check (qbig,qrms,qtot) 0.265D-02 0.438D-02 0.581D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37422 DISTAN 0.0003741 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0014514 :REDuction and DMIX in Broyd: 1.0884 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 1.0265 Expected 0.0117 Next 0.0082 All 1.0221 :INFO : Bounds 0.107D+00 0.200D+00 0.123D+02 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 6.192 RED 1.027 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.107D+00 0.815D-02 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.155D-02 ANGLE= 111.9 DEGREES :DIRB : |BROYD|= 0.768D-03 |PRATT|= 0.937D-02 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3951131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.540 0.000 0.000 -51.540 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 -51.540 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 -51.540000000 partial forces ------- FeTe.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40929E+00 :EFG001: EFG = -0.23561 *10**21 V / m**2 V20 TOT/SRF= -0.20404 0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11780 0.00000 0.00000 0.11780 0.00000 0.00000 0.00000 0.11780 0.00000 0.00000 0.11780 0.00000 0.00000 0.00000 -0.23561 0.00000 0.00000 -0.23561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10563E+00 :EFG002: EFG = -8.45158 *10**21 V / m**2 V20 TOT/SRF= -7.31929 0.01357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22579 0.00000 0.00000 4.22579 0.00000 0.00000 0.00000 4.22579 0.00000 0.00000 4.22579 0.00000 0.00000 0.00000 -8.45158 0.00000 0.00000 -8.45158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 786.846 0.000 0.000 786.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403273E-03 :DEN : DENSITY INTEGRALS = -12809.327312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48441 0.63941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21733 -0.48441 -0.73291 v5,v5c,v5x 0.12800 0.63941 -0.51142 :VZERY:v0,v0c,v0x -0.68509 0.00000 -0.68509 v5,v5c,v5x -0.68509 0.00000 -0.68509 :VZERX:v0,v0c,v0x 0.01039 0.71162 -0.70123 v5,v5c,v5x 0.01039 0.71162 -0.70123 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5199876 -3.5199876 -3.5127208 -3.5127208 -3.5118147 :EIG00006: -3.5102040 -2.2590055 -2.2589811 -2.2577788 -2.2576903 :EIG00011: -2.2575012 -2.2575012 -2.2572585 -2.2572585 -2.2561566 :EIG00016: -2.2561149 -0.4894723 -0.3866212 0.0067213 0.1566823 :EIG00021: 0.1920288 0.1920288 0.2115787 0.2792846 0.2792846 :EIG00026: 0.2910469 0.3233516 0.3790816 0.3936963 0.3936963 :EIG00031: 0.4229484 0.4578226 0.5931518 0.5931518 0.6904939 :EIG00036: 0.7953084 0.7981459 0.8616646 0.8616646 0.8682285 :EIG00041: 1.1343706 1.1480186 1.1564236 1.3377165 1.3377165 :EIG00046: 1.3706998 1.4051078 1.4331799 1.4331799 1.4610322 :EIG00051: 1.5469509 1.5469509 1.6405886 1.6982336 1.7048948 :EIG00056: 1.7048948 1.7086573 1.7311026 1.7629827 1.8660007 :EIG00061: 1.9281420 1.9281420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157335 0.212704 2.00000000 :BAN00023: 23 0.183486 0.228444 2.00000000 :BAN00024: 24 0.211294 0.295535 2.00000000 :BAN00025: 25 0.241450 0.295535 2.00000000 :BAN00026: 26 0.245587 0.328955 2.00000000 :BAN00027: 27 0.270539 0.333480 2.00000000 :BAN00028: 28 0.278920 0.379091 1.96972968 :BAN00029: 29 0.321557 0.403308 1.86860287 :BAN00030: 30 0.322634 0.417001 1.81569140 :BAN00031: 31 0.353511 0.474674 0.22231188 :BAN00032: 32 0.354054 0.487575 0.12366416 :BAN00033: 33 0.426830 0.593152 0.00000000 :BAN00034: 34 0.426903 0.593152 0.00000000 :BAN00035: 35 0.679910 0.858105 0.00000000 :BAN00036: 36 0.681213 0.877976 0.00000000 :BAN00037: 37 0.701196 0.915949 0.00000000 Energy to separate low and high energystates: -0.04328 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87187 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46404 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4478 6.5164 6.2639 0.0328 2.1647 4.3517 0.0000 1.3539 1.1932 1.2997 2.4171 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0793 -0.4414 6.0616 -3.4790 0.0589 -0.4584 0.0063 -0.7428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3685 0.1307 0.4548 0.1848 6.2050 0.3071 0.0265 0.2281 :VZZ001: EFG INSIDE SPHERE 1 = -0.345209 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7584 9.9764 0.0153 0.6063 1.1521 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1524 -0.3974 0.0142 -0.4434 9.9223 -2.2575 0.0002 -2.1073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1249 0.1518 1.7442 0.1798 0.0541 0.2648 0.0151 0.2979 :VZZ002: EFG INSIDE SPHERE 2 = -8.498160 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.922046334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412205033 Ry :2S 001: 2S -59.335490667 Ry :2PP001: 2P* -51.037731396 Ry :2P 001: 2P -50.120307496 Ry :3S 001: 3S -6.008136527 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 838.557 0.000 0.000 -838.557 :1S 002: 1S -2322.269591862 Ry :2S 002: 2S -355.325828308 Ry :2PP002: 2P* -332.850976036 Ry :2P 002: 2P -312.676035829 Ry :3S 002: 3S -70.070079371 Ry :3PP002: 3P* -60.832220519 Ry :3P 002: 3P -57.071912130 Ry :3DD002: 3D* -40.783778944 Ry :3D 002: 3D -39.997496408 Ry :4S 002: 4S -11.269457824 Ry :4PP002: 4P* -8.095692555 Ry :4P 002: 4P -7.382252186 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.816313 0.000000 14883.071074 14888.887387 :RTO002: 2 114.760880 0.000000 226135.409999 226250.170880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0274998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3951131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2789840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0081512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037408 :DIS : CHARGE DISTANCE ( 0.0081512 for atom 1 spin 1) 0.0059460 :BIG check (qbig,qrms,qtot) 0.272D-02 0.448D-02 0.595D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37421 DISTAN 0.0003842 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0014861 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.612D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0255 Expected 0.0082 Next 0.1018 All 1.0240 :INFO : Bounds 0.105D+00 0.200D+00 0.983D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 6.118 RED 1.025 PRED 0.008 NEXT 0.102 :INFO : DMIXM and Projections 0.105D+00 0.102D+00 :DIRP : |BROYD|= 0.513D-02 |PRATT|= 0.153D-02 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.231D-01 |PRATT|= 0.937D-02 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3971638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.711 0.000 0.000 -51.711 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 -51.711 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 -51.711000000 partial forces ------- FeTe.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40893E+00 :EFG001: EFG = -0.23911 *10**21 V / m**2 V20 TOT/SRF= -0.20708 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 0.11956 0.00000 0.00000 0.11956 0.00000 0.00000 0.00000 0.11956 0.00000 0.00000 0.11956 0.00000 0.00000 0.00000 -0.23911 0.00000 0.00000 -0.23911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10583E+00 :EFG002: EFG = -8.47975 *10**21 V / m**2 V20 TOT/SRF= -7.34368 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23987 0.00000 0.00000 4.23987 0.00000 0.00000 0.00000 4.23987 0.00000 0.00000 4.23987 0.00000 0.00000 0.00000 -8.47975 0.00000 0.00000 -8.47975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.119 0.000 0.000 791.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395823E-03 :DEN : DENSITY INTEGRALS = -12809.317264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48551 0.64008 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21853 -0.48551 -0.73302 v5,v5c,v5x 0.12857 0.64008 -0.51152 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01044 0.71176 -0.70132 v5,v5c,v5x 0.01044 0.71176 -0.70132 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214161 -3.5214161 -3.5141577 -3.5141577 -3.5130293 :EIG00006: -3.5114206 -2.2587039 -2.2586795 -2.2574761 -2.2573873 :EIG00011: -2.2572077 -2.2572077 -2.2569648 -2.2569648 -2.2558619 :EIG00016: -2.2558201 -0.4894370 -0.3865535 0.0065717 0.1558389 :EIG00021: 0.1912690 0.1912690 0.2103693 0.2788160 0.2788160 :EIG00026: 0.2902185 0.3223741 0.3777061 0.3929957 0.3929957 :EIG00031: 0.4215762 0.4578689 0.5929089 0.5929089 0.6904027 :EIG00036: 0.7949648 0.7979447 0.8614708 0.8614708 0.8681799 :EIG00041: 1.1342638 1.1479663 1.1563885 1.3375141 1.3375141 :EIG00046: 1.3708989 1.4051874 1.4333026 1.4333026 1.4610021 :EIG00051: 1.5469079 1.5469079 1.6407563 1.6982920 1.7049339 :EIG00056: 1.7049339 1.7084365 1.7309253 1.7629858 1.8659065 :EIG00061: 1.9279892 1.9279892 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157041 0.212356 2.00000000 :BAN00023: 23 0.183137 0.227281 2.00000000 :BAN00024: 24 0.211029 0.294846 2.00000000 :BAN00025: 25 0.240930 0.294846 2.00000000 :BAN00026: 26 0.244585 0.327913 2.00000000 :BAN00027: 27 0.269528 0.332869 2.00000000 :BAN00028: 28 0.277950 0.377715 1.96823882 :BAN00029: 29 0.320378 0.403133 1.87299464 :BAN00030: 30 0.321408 0.416423 1.81629344 :BAN00031: 31 0.352321 0.474155 0.22006672 :BAN00032: 32 0.352867 0.487140 0.12239750 :BAN00033: 33 0.425865 0.592909 0.00000000 :BAN00034: 34 0.425946 0.592909 0.00000000 :BAN00035: 35 0.679702 0.858022 0.00000000 :BAN00036: 36 0.681013 0.877873 0.00000000 :BAN00037: 37 0.700899 0.915699 0.00000000 Energy to separate low and high energystates: -0.04343 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87076 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.278145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4481 6.5164 6.2716 0.0328 2.1646 4.3518 0.0000 1.3548 1.1955 1.3010 2.4203 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3686 0.1303 0.4546 0.1842 6.2125 0.3060 0.0264 0.2274 :VZZ001: EFG INSIDE SPHERE 1 = -0.304894 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: 1.2772 1.7550 9.9763 0.0152 0.6053 1.1497 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1519 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1514 1.7406 0.1793 0.0541 0.2638 0.0150 0.2969 :VZZ002: EFG INSIDE SPHERE 2 = -8.553895 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.949032323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 75.9700585994 = 26.0383234741 sum_i Sigma_oo(i)*n(i)/2= 81.0668743763 *n/2= 81.0828497338 :EORB -0.751566500356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412746087 Ry :2S 001: 2S -59.336623741 Ry :2PP001: 2P* -51.038791088 Ry :2P 001: 2P -50.121373581 Ry :3S 001: 3S -6.009528431 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.936 0.000 0.000 -840.936 :1S 002: 1S -2322.268665876 Ry :2S 002: 2S -355.325058022 Ry :2PP002: 2P* -332.850172916 Ry :2P 002: 2P -312.675242410 Ry :3S 002: 3S -70.069575702 Ry :3PP002: 3P* -60.831705956 Ry :3P 002: 3P -57.071407207 Ry :3DD002: 3D* -40.783244501 Ry :3D 002: 3D -39.996965596 Ry :4S 002: 4S -11.269130429 Ry :4PP002: 4P* -8.095370562 Ry :4P 002: 4P -7.381935453 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.820981 0.000000 14883.064703 14888.885683 :RTO002: 2 114.753496 0.000000 226135.384822 226250.138319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3912181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2776257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3971638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004636 :DIS : CHARGE DISTANCE ( 0.0004636 for atom 2 spin 1) 0.0004475 :BIG check (qbig,qrms,qtot) 0.155D-03 0.317D-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 7.37488 DISTAN 0.0000938 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0001321 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.1836 Expected 0.1018 Next 0.8684 All 0.0952 :INFO : Bounds 0.200D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 5.585 RED 0.184 PRED 0.102 NEXT 0.868 :INFO : DMIXM and Projections 0.115D+00 0.868D+00 :DIRP : |BROYD|= 0.440D-03 |PRATT|= 0.375D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.977D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3971657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778122 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.817 0.000 0.000 -49.817 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.817 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.817000000 partial forces ------- FeTe.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40898E+00 :EFG001: EFG = -0.24704 *10**21 V / m**2 V20 TOT/SRF= -0.21394 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12352 0.00000 0.00000 0.12352 0.00000 0.00000 0.00000 0.12352 0.00000 0.00000 0.12352 0.00000 0.00000 0.00000 -0.24704 0.00000 0.00000 -0.24704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10583E+00 :EFG002: EFG = -8.48112 *10**21 V / m**2 V20 TOT/SRF= -7.34487 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24056 0.00000 0.00000 4.24056 0.00000 0.00000 0.00000 4.24056 0.00000 0.00000 4.24056 0.00000 0.00000 0.00000 -8.48112 0.00000 0.00000 -8.48112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.852 0.000 0.000 789.852 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394847E-03 :DEN : DENSITY INTEGRALS = -12809.312714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48547 0.64003 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21850 -0.48547 -0.73303 v5,v5c,v5x 0.12852 0.64003 -0.51150 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01045 0.71177 -0.70132 v5,v5c,v5x 0.01045 0.71177 -0.70132 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214243 -3.5214243 -3.5141662 -3.5141662 -3.5130329 :EIG00006: -3.5114243 -2.2587132 -2.2586887 -2.2574853 -2.2573966 :EIG00011: -2.2572163 -2.2572163 -2.2569733 -2.2569733 -2.2558704 :EIG00016: -2.2558286 -0.4894313 -0.3865472 0.0065730 0.1558461 :EIG00021: 0.1912762 0.1912762 0.2103754 0.2788207 0.2788207 :EIG00026: 0.2902173 0.3223763 0.3777035 0.3929967 0.3929967 :EIG00031: 0.4215740 0.4578569 0.5929038 0.5929038 0.6904103 :EIG00036: 0.7949657 0.7979435 0.8614745 0.8614745 0.8681841 :EIG00041: 1.1342598 1.1479595 1.1563808 1.3375259 1.3375259 :EIG00046: 1.3708888 1.4051804 1.4332941 1.4332941 1.4610137 :EIG00051: 1.5469024 1.5469024 1.6407428 1.6982851 1.7049325 :EIG00056: 1.7049325 1.7084452 1.7309220 1.7629878 1.8659080 :EIG00061: 1.9279883 1.9279883 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157042 0.212350 2.00000000 :BAN00023: 23 0.183141 0.227287 2.00000000 :BAN00024: 24 0.211025 0.294852 2.00000000 :BAN00025: 25 0.240930 0.294852 2.00000000 :BAN00026: 26 0.244589 0.327916 2.00000000 :BAN00027: 27 0.269535 0.332864 2.00000000 :BAN00028: 28 0.277956 0.377713 1.96824451 :BAN00029: 29 0.320382 0.403125 1.87301363 :BAN00030: 30 0.321411 0.416429 1.81626983 :BAN00031: 31 0.352321 0.474151 0.22008121 :BAN00032: 32 0.352868 0.487135 0.12239082 :BAN00033: 33 0.425861 0.592904 0.00000000 :BAN00034: 34 0.425942 0.592904 0.00000000 :BAN00035: 35 0.679696 0.858016 0.00000000 :BAN00036: 36 0.681006 0.877869 0.00000000 :BAN00037: 37 0.700895 0.915704 0.00000000 Energy to separate low and high energystates: -0.04343 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87076 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46405 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5171 6.2624 0.0328 2.1650 4.3521 0.0000 1.3527 1.1999 1.2982 2.4116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1844 6.2034 0.3063 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.101426 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1519 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1254 0.1515 1.7440 0.1795 0.0542 0.2643 0.0150 0.2971 :VZZ002: EFG INSIDE SPHERE 2 = -8.425548 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.945845092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412798395 Ry :2S 001: 2S -59.336655218 Ry :2PP001: 2P* -51.038825463 Ry :2P 001: 2P -50.121407704 Ry :3S 001: 3S -6.009537116 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.216 0.000 0.000 -840.216 :1S 002: 1S -2322.268772819 Ry :2S 002: 2S -355.325141239 Ry :2PP002: 2P* -332.850261167 Ry :2P 002: 2P -312.675329174 Ry :3S 002: 3S -70.069617384 Ry :3PP002: 3P* -60.831749334 Ry :3P 002: 3P -57.071449070 Ry :3DD002: 3D* -40.783291009 Ry :3D 002: 3D -39.997011535 Ry :4S 002: 4S -11.269143715 Ry :4PP002: 4P* -8.095382979 Ry :4P 002: 4P -7.381947025 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825856 0.000000 14883.065430 14888.891286 :RTO002: 2 114.764797 0.000000 226135.388986 226250.153783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4003658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0274340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3971657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778122 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035876 :DIS : CHARGE DISTANCE ( 0.0070902 for atom 1 spin 1) 0.0053389 :BIG check (qbig,qrms,qtot) 0.236D-02 0.397D-02 0.534D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37493 DISTAN 0.0003679 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013016 :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.556D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 7.5012 Expected 0.8684 Next 0.0928 All 9.2288 :INFO : Bounds 0.576D-01 0.200D+00 0.108D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 5.557 RED 7.501 PRED 0.868 NEXT 0.093 :INFO : DMIXM and Projections 0.576D-01 0.928D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.733D-03 ANGLE= 87.2 DEGREES :DIRB : |BROYD|= 0.496D-03 |PRATT|= 0.450D-02 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3972088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.364 0.000 0.000 -50.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.364000000 partial forces ------- FeTe.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40895E+00 :EFG001: EFG = -0.24597 *10**21 V / m**2 V20 TOT/SRF= -0.21302 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 0.12298 0.00000 0.00000 0.12298 0.00000 0.00000 0.00000 0.12298 0.00000 0.00000 0.12298 0.00000 0.00000 0.00000 -0.24597 0.00000 0.00000 -0.24597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10584E+00 :EFG002: EFG = -8.48007 *10**21 V / m**2 V20 TOT/SRF= -7.34396 0.01372 V22 TOT/SRF= 0.00000 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 790.449 0.000 0.000 790.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395022E-03 :DEN : DENSITY INTEGRALS = -12809.313829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48552 0.64007 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21855 -0.48552 -0.73303 v5,v5c,v5x 0.12856 0.64007 -0.51151 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01045 0.71177 -0.70132 v5,v5c,v5x 0.01045 0.71177 -0.70132 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214727 -3.5214727 -3.5142148 -3.5142148 -3.5130726 :EIG00006: -3.5114640 -2.2586938 -2.2586693 -2.2574659 -2.2573772 :EIG00011: -2.2571975 -2.2571975 -2.2569546 -2.2569546 -2.2558517 :EIG00016: -2.2558099 -0.4894299 -0.3865443 0.0065678 0.1558139 :EIG00021: 0.1912485 0.1912485 0.2103295 0.2788041 0.2788041 :EIG00026: 0.2901895 0.3223423 0.3776554 0.3929730 0.3929730 :EIG00031: 0.4215245 0.4578632 0.5928988 0.5928988 0.6904051 :EIG00036: 0.7949526 0.7979375 0.8614667 0.8614667 0.8681823 :EIG00041: 1.1342567 1.1479598 1.1563830 1.3375153 1.3375153 :EIG00046: 1.3709009 1.4051865 1.4333023 1.4333023 1.4610103 :EIG00051: 1.5469035 1.5469035 1.6407496 1.6982906 1.7049345 :EIG00056: 1.7049345 1.7084352 1.7309175 1.7629847 1.8659043 :EIG00061: 1.9279838 1.9279838 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157032 0.212341 2.00000000 :BAN00023: 23 0.183129 0.227243 2.00000000 :BAN00024: 24 0.211018 0.294828 2.00000000 :BAN00025: 25 0.240928 0.294828 2.00000000 :BAN00026: 26 0.244552 0.327879 2.00000000 :BAN00027: 27 0.269496 0.332845 2.00000000 :BAN00028: 28 0.277921 0.377665 1.96818752 :BAN00029: 29 0.320339 0.403123 1.87317530 :BAN00030: 30 0.321367 0.416408 1.81630067 :BAN00031: 31 0.352281 0.474135 0.21998906 :BAN00032: 32 0.352827 0.487123 0.12234745 :BAN00033: 33 0.425828 0.592899 0.00000000 :BAN00034: 34 0.425909 0.592899 0.00000000 :BAN00035: 35 0.679690 0.858016 0.00000000 :BAN00036: 36 0.681001 0.877867 0.00000000 :BAN00037: 37 0.700886 0.915693 0.00000000 Energy to separate low and high energystates: -0.04343 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87072 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46402 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4485 6.5171 6.2627 0.0328 2.1650 4.3521 0.0000 1.3527 1.2000 1.2982 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: 0.0795 -0.4414 6.0617 -3.4804 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3690 0.1306 0.4553 0.1844 6.2036 0.3062 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.099660 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7582 9.9765 0.0152 0.6061 1.1521 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1519 -0.3973 0.0143 -0.4431 9.9223 -2.2571 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1254 0.1515 1.7438 0.1795 0.0542 0.2643 0.0150 0.2971 :VZZ002: EFG INSIDE SPHERE 2 = -8.427354 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946603438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412822234 Ry :2S 001: 2S -59.336696195 Ry :2PP001: 2P* -51.038864320 Ry :2P 001: 2P -50.121446744 Ry :3S 001: 3S -6.009583181 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 840.551 0.000 0.000 -840.551 :1S 002: 1S -2322.268710749 Ry :2S 002: 2S -355.325089384 Ry :2PP002: 2P* -332.850207182 Ry :2P 002: 2P -312.675275821 Ry :3S 002: 3S -70.069582848 Ry :3PP002: 3P* -60.831714088 Ry :3P 002: 3P -57.071414465 Ry :3DD002: 3D* -40.783254478 Ry :3D 002: 3D -39.996975243 Ry :4S 002: 4S -11.269122023 Ry :4PP002: 4P* -8.095361771 Ry :4P 002: 4P -7.381926260 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826103 0.000000 14883.065212 14888.891316 :RTO002: 2 114.764506 0.000000 226135.387148 226250.151654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4000596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0272920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3972088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034539 :DIS : CHARGE DISTANCE ( 0.0068519 for atom 1 spin 1) 0.0051529 :BIG check (qbig,qrms,qtot) 0.228D-02 0.384D-02 0.515D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37492 DISTAN 0.0003566 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0012591 :REDuction and DMIX in Broyd: 1.0897 0.2000 :INFO : Dynamic rescale 0.553D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9683 Expected 0.0928 Next 0.0749 All 0.9674 :INFO : Bounds 0.595D-01 0.200D+00 0.134D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 5.526 RED 0.968 PRED 0.093 NEXT 0.075 :INFO : DMIXM and Projections 0.595D-01 0.749D-01 :DIRP : |BROYD|= 0.845D-03 |PRATT|= 0.730D-03 ANGLE= 97.8 DEGREES :DIRB : |BROYD|= 0.340D-02 |PRATT|= 0.450D-02 ANGLE= 91.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3972118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.102 0.000 0.000 -50.102 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 -50.102 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 -50.102000000 partial forces ------- FeTe.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40906E+00 :EFG001: EFG = -0.25131 *10**21 V / m**2 V20 TOT/SRF= -0.21764 0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12565 0.00000 0.00000 0.12565 0.00000 0.00000 0.00000 0.12565 0.00000 0.00000 0.12565 0.00000 0.00000 0.00000 -0.25131 0.00000 0.00000 -0.25131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10581E+00 :EFG002: EFG = -8.48407 *10**21 V / m**2 V20 TOT/SRF= -7.34742 0.01371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24204 0.00000 0.00000 4.24204 0.00000 0.00000 0.00000 4.24204 0.00000 0.00000 4.24204 0.00000 0.00000 0.00000 -8.48407 0.00000 0.00000 -8.48407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 788.771 0.000 0.000 788.771 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393750E-03 :DEN : DENSITY INTEGRALS = -12809.305726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48537 0.63995 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21842 -0.48537 -0.73306 v5,v5c,v5x 0.12845 0.63995 -0.51149 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01045 0.71178 -0.70133 v5,v5c,v5x 0.01045 0.71178 -0.70133 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5213647 -3.5213647 -3.5141066 -3.5141066 -3.5129803 :EIG00006: -3.5113717 -2.2587671 -2.2587426 -2.2575390 -2.2574504 :EIG00011: -2.2572691 -2.2572691 -2.2570262 -2.2570262 -2.2559229 :EIG00016: -2.2558811 -0.4894336 -0.3865541 0.0065851 0.1558978 :EIG00021: 0.1913195 0.1913195 0.2104486 0.2788457 0.2788457 :EIG00026: 0.2902592 0.3224293 0.3777680 0.3930301 0.3930301 :EIG00031: 0.4216436 0.4578419 0.5929030 0.5929030 0.6904256 :EIG00036: 0.7949871 0.7979545 0.8614939 0.8614939 0.8681927 :EIG00041: 1.1342674 1.1479598 1.1563772 1.3375533 1.3375533 :EIG00046: 1.3708620 1.4051650 1.4332761 1.4332761 1.4610230 :EIG00051: 1.5468985 1.5468985 1.6407442 1.6982758 1.7049317 :EIG00056: 1.7049317 1.7084685 1.7309253 1.7630082 1.8659188 :EIG00061: 1.9279959 1.9279959 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157061 0.212361 2.00000000 :BAN00023: 23 0.183159 0.227356 2.00000000 :BAN00024: 24 0.211032 0.294890 2.00000000 :BAN00025: 25 0.240934 0.294890 2.00000000 :BAN00026: 26 0.244647 0.327971 2.00000000 :BAN00027: 27 0.269598 0.332890 2.00000000 :BAN00028: 28 0.278014 0.377777 1.96832478 :BAN00029: 29 0.320446 0.403125 1.87281508 :BAN00030: 30 0.321476 0.416461 1.81619796 :BAN00031: 31 0.352379 0.474170 0.22021815 :BAN00032: 32 0.352925 0.487149 0.12244402 :BAN00033: 33 0.425906 0.592903 0.00000000 :BAN00034: 34 0.425986 0.592903 0.00000000 :BAN00035: 35 0.679704 0.858017 0.00000000 :BAN00036: 36 0.681014 0.877873 0.00000000 :BAN00037: 37 0.700909 0.915726 0.00000000 Energy to separate low and high energystates: -0.04341 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87082 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2620 0.0328 2.1650 4.3520 0.0000 1.3526 1.1998 1.2981 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: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1307 0.4553 0.1845 6.2030 0.3063 0.0265 0.2276 :VZZ001: EFG INSIDE SPHERE 1 = -0.102476 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1524 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.422807 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.945317877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412879947 Ry :2S 001: 2S -59.336660034 Ry :2PP001: 2P* -51.038840104 Ry :2P 001: 2P -50.121421478 Ry :3S 001: 3S -6.009481092 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.709 0.000 0.000 -839.709 :1S 002: 1S -2322.268924599 Ry :2S 002: 2S -355.325271124 Ry :2PP002: 2P* -332.850395545 Ry :2P 002: 2P -312.675462216 Ry :3S 002: 3S -70.069710661 Ry :3PP002: 3P* -60.831844120 Ry :3P 002: 3P -57.071542449 Ry :3DD002: 3D* -40.783388487 Ry :3D 002: 3D -39.997108496 Ry :4S 002: 4S -11.269205227 Ry :4PP002: 4P* -8.095443003 Ry :4P 002: 4P -7.382005762 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825224 0.000000 14883.067223 14888.892447 :RTO002: 2 114.765820 0.000000 226135.393423 226250.159243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3972118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038374 :DIS : CHARGE DISTANCE ( 0.0073690 for atom 1 spin 1) 0.0056032 :BIG check (qbig,qrms,qtot) 0.246D-02 0.415D-02 0.560D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37501 DISTAN 0.0003935 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013520 :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.549D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0886 Expected 0.0749 Next 0.0710 All 1.0745 :INFO : Bounds 0.554D-01 0.200D+00 0.141D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 5.490 RED 1.089 PRED 0.075 NEXT 0.071 :INFO : DMIXM and Projections 0.554D-01 0.710D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.745D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.450D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3972101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.938 0.000 0.000 -50.938 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 -50.938 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 -50.938000000 partial forces ------- FeTe.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40905E+00 :EFG001: EFG = -0.24952 *10**21 V / m**2 V20 TOT/SRF= -0.21609 0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12476 0.00000 0.00000 0.12476 0.00000 0.00000 0.00000 0.12476 0.00000 0.00000 0.12476 0.00000 0.00000 0.00000 -0.24952 0.00000 0.00000 -0.24952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10581E+00 :EFG002: EFG = -8.48525 *10**21 V / m**2 V20 TOT/SRF= -7.34844 0.01371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.24262 0.00000 0.00000 4.24262 0.00000 0.00000 0.00000 4.24262 0.00000 0.00000 4.24262 0.00000 0.00000 0.00000 -8.48525 0.00000 0.00000 -8.48525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 788.831 0.000 0.000 788.831 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393907E-03 :DEN : DENSITY INTEGRALS = -12809.306578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48537 0.63996 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21843 -0.48537 -0.73306 v5,v5c,v5x 0.12846 0.63996 -0.51150 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01045 0.71178 -0.70133 v5,v5c,v5x 0.01045 0.71178 -0.70133 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5213618 -3.5213618 -3.5141036 -3.5141036 -3.5129767 :EIG00006: -3.5113681 -2.2587658 -2.2587413 -2.2575378 -2.2574491 :EIG00011: -2.2572678 -2.2572678 -2.2570249 -2.2570249 -2.2559215 :EIG00016: -2.2558797 -0.4894343 -0.3865550 0.0065855 0.1558974 :EIG00021: 0.1913197 0.1913197 0.2104490 0.2788459 0.2788459 :EIG00026: 0.2902617 0.3224315 0.3777696 0.3930311 0.3930311 :EIG00031: 0.4216455 0.4578446 0.5929046 0.5929046 0.6904251 :EIG00036: 0.7949879 0.7979558 0.8614938 0.8614938 0.8681930 :EIG00041: 1.1342692 1.1479615 1.1563792 1.3375518 1.3375518 :EIG00046: 1.3708637 1.4051663 1.4332779 1.4332779 1.4610210 :EIG00051: 1.5469000 1.5469000 1.6407487 1.6982778 1.7049325 :EIG00056: 1.7049325 1.7084680 1.7309263 1.7630097 1.8659193 :EIG00061: 1.9279963 1.9279963 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157061 0.212362 2.00000000 :BAN00023: 23 0.183159 0.227356 2.00000000 :BAN00024: 24 0.211033 0.294890 2.00000000 :BAN00025: 25 0.240934 0.294890 2.00000000 :BAN00026: 26 0.244649 0.327973 2.00000000 :BAN00027: 27 0.269598 0.332892 2.00000000 :BAN00028: 28 0.278014 0.377779 1.96832431 :BAN00029: 29 0.320447 0.403127 1.87281488 :BAN00030: 30 0.321477 0.416461 1.81620057 :BAN00031: 31 0.352381 0.474172 0.22021386 :BAN00032: 32 0.352927 0.487151 0.12244639 :BAN00033: 33 0.425908 0.592905 0.00000000 :BAN00034: 34 0.425989 0.592905 0.00000000 :BAN00035: 35 0.679707 0.858018 0.00000000 :BAN00036: 36 0.681016 0.877874 0.00000000 :BAN00037: 37 0.700910 0.915726 0.00000000 Energy to separate low and high energystates: -0.04341 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87082 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2620 0.0328 2.1650 4.3521 0.0000 1.3526 1.1998 1.2981 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: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1307 0.4553 0.1845 6.2030 0.3063 0.0265 0.2276 :VZZ001: EFG INSIDE SPHERE 1 = -0.102302 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1524 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1519 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.422470 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.945238297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412871887 Ry :2S 001: 2S -59.336654361 Ry :2PP001: 2P* -51.038834060 Ry :2P 001: 2P -50.121415465 Ry :3S 001: 3S -6.009477611 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 839.703 0.000 0.000 -839.703 :1S 002: 1S -2322.268904833 Ry :2S 002: 2S -355.325256030 Ry :2PP002: 2P* -332.850379458 Ry :2P 002: 2P -312.675446422 Ry :3S 002: 3S -70.069703618 Ry :3PP002: 3P* -60.831836752 Ry :3P 002: 3P -57.071535366 Ry :3DD002: 3D* -40.783380519 Ry :3D 002: 3D -39.997100637 Ry :4S 002: 4S -11.269203156 Ry :4PP002: 4P* -8.095441076 Ry :4P 002: 4P -7.382003977 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825257 0.000000 14883.067134 14888.892391 :RTO002: 2 114.765981 0.000000 226135.392655 226250.158637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3972101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2778471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038456 :DIS : CHARGE DISTANCE ( 0.0073933 for atom 1 spin 1) 0.0056195 :BIG check (qbig,qrms,qtot) 0.246D-02 0.417D-02 0.562D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37502 DISTAN 0.0003945 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013558 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0027 Expected 0.0710 Next 0.0594 All 1.0028 :INFO : Bounds 0.552D-01 0.200D+00 0.168D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 5.455 RED 1.003 PRED 0.071 NEXT 0.059 :INFO : DMIXM and Projections 0.552D-01 0.594D-01 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.740D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.450D-02 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3972610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.872 0.000 0.000 -50.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.872 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.872000000 partial forces ------- FeTe.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40909E+00 :EFG001: EFG = -0.26865 *10**21 V / m**2 V20 TOT/SRF= -0.23266 0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 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 -0.26865 0.00000 0.00000 -0.26865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10582E+00 :EFG002: EFG = -8.46904 *10**21 V / m**2 V20 TOT/SRF= -7.33440 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23452 0.00000 0.00000 4.23452 0.00000 0.00000 0.00000 4.23452 0.00000 0.00000 4.23452 0.00000 0.00000 0.00000 -8.46904 0.00000 0.00000 -8.46904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.998 0.000 0.000 789.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392499E-03 :DEN : DENSITY INTEGRALS = -12809.297939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48535 0.63987 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21841 -0.48535 -0.73306 v5,v5c,v5x 0.12841 0.63987 -0.51146 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01047 0.71178 -0.70131 v5,v5c,v5x 0.01047 0.71178 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214117 -3.5214117 -3.5141541 -3.5141541 -3.5130278 :EIG00006: -3.5114194 -2.2587709 -2.2587464 -2.2575425 -2.2574538 :EIG00011: -2.2572739 -2.2572739 -2.2570310 -2.2570310 -2.2559286 :EIG00016: -2.2558868 -0.4894281 -0.3865470 0.0065806 0.1558859 :EIG00021: 0.1913048 0.1913048 0.2104235 0.2788354 0.2788354 :EIG00026: 0.2902258 0.3223946 0.3777325 0.3930112 0.3930112 :EIG00031: 0.4216039 0.4578243 0.5928885 0.5928885 0.6904247 :EIG00036: 0.7949717 0.7979416 0.8614916 0.8614916 0.8681896 :EIG00041: 1.1342503 1.1479475 1.1563634 1.3375601 1.3375601 :EIG00046: 1.3708562 1.4051589 1.4332667 1.4332667 1.4610377 :EIG00051: 1.5468865 1.5468865 1.6407053 1.6982624 1.7049265 :EIG00056: 1.7049265 1.7084669 1.7309161 1.7629891 1.8659128 :EIG00061: 1.9279926 1.9279926 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157054 0.212343 2.00000000 :BAN00023: 23 0.183151 0.227331 2.00000000 :BAN00024: 24 0.211016 0.294875 2.00000000 :BAN00025: 25 0.240928 0.294875 2.00000000 :BAN00026: 26 0.244620 0.327937 2.00000000 :BAN00027: 27 0.269580 0.332860 2.00000000 :BAN00028: 28 0.277992 0.377742 1.96830045 :BAN00029: 29 0.320414 0.403107 1.87289717 :BAN00030: 30 0.321445 0.416452 1.81619387 :BAN00031: 31 0.352345 0.474148 0.22020529 :BAN00032: 32 0.352891 0.487129 0.12240322 :BAN00033: 33 0.425868 0.592888 0.00000000 :BAN00034: 34 0.425949 0.592888 0.00000000 :BAN00035: 35 0.679682 0.858003 0.00000000 :BAN00036: 36 0.680991 0.877860 0.00000000 :BAN00037: 37 0.700893 0.915719 0.00000000 Energy to separate low and high energystates: -0.04342 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87079 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2622 0.0328 2.1650 4.3520 0.0000 1.3527 1.1998 1.2981 2.4116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1845 6.2032 0.3063 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.102762 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1523 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1070 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.426479 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946381554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.412983777 Ry :2S 001: 2S -59.336734089 Ry :2PP001: 2P* -51.038918482 Ry :2P 001: 2P -50.121499495 Ry :3S 001: 3S -6.009531099 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 841.040 0.000 0.000 -841.040 :1S 002: 1S -2322.269088279 Ry :2S 002: 2S -355.325394103 Ry :2PP002: 2P* -332.850527195 Ry :2P 002: 2P -312.675591308 Ry :3S 002: 3S -70.069763385 Ry :3PP002: 3P* -60.831899680 Ry :3P 002: 3P -57.071595551 Ry :3DD002: 3D* -40.783449280 Ry :3D 002: 3D -39.997168349 Ry :4S 002: 4S -11.269215768 Ry :4PP002: 4P* -8.095452355 Ry :4P 002: 4P -7.382013916 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825070 0.000000 14883.068129 14888.893198 :RTO002: 2 114.764430 0.000000 226135.399992 226250.164421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3972610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036954 :DIS : CHARGE DISTANCE ( 0.0070701 for atom 1 spin 1) 0.0053827 :BIG check (qbig,qrms,qtot) 0.236D-02 0.399D-02 0.538D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37492 DISTAN 0.0003797 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013015 :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9612 Expected 0.0594 Next 0.0596 All 0.9600 :INFO : Bounds 0.575D-01 0.200D+00 0.168D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 5.418 RED 0.961 PRED 0.059 NEXT 0.060 :INFO : DMIXM and Projections 0.575D-01 0.596D-01 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.736D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.497D-03 |PRATT|= 0.450D-02 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3973100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.042 0.000 0.000 -51.042 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.042 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.042000000 partial forces ------- FeTe.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40909E+00 :EFG001: EFG = -0.27291 *10**21 V / m**2 V20 TOT/SRF= -0.23635 0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13646 0.00000 0.00000 0.13646 0.00000 0.00000 0.00000 0.13646 0.00000 0.00000 0.13646 0.00000 0.00000 0.00000 -0.27291 0.00000 0.00000 -0.27291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10582E+00 :EFG002: EFG = -8.46401 *10**21 V / m**2 V20 TOT/SRF= -7.33004 0.01372 V22 TOT/SRF= 0.00000 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 -8.46401 0.00000 0.00000 -8.46401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.211 0.000 0.000 792.211 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392183E-03 :DEN : DENSITY INTEGRALS = -12809.295883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48536 0.63987 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21842 -0.48536 -0.73306 v5,v5c,v5x 0.12841 0.63987 -0.51146 :VZERY:v0,v0c,v0x -0.68514 0.00000 -0.68514 v5,v5c,v5x -0.68514 0.00000 -0.68514 :VZERX:v0,v0c,v0x 0.01047 0.71179 -0.70131 v5,v5c,v5x 0.01047 0.71179 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214117 -3.5214117 -3.5141541 -3.5141541 -3.5130266 :EIG00006: -3.5114181 -2.2587789 -2.2587544 -2.2575503 -2.2574617 :EIG00011: -2.2572823 -2.2572823 -2.2570394 -2.2570394 -2.2559372 :EIG00016: -2.2558954 -0.4894303 -0.3865502 0.0065824 0.1558858 :EIG00021: 0.1913040 0.1913040 0.2104234 0.2788341 0.2788341 :EIG00026: 0.2902266 0.3223947 0.3777324 0.3930120 0.3930120 :EIG00031: 0.4216041 0.4578263 0.5928884 0.5928884 0.6904216 :EIG00036: 0.7949688 0.7979429 0.8614933 0.8614933 0.8681890 :EIG00041: 1.1342504 1.1479502 1.1563662 1.3375604 1.3375604 :EIG00046: 1.3708587 1.4051604 1.4332676 1.4332676 1.4610367 :EIG00051: 1.5468870 1.5468870 1.6407018 1.6982635 1.7049271 :EIG00056: 1.7049271 1.7084649 1.7309172 1.7629841 1.8659128 :EIG00061: 1.9279958 1.9279958 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157055 0.212344 2.00000000 :BAN00023: 23 0.183150 0.227331 2.00000000 :BAN00024: 24 0.211017 0.294874 2.00000000 :BAN00025: 25 0.240927 0.294874 2.00000000 :BAN00026: 26 0.244620 0.327937 2.00000000 :BAN00027: 27 0.269580 0.332861 2.00000000 :BAN00028: 28 0.277993 0.377742 1.96829860 :BAN00029: 29 0.320414 0.403108 1.87290498 :BAN00030: 30 0.321445 0.416452 1.81619361 :BAN00031: 31 0.352346 0.474149 0.22020054 :BAN00032: 32 0.352892 0.487130 0.12240226 :BAN00033: 33 0.425869 0.592888 0.00000000 :BAN00034: 34 0.425950 0.592888 0.00000000 :BAN00035: 35 0.679682 0.858003 0.00000000 :BAN00036: 36 0.680991 0.877860 0.00000000 :BAN00037: 37 0.700895 0.915719 0.00000000 Energy to separate low and high energystates: -0.04342 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87079 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2622 0.0328 2.1650 4.3520 0.0000 1.3527 1.1998 1.2981 2.4116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1845 6.2032 0.3063 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.102355 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1523 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.426382 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946553594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413008974 Ry :2S 001: 2S -59.336737524 Ry :2PP001: 2P* -51.038924513 Ry :2P 001: 2P -50.121505305 Ry :3S 001: 3S -6.009530302 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.785 0.000 0.000 -842.785 :1S 002: 1S -2322.269133363 Ry :2S 002: 2S -355.325429947 Ry :2PP002: 2P* -332.850564980 Ry :2P 002: 2P -312.675628519 Ry :3S 002: 3S -70.069783775 Ry :3PP002: 3P* -60.831920691 Ry :3P 002: 3P -57.071616022 Ry :3DD002: 3D* -40.783471421 Ry :3D 002: 3D -39.997190283 Ry :4S 002: 4S -11.269226217 Ry :4PP002: 4P* -8.095462399 Ry :4P 002: 4P -7.382023593 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825066 0.000000 14883.068384 14888.893450 :RTO002: 2 114.764762 0.000000 226135.401491 226250.166253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2692066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3973100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036939 :DIS : CHARGE DISTANCE ( 0.0070810 for atom 1 spin 1) 0.0053874 :BIG check (qbig,qrms,qtot) 0.236D-02 0.399D-02 0.539D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37489 DISTAN 0.0003803 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013046 :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 1.0021 Expected 0.0596 Next 0.0566 All 1.0023 :INFO : Bounds 0.574D-01 0.200D+00 0.177D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 5.385 RED 1.002 PRED 0.060 NEXT 0.057 :INFO : DMIXM and Projections 0.574D-01 0.566D-01 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.732D-03 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.450D-02 ANGLE= 109.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3974079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.574 0.000 0.000 -50.574 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.574 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.574000000 partial forces ------- FeTe.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40908E+00 :EFG001: EFG = -0.27906 *10**21 V / m**2 V20 TOT/SRF= -0.24168 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.13953 0.00000 0.00000 0.13953 0.00000 0.00000 0.00000 0.13953 0.00000 0.00000 0.13953 0.00000 0.00000 0.00000 -0.27906 0.00000 0.00000 -0.27906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10582E+00 :EFG002: EFG = -8.45649 *10**21 V / m**2 V20 TOT/SRF= -7.32354 0.01373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22825 0.00000 0.00000 4.22825 0.00000 0.00000 0.00000 4.22825 0.00000 0.00000 4.22825 0.00000 0.00000 0.00000 -8.45649 0.00000 0.00000 -8.45649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.607 0.000 0.000 796.607 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391671E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391671E-03 :DEN : DENSITY INTEGRALS = -12809.293489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48538 0.63989 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21845 -0.48538 -0.73307 v5,v5c,v5x 0.12843 0.63989 -0.51145 :VZERY:v0,v0c,v0x -0.68515 0.00000 -0.68515 v5,v5c,v5x -0.68515 0.00000 -0.68515 :VZERX:v0,v0c,v0x 0.01048 0.71179 -0.70131 v5,v5c,v5x 0.01048 0.71179 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5214012 -3.5214012 -3.5141434 -3.5141434 -3.5130135 :EIG00006: -3.5114049 -2.2587941 -2.2587696 -2.2575654 -2.2574766 :EIG00011: -2.2572981 -2.2572981 -2.2570552 -2.2570552 -2.2559531 :EIG00016: -2.2559113 -0.4894357 -0.3865580 0.0065868 0.1558885 :EIG00021: 0.1913058 0.1913058 0.2104287 0.2788338 0.2788338 :EIG00026: 0.2902351 0.3224019 0.3777403 0.3930181 0.3930181 :EIG00031: 0.4216134 0.4578335 0.5928914 0.5928914 0.6904149 :EIG00036: 0.7949658 0.7979481 0.8614969 0.8614969 0.8681879 :EIG00041: 1.1342538 1.1479578 1.1563740 1.3375597 1.3375597 :EIG00046: 1.3708651 1.4051651 1.4332712 1.4332712 1.4610323 :EIG00051: 1.5468903 1.5468903 1.6406998 1.6982677 1.7049292 :EIG00056: 1.7049292 1.7084608 1.7309219 1.7629761 1.8659137 :EIG00061: 1.9280034 1.9280034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157058 0.212350 2.00000000 :BAN00023: 23 0.183150 0.227337 2.00000000 :BAN00024: 24 0.211021 0.294875 2.00000000 :BAN00025: 25 0.240926 0.294875 2.00000000 :BAN00026: 26 0.244627 0.327945 2.00000000 :BAN00027: 27 0.269584 0.332870 2.00000000 :BAN00028: 28 0.277998 0.377750 1.96830103 :BAN00029: 29 0.320422 0.403115 1.87290137 :BAN00030: 30 0.321452 0.416455 1.81619299 :BAN00031: 31 0.352355 0.474155 0.22019534 :BAN00032: 32 0.352900 0.487135 0.12240927 :BAN00033: 33 0.425880 0.592891 0.00000000 :BAN00034: 34 0.425960 0.592891 0.00000000 :BAN00035: 35 0.679685 0.858007 0.00000000 :BAN00036: 36 0.680995 0.877863 0.00000000 :BAN00037: 37 0.700902 0.915719 0.00000000 Energy to separate low and high energystates: -0.04341 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87079 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2622 0.0328 2.1650 4.3520 0.0000 1.3527 1.1998 1.2981 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: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1845 6.2032 0.3063 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.101484 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1523 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.425507 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946660079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413018951 Ry :2S 001: 2S -59.336716710 Ry :2PP001: 2P* -51.038907082 Ry :2P 001: 2P -50.121487594 Ry :3S 001: 3S -6.009517260 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.198 0.000 0.000 -846.198 :1S 002: 1S -2322.269197480 Ry :2S 002: 2S -355.325481712 Ry :2PP002: 2P* -332.850619318 Ry :2P 002: 2P -312.675682096 Ry :3S 002: 3S -70.069815405 Ry :3PP002: 3P* -60.831953128 Ry :3P 002: 3P -57.071647765 Ry :3DD002: 3D* -40.783505304 Ry :3D 002: 3D -39.997223899 Ry :4S 002: 4S -11.269245021 Ry :4PP002: 4P* -8.095480609 Ry :4P 002: 4P -7.382041279 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825099 0.000000 14883.068477 14888.893576 :RTO002: 2 114.765659 0.000000 226135.403427 226250.169085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2691611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3974079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2777060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037165 :DIS : CHARGE DISTANCE ( 0.0071633 for atom 1 spin 1) 0.0054399 :BIG check (qbig,qrms,qtot) 0.239D-02 0.404D-02 0.544D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37484 DISTAN 0.0003843 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013225 :REDuction and DMIX in Broyd: 1.0892 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 1.0122 Expected 0.0566 Next 0.0554 All 1.0137 :INFO : Bounds 0.566D-01 0.200D+00 0.181D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 5.356 RED 1.012 PRED 0.057 NEXT 0.055 :INFO : DMIXM and Projections 0.566D-01 0.554D-01 :DIRP : |BROYD|= 0.740D-04 |PRATT|= 0.725D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.450D-02 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3974189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2776985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.591 0.000 0.000 -49.591 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 -49.591 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 -49.591000000 partial forces ------- FeTe.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40908E+00 :EFG001: EFG = -0.28057 *10**21 V / m**2 V20 TOT/SRF= -0.24298 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14028 0.00000 0.00000 0.14028 0.00000 0.00000 0.00000 0.14028 0.00000 0.00000 0.14028 0.00000 0.00000 0.00000 -0.28057 0.00000 0.00000 -0.28057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10582E+00 :EFG002: EFG = -8.45528 *10**21 V / m**2 V20 TOT/SRF= -7.32249 0.01373 V22 TOT/SRF= 0.00000 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 796.668 0.000 0.000 796.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391517E-03 :DEN : DENSITY INTEGRALS = -12809.294133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48538 0.63988 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21845 -0.48538 -0.73307 v5,v5c,v5x 0.12843 0.63988 -0.51145 :VZERY:v0,v0c,v0x -0.68515 0.00000 -0.68515 v5,v5c,v5x -0.68515 0.00000 -0.68515 :VZERX:v0,v0c,v0x 0.01048 0.71179 -0.70131 v5,v5c,v5x 0.01048 0.71179 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5213953 -3.5213953 -3.5141375 -3.5141375 -3.5130060 :EIG00006: -3.5113974 -2.2587928 -2.2587683 -2.2575640 -2.2574753 :EIG00011: -2.2572968 -2.2572968 -2.2570539 -2.2570539 -2.2559519 :EIG00016: -2.2559101 -0.4894349 -0.3865572 0.0065880 0.1558923 :EIG00021: 0.1913100 0.1913100 0.2104337 0.2788368 0.2788368 :EIG00026: 0.2902398 0.3224074 0.3777457 0.3930222 0.3930222 :EIG00031: 0.4216190 0.4578334 0.5928935 0.5928935 0.6904159 :EIG00036: 0.7949674 0.7979499 0.8614982 0.8614982 0.8681890 :EIG00041: 1.1342547 1.1479583 1.1563745 1.3375616 1.3375616 :EIG00046: 1.3708649 1.4051656 1.4332712 1.4332712 1.4610339 :EIG00051: 1.5468909 1.5468909 1.6406977 1.6982679 1.7049296 :EIG00056: 1.7049296 1.7084626 1.7309233 1.7629754 1.8659146 :EIG00061: 1.9280051 1.9280051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157060 0.212352 2.00000000 :BAN00023: 23 0.183153 0.227342 2.00000000 :BAN00024: 24 0.211023 0.294879 2.00000000 :BAN00025: 25 0.240927 0.294879 2.00000000 :BAN00026: 26 0.244632 0.327950 2.00000000 :BAN00027: 27 0.269589 0.332873 2.00000000 :BAN00028: 28 0.278003 0.377755 1.96830616 :BAN00029: 29 0.320427 0.403116 1.87289344 :BAN00030: 30 0.321458 0.416458 1.81618819 :BAN00031: 31 0.352361 0.474158 0.22019858 :BAN00032: 32 0.352906 0.487138 0.12241363 :BAN00033: 33 0.425885 0.592893 0.00000000 :BAN00034: 34 0.425965 0.592893 0.00000000 :BAN00035: 35 0.679687 0.858008 0.00000000 :BAN00036: 36 0.680996 0.877864 0.00000000 :BAN00037: 37 0.700903 0.915720 0.00000000 Energy to separate low and high energystates: -0.04341 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87080 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46408 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2621 0.0328 2.1650 4.3520 0.0000 1.3527 1.1998 1.2981 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: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1845 6.2031 0.3063 0.0265 0.2275 :VZZ001: EFG INSIDE SPHERE 1 = -0.100953 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7585 9.9765 0.0152 0.6062 1.1524 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.425404 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946466205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413010176 Ry :2S 001: 2S -59.336705953 Ry :2PP001: 2P* -51.038896505 Ry :2P 001: 2P -50.121477005 Ry :3S 001: 3S -6.009510538 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.273 0.000 0.000 -846.273 :1S 002: 1S -2322.269194172 Ry :2S 002: 2S -355.325478095 Ry :2PP002: 2P* -332.850615757 Ry :2P 002: 2P -312.675678518 Ry :3S 002: 3S -70.069811853 Ry :3PP002: 3P* -60.831949566 Ry :3P 002: 3P -57.071644234 Ry :3DD002: 3D* -40.783501709 Ry :3D 002: 3D -39.997220311 Ry :4S 002: 4S -11.269243264 Ry :4PP002: 4P* -8.095478952 Ry :4P 002: 4P -7.382039705 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825080 0.000000 14883.068409 14888.893489 :RTO002: 2 114.765606 0.000000 226135.403283 226250.168889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2691272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3974189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2776985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037282 :DIS : CHARGE DISTANCE ( 0.0071932 for atom 1 spin 1) 0.0054607 :BIG check (qbig,qrms,qtot) 0.240D-02 0.405D-02 0.546D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37483 DISTAN 0.0003856 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013289 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.533D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0040 Expected 0.0554 Next 0.0550 All 1.0047 :INFO : Bounds 0.564D-01 0.200D+00 0.182D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 5.327 RED 1.004 PRED 0.055 NEXT 0.055 :INFO : DMIXM and Projections 0.564D-01 0.550D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.720D-03 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.450D-02 ANGLE= 102.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3974303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2776870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.605 0.000 0.000 -49.605 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.605 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.605000000 partial forces ------- FeTe.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40909E+00 :EFG001: EFG = -0.28313 *10**21 V / m**2 V20 TOT/SRF= -0.24520 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14156 0.00000 0.00000 0.14156 0.00000 0.00000 0.00000 0.14156 0.00000 0.00000 0.14156 0.00000 0.00000 0.00000 -0.28313 0.00000 0.00000 -0.28313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10582E+00 :EFG002: EFG = -8.45316 *10**21 V / m**2 V20 TOT/SRF= -7.32065 0.01373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22658 0.00000 0.00000 4.22658 0.00000 0.00000 0.00000 4.22658 0.00000 0.00000 4.22658 0.00000 0.00000 0.00000 -8.45316 0.00000 0.00000 -8.45316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.157 0.000 0.000 796.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391248E-03 :DEN : DENSITY INTEGRALS = -12809.295805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48538 0.63987 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21845 -0.48538 -0.73307 v5,v5c,v5x 0.12842 0.63987 -0.51145 :VZERY:v0,v0c,v0x -0.68515 0.00000 -0.68515 v5,v5c,v5x -0.68515 0.00000 -0.68515 :VZERX:v0,v0c,v0x 0.01048 0.71179 -0.70131 v5,v5c,v5x 0.01048 0.71179 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5175 E(BOTTOM)= -3.540 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5213873 -3.5213873 -3.5141295 -3.5141295 -3.5129937 :EIG00006: -3.5113851 -2.2587867 -2.2587622 -2.2575579 -2.2574692 :EIG00011: -2.2572908 -2.2572908 -2.2570479 -2.2570479 -2.2559459 :EIG00016: -2.2559041 -0.4894321 -0.3865541 0.0065899 0.1558983 :EIG00021: 0.1913180 0.1913180 0.2104415 0.2788425 0.2788425 :EIG00026: 0.2902476 0.3224170 0.3777531 0.3930289 0.3930289 :EIG00031: 0.4216268 0.4578324 0.5928970 0.5928970 0.6904193 :EIG00036: 0.7949704 0.7979532 0.8615005 0.8615005 0.8681920 :EIG00041: 1.1342560 1.1479584 1.1563748 1.3375656 1.3375656 :EIG00046: 1.3708640 1.4051662 1.4332711 1.4332711 1.4610379 :EIG00051: 1.5468919 1.5468919 1.6406941 1.6982683 1.7049305 :EIG00056: 1.7049305 1.7084670 1.7309252 1.7629753 1.8659163 :EIG00061: 1.9280073 1.9280073 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.157063 0.212354 2.00000000 :BAN00023: 23 0.183157 0.227349 2.00000000 :BAN00024: 24 0.211026 0.294886 2.00000000 :BAN00025: 25 0.240930 0.294886 2.00000000 :BAN00026: 26 0.244640 0.327960 2.00000000 :BAN00027: 27 0.269597 0.332878 2.00000000 :BAN00028: 28 0.278012 0.377762 1.96831335 :BAN00029: 29 0.320437 0.403117 1.87288950 :BAN00030: 30 0.321466 0.416465 1.81617854 :BAN00031: 31 0.352371 0.474162 0.22019939 :BAN00032: 32 0.352916 0.487142 0.12241922 :BAN00033: 33 0.425892 0.592897 0.00000000 :BAN00034: 34 0.425972 0.592897 0.00000000 :BAN00035: 35 0.679688 0.858009 0.00000000 :BAN00036: 36 0.680998 0.877865 0.00000000 :BAN00037: 37 0.700906 0.915724 0.00000000 Energy to separate low and high energystates: -0.04341 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.87081 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46409 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4484 6.5170 6.2621 0.0328 2.1650 4.3520 0.0000 1.3526 1.1998 1.2981 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: 0.0795 -0.4414 6.0617 -3.4803 0.0590 -0.4582 0.0064 -0.7427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3689 0.1306 0.4553 0.1845 6.2031 0.3063 0.0265 0.2276 :VZZ001: EFG INSIDE SPHERE 1 = -0.099628 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.030015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7586 9.9765 0.0152 0.6062 1.1524 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1520 -0.3973 0.0143 -0.4431 9.9223 -2.2572 0.0002 -2.1071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1253 0.1515 1.7442 0.1795 0.0542 0.2644 0.0150 0.2972 :VZZ002: EFG INSIDE SPHERE 2 = -8.425434 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.946071785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413007362 Ry :2S 001: 2S -59.336696768 Ry :2PP001: 2P* -51.038888113 Ry :2P 001: 2P -50.121468547 Ry :3S 001: 3S -6.009500911 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.930 0.000 0.000 -845.930 :1S 002: 1S -2322.269171517 Ry :2S 002: 2S -355.325457719 Ry :2PP002: 2P* -332.850594884 Ry :2P 002: 2P -312.675657793 Ry :3S 002: 3S -70.069796630 Ry :3PP002: 3P* -60.831934116 Ry :3P 002: 3P -57.071629032 Ry :3DD002: 3D* -40.783485818 Ry :3D 002: 3D -39.997204503 Ry :4S 002: 4S -11.269235418 Ry :4PP002: 4P* -8.095471465 Ry :4P 002: 4P -7.382032521 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825032 0.000000 14883.068431 14888.893463 :RTO002: 2 114.765350 0.000000 226135.402476 226250.167826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2690748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0276862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3974303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2776870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037450 :DIS : CHARGE DISTANCE ( 0.0072341 for atom 1 spin 1) 0.0054896 :BIG check (qbig,qrms,qtot) 0.241D-02 0.407D-02 0.549D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37480 DISTAN 0.0003872 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0013371 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0053 Expected 0.0550 Next 0.2453 All 1.0062 :INFO : Bounds 0.560D-01 0.200D+00 0.408D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 5.741 RED 1.005 PRED 0.055 NEXT 0.245 :INFO : DMIXM and Projections 0.560D-01 0.245D+00 :DIRP : |BROYD|= 0.421D-02 |PRATT|= 0.775D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.202D-01 |PRATT|= 0.451D-02 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3979090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2772457 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.261684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.773 0.000 0.000 -49.773 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 -49.773 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 -49.773000000 partial forces ------- FeTe.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20018 *10**21 V / m**2 V20 TOT/SRF= -0.17336 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 0.10009 0.00000 0.00000 0.10009 0.00000 0.00000 0.00000 0.10009 0.00000 0.00000 0.10009 0.00000 0.00000 0.00000 -0.20018 0.00000 0.00000 -0.20018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10598E+00 :EFG002: EFG = -8.51882 *10**21 V / m**2 V20 TOT/SRF= -7.37752 0.01376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25941 0.00000 0.00000 4.25941 0.00000 0.00000 0.00000 4.25941 0.00000 0.00000 4.25941 0.00000 0.00000 0.00000 -8.51882 0.00000 0.00000 -8.51882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.469 0.000 0.000 804.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399040E-03 :DEN : DENSITY INTEGRALS = -12809.242000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48614 0.64053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21920 -0.48614 -0.73306 v5,v5c,v5x 0.12897 0.64053 -0.51156 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01047 0.71183 -0.70136 v5,v5c,v5x 0.01047 0.71183 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5226272 -3.5226272 -3.5153674 -3.5153674 -3.5142991 :EIG00006: -3.5126905 -2.2586595 -2.2586349 -2.2574312 -2.2573422 :EIG00011: -2.2571651 -2.2571651 -2.2569220 -2.2569220 -2.2558178 :EIG00016: -2.2557759 -0.4894509 -0.3865449 0.0064153 0.1551560 :EIG00021: 0.1905436 0.1905436 0.2093613 0.2783455 0.2783455 :EIG00026: 0.2893666 0.3213796 0.3765933 0.3923232 0.3923232 :EIG00031: 0.4204207 0.4578642 0.5926218 0.5926218 0.6902719 :EIG00036: 0.7946519 0.7976737 0.8612856 0.8612856 0.8680465 :EIG00041: 1.1341035 1.1478850 1.1562954 1.3373083 1.3373083 :EIG00046: 1.3710276 1.4051957 1.4333453 1.4333453 1.4609361 :EIG00051: 1.5468182 1.5468182 1.6408131 1.6982611 1.7049140 :EIG00056: 1.7049140 1.7081960 1.7307378 1.7629422 1.8657977 :EIG00061: 1.9278176 1.9278176 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156773 0.212022 2.00000000 :BAN00023: 23 0.182771 0.226297 2.00000000 :BAN00024: 24 0.210742 0.294181 2.00000000 :BAN00025: 25 0.240799 0.294181 2.00000000 :BAN00026: 26 0.243659 0.326881 2.00000000 :BAN00027: 27 0.268641 0.332242 2.00000000 :BAN00028: 28 0.277061 0.376603 1.96715671 :BAN00029: 29 0.319309 0.402938 1.87568135 :BAN00030: 30 0.320340 0.415869 1.81693785 :BAN00031: 31 0.351202 0.473650 0.21886987 :BAN00032: 32 0.351751 0.486704 0.12135421 :BAN00033: 33 0.424946 0.592622 0.00000000 :BAN00034: 34 0.425033 0.592622 0.00000000 :BAN00035: 35 0.679452 0.857895 0.00000000 :BAN00036: 36 0.680768 0.877728 0.00000000 :BAN00037: 37 0.700607 0.915437 0.00000000 Energy to separate low and high energystates: -0.04358 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86981 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5170 6.2691 0.0328 2.1649 4.3521 0.0000 1.3539 1.2011 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: 0.0796 -0.4414 6.0618 -3.4815 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1302 0.4552 0.1839 6.2099 0.3053 0.0265 0.2269 :VZZ001: EFG INSIDE SPHERE 1 = -0.135219 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2772 1.7553 9.9764 0.0152 0.6052 1.1501 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1515 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1257 0.1511 1.7409 0.1790 0.0541 0.2633 0.0150 0.2963 :VZZ002: EFG INSIDE SPHERE 2 = -8.469822 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.975126995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.0493478346 = 26.0511895124 sum_i Sigma_oo(i)*n(i)/2= 81.1471743075 *n/2= 81.0844359682 :EORB -0.74014436892 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413231809 Ry :2S 001: 2S -59.337706269 Ry :2PP001: 2P* -51.039800756 Ry :2P 001: 2P -50.122389547 Ry :3S 001: 3S -6.010796132 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 850.312 0.000 0.000 -850.312 :1S 002: 1S -2322.269379870 Ry :2S 002: 2S -355.325636527 Ry :2PP002: 2P* -332.850781128 Ry :2P 002: 2P -312.675841849 Ry :3S 002: 3S -70.069874423 Ry :3PP002: 3P* -60.832016526 Ry :3P 002: 3P -57.071705970 Ry :3DD002: 3D* -40.783578031 Ry :3D 002: 3D -39.997294940 Ry :4S 002: 4S -11.269140464 Ry :4PP002: 4P* -8.095369149 Ry :4P 002: 4P -7.381923852 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829826 0.000000 14883.060448 14888.890274 :RTO002: 2 114.759998 0.000000 226135.419898 226250.179896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3927890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2763683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3979090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2772457 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005447 :DIS : CHARGE DISTANCE ( 0.0020809 for atom 1 spin 1) 0.0013128 :BIG check (qbig,qrms,qtot) 0.694D-03 0.108D-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 7.37575 DISTAN 0.0001933 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004479 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.4251 Expected 0.2453 Next 0.9278 All 0.3406 :INFO : Bounds 0.112D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 5.584 RED 0.425 PRED 0.245 NEXT 0.928 :INFO : DMIXM and Projections 0.108D+00 0.928D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.724D-03 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.421D-02 |PRATT|= 0.295D-02 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3977446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2771921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.843 0.000 0.000 -45.843 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 -45.843 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 -45.843000000 partial forces ------- FeTe.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19933 *10**21 V / m**2 V20 TOT/SRF= -0.17262 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 0.09966 0.00000 0.00000 0.09966 0.00000 0.00000 0.00000 0.09966 0.00000 0.00000 0.09966 0.00000 0.00000 0.00000 -0.19933 0.00000 0.00000 -0.19933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10599E+00 :EFG002: EFG = -8.50053 *10**21 V / m**2 V20 TOT/SRF= -7.36168 0.01375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25027 0.00000 0.00000 4.25027 0.00000 0.00000 0.00000 4.25027 0.00000 0.00000 4.25027 0.00000 0.00000 0.00000 -8.50053 0.00000 0.00000 -8.50053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.381 0.000 0.000 795.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399103E-03 :DEN : DENSITY INTEGRALS = -12809.246854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48604 0.64038 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21910 -0.48604 -0.73306 v5,v5c,v5x 0.12885 0.64038 -0.51152 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01049 0.71182 -0.70133 v5,v5c,v5x 0.01049 0.71182 -0.70133 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5226692 -3.5226692 -3.5154104 -3.5154104 -3.5144093 :EIG00006: -3.5128011 -2.2585737 -2.2585491 -2.2573452 -2.2572563 :EIG00011: -2.2570800 -2.2570800 -2.2568369 -2.2568369 -2.2557337 :EIG00016: -2.2556919 -0.4894171 -0.3865033 0.0064150 0.1551739 :EIG00021: 0.1905342 0.1905342 0.2093634 0.2783452 0.2783452 :EIG00026: 0.2893044 0.3213176 0.3765824 0.3922969 0.3922969 :EIG00031: 0.4203965 0.4578344 0.5926049 0.5926049 0.6902992 :EIG00036: 0.7946544 0.7976492 0.8612949 0.8612949 0.8680474 :EIG00041: 1.1340752 1.1478605 1.1562690 1.3373326 1.3373326 :EIG00046: 1.3710169 1.4051858 1.4333330 1.4333330 1.4609758 :EIG00051: 1.5468065 1.5468065 1.6407541 1.6982397 1.7049072 :EIG00056: 1.7049072 1.7082171 1.7307290 1.7629327 1.8657979 :EIG00061: 1.9278083 1.9278083 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156777 0.212002 2.00000000 :BAN00023: 23 0.182771 0.226295 2.00000000 :BAN00024: 24 0.210724 0.294174 2.00000000 :BAN00025: 25 0.240805 0.294174 2.00000000 :BAN00026: 26 0.243629 0.326824 2.00000000 :BAN00027: 27 0.268640 0.332190 2.00000000 :BAN00028: 28 0.277038 0.376592 1.96717455 :BAN00029: 29 0.319274 0.402912 1.87548716 :BAN00030: 30 0.320317 0.415865 1.81695847 :BAN00031: 31 0.351149 0.473622 0.21906325 :BAN00032: 32 0.351699 0.486678 0.12131657 :BAN00033: 33 0.424890 0.592605 0.00000000 :BAN00034: 34 0.424976 0.592605 0.00000000 :BAN00035: 35 0.679417 0.857877 0.00000000 :BAN00036: 36 0.680732 0.877717 0.00000000 :BAN00037: 37 0.700590 0.915442 0.00000000 Energy to separate low and high energystates: -0.04358 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86979 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46389 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2661 0.0328 2.1649 4.3525 0.0000 1.3521 1.1967 1.3032 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0796 -0.4414 6.0618 -3.4816 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1301 0.4556 0.1837 6.2069 0.3051 0.0265 0.2267 :VZZ001: EFG INSIDE SPHERE 1 = -0.060505 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: 1.2771 1.7559 9.9765 0.0152 0.6054 1.1505 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: 1.1515 -0.3973 0.0144 -0.4429 9.9223 -2.2570 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1256 0.1510 1.7415 0.1789 0.0542 0.2630 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.483345 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.977337284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413566989 Ry :2S 001: 2S -59.337940520 Ry :2PP001: 2P* -51.040050080 Ry :2P 001: 2P -50.122637532 Ry :3S 001: 3S -6.010867982 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.767 0.000 0.000 -843.767 :1S 002: 1S -2322.269230076 Ry :2S 002: 2S -355.325488473 Ry :2PP002: 2P* -332.850632809 Ry :2P 002: 2P -312.675693626 Ry :3S 002: 3S -70.069734836 Ry :3PP002: 3P* -60.831876475 Ry :3P 002: 3P -57.071566692 Ry :3DD002: 3D* -40.783437081 Ry :3D 002: 3D -39.997154206 Ry :4S 002: 4S -11.269040011 Ry :4PP002: 4P* -8.095271582 Ry :4P 002: 4P -7.381828547 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829494 0.000000 14883.064072 14888.893566 :RTO002: 2 114.741567 0.000000 226135.416235 226250.157802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3969575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3977446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2771921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009428 :DIS : CHARGE DISTANCE ( 0.0040414 for atom 1 spin 1) 0.0024921 :BIG check (qbig,qrms,qtot) 0.135D-02 0.207D-02 0.249D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37559 DISTAN 0.0002099 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0008140 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.4970 Expected 0.9278 Next 0.5169 All 1.7815 :INFO : Bounds 0.605D-01 0.200D+00 0.193D+00 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 5.610 RED 1.497 PRED 0.928 NEXT 0.517 :INFO : DMIXM and Projections 0.605D-01 0.517D+00 :DIRP : |BROYD|= 0.506D-03 |PRATT|= 0.443D-03 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.295D-02 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3976514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2772646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.386 0.000 0.000 -48.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.386000000 partial forces ------- FeTe.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40876E+00 :EFG001: EFG = -0.20329 *10**21 V / m**2 V20 TOT/SRF= -0.17606 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 0.10165 0.00000 0.00000 0.10165 0.00000 0.00000 0.00000 0.10165 0.00000 0.00000 0.10165 0.00000 0.00000 0.00000 -0.20329 0.00000 0.00000 -0.20329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10598E+00 :EFG002: EFG = -8.51187 *10**21 V / m**2 V20 TOT/SRF= -7.37149 0.01375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25593 0.00000 0.00000 4.25593 0.00000 0.00000 0.00000 4.25593 0.00000 0.00000 4.25593 0.00000 0.00000 0.00000 -8.51187 0.00000 0.00000 -8.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.516 0.000 0.000 793.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398765E-03 :DEN : DENSITY INTEGRALS = -12809.233878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48597 0.64032 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21903 -0.48597 -0.73306 v5,v5c,v5x 0.12880 0.64032 -0.51152 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01049 0.71182 -0.70134 v5,v5c,v5x 0.01049 0.71182 -0.70134 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5226956 -3.5226956 -3.5154372 -3.5154372 -3.5144297 :EIG00006: -3.5128215 -2.2586268 -2.2586022 -2.2573984 -2.2573096 :EIG00011: -2.2571323 -2.2571323 -2.2568892 -2.2568892 -2.2557860 :EIG00016: -2.2557442 -0.4894237 -0.3865107 0.0064057 0.1551683 :EIG00021: 0.1905293 0.1905293 0.2093565 0.2783380 0.2783380 :EIG00026: 0.2892902 0.3213070 0.3765632 0.3922845 0.3922845 :EIG00031: 0.4203781 0.4578111 0.5925851 0.5925851 0.6902989 :EIG00036: 0.7946482 0.7976369 0.8612887 0.8612887 0.8680436 :EIG00041: 1.1340644 1.1478447 1.1562505 1.3373364 1.3373364 :EIG00046: 1.3709917 1.4051659 1.4333126 1.4333126 1.4609773 :EIG00051: 1.5467896 1.5467896 1.6407491 1.6982220 1.7048979 :EIG00056: 1.7048979 1.7082164 1.7307134 1.7629403 1.8657912 :EIG00061: 1.9277951 1.9277951 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156767 0.211984 2.00000000 :BAN00023: 23 0.182763 0.226287 2.00000000 :BAN00024: 24 0.210708 0.294168 2.00000000 :BAN00025: 25 0.240796 0.294168 2.00000000 :BAN00026: 26 0.243619 0.326813 2.00000000 :BAN00027: 27 0.268635 0.332172 2.00000000 :BAN00028: 28 0.277032 0.376572 1.96717446 :BAN00029: 29 0.319263 0.402892 1.87553585 :BAN00030: 30 0.320304 0.415859 1.81693305 :BAN00031: 31 0.351135 0.473604 0.21907047 :BAN00032: 32 0.351685 0.486660 0.12130504 :BAN00033: 33 0.424870 0.592585 0.00000000 :BAN00034: 34 0.424957 0.592585 0.00000000 :BAN00035: 35 0.679404 0.857861 0.00000000 :BAN00036: 36 0.680719 0.877703 0.00000000 :BAN00037: 37 0.700574 0.915438 0.00000000 Energy to separate low and high energystates: -0.04359 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86978 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5173 6.2661 0.0328 2.1649 4.3525 0.0000 1.3521 1.1967 1.3032 2.4142 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0796 -0.4414 6.0618 -3.4816 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1301 0.4555 0.1836 6.2070 0.3051 0.0265 0.2267 :VZZ001: EFG INSIDE SPHERE 1 = -0.058907 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7560 9.9765 0.0152 0.6054 1.1505 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: 1.1515 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1255 0.1510 1.7416 0.1789 0.0542 0.2630 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.483953 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.978939903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413598982 Ry :2S 001: 2S -59.337990197 Ry :2PP001: 2P* -51.040098252 Ry :2P 001: 2P -50.122685819 Ry :3S 001: 3S -6.010896231 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.551 0.000 0.000 -842.551 :1S 002: 1S -2322.269472115 Ry :2S 002: 2S -355.325693250 Ry :2PP002: 2P* -332.850845511 Ry :2P 002: 2P -312.675903980 Ry :3S 002: 3S -70.069869440 Ry :3PP002: 3P* -60.832014022 Ry :3P 002: 3P -57.071701380 Ry :3DD002: 3D* -40.783580144 Ry :3D 002: 3D -39.997296243 Ry :4S 002: 4S -11.269106966 Ry :4PP002: 4P* -8.095335747 Ry :4P 002: 4P -7.381890241 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829197 0.000000 14883.064691 14888.893888 :RTO002: 2 114.741846 0.000000 226135.424984 226250.166830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3969107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3976514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2772646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010036 :DIS : CHARGE DISTANCE ( 0.0038976 for atom 1 spin 1) 0.0024506 :BIG check (qbig,qrms,qtot) 0.130D-02 0.201D-02 0.245D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002025 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0007892 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9670 Expected 0.5169 Next 0.4924 All 0.9694 :INFO : Bounds 0.624D-01 0.200D+00 0.203D+00 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 5.645 RED 0.967 PRED 0.517 NEXT 0.492 :INFO : DMIXM and Projections 0.624D-01 0.492D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.444D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.743D-02 |PRATT|= 0.295D-02 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3978894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2770579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.035 0.000 0.000 -49.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.035000000 partial forces ------- FeTe.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20125 *10**21 V / m**2 V20 TOT/SRF= -0.17429 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 0.10062 0.00000 0.00000 0.10062 0.00000 0.00000 0.00000 0.10062 0.00000 0.00000 0.10062 0.00000 0.00000 0.00000 -0.20125 0.00000 0.00000 -0.20125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10600E+00 :EFG002: EFG = -8.46984 *10**21 V / m**2 V20 TOT/SRF= -7.33510 0.01375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23492 0.00000 0.00000 4.23492 0.00000 0.00000 0.00000 4.23492 0.00000 0.00000 4.23492 0.00000 0.00000 0.00000 -8.46984 0.00000 0.00000 -8.46984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.296 0.000 0.000 797.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4434143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4434143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399292E-03 :DEN : DENSITY INTEGRALS = -12809.273916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48613 0.64043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21918 -0.48613 -0.73305 v5,v5c,v5x 0.12891 0.64043 -0.51152 :VZERY:v0,v0c,v0x -0.68517 0.00000 -0.68517 v5,v5c,v5x -0.68517 0.00000 -0.68517 :VZERX:v0,v0c,v0x 0.01050 0.71181 -0.70131 v5,v5c,v5x 0.01050 0.71181 -0.70131 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5225520 -3.5225520 -3.5152920 -3.5152920 -3.5142954 :EIG00006: -3.5126868 -2.2584779 -2.2584533 -2.2572492 -2.2571603 :EIG00011: -2.2569862 -2.2569862 -2.2567430 -2.2567430 -2.2556401 :EIG00016: -2.2555983 -0.4894001 -0.3864846 0.0064400 0.1552265 :EIG00021: 0.1905897 0.1905897 0.2094342 0.2783890 0.2783890 :EIG00026: 0.2893785 0.3213953 0.3766823 0.3923609 0.3923609 :EIG00031: 0.4204945 0.4578700 0.5926584 0.5926584 0.6903092 :EIG00036: 0.7946838 0.7976863 0.8613161 0.8613161 0.8680631 :EIG00041: 1.1340999 1.1478903 1.1563034 1.3373421 1.3373421 :EIG00046: 1.3710526 1.4052210 1.4333648 1.4333648 1.4609845 :EIG00051: 1.5468396 1.5468396 1.6407418 1.6982695 1.7049242 :EIG00056: 1.7049242 1.7082355 1.7307677 1.7629128 1.8658161 :EIG00061: 1.9278431 1.9278431 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156810 0.212053 2.00000000 :BAN00023: 23 0.182809 0.226365 2.00000000 :BAN00024: 24 0.210768 0.294228 2.00000000 :BAN00025: 25 0.240831 0.294228 2.00000000 :BAN00026: 26 0.243699 0.326905 2.00000000 :BAN00027: 27 0.268703 0.332257 2.00000000 :BAN00028: 28 0.277103 0.376692 1.96724191 :BAN00029: 29 0.319358 0.402956 1.87525822 :BAN00030: 30 0.320403 0.415914 1.81697199 :BAN00031: 31 0.351242 0.473683 0.21912750 :BAN00032: 32 0.351792 0.486736 0.12140038 :BAN00033: 33 0.424977 0.592658 0.00000000 :BAN00034: 34 0.425063 0.592658 0.00000000 :BAN00035: 35 0.679451 0.857910 0.00000000 :BAN00036: 36 0.680767 0.877747 0.00000000 :BAN00037: 37 0.700632 0.915464 0.00000000 Energy to separate low and high energystates: -0.04356 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86988 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46397 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2656 0.0328 2.1649 4.3525 0.0000 1.3520 1.1966 1.3031 2.4140 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0796 -0.4413 6.0618 -3.4814 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1301 0.4556 0.1837 6.2065 0.3052 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.060237 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7560 9.9765 0.0152 0.6055 1.1506 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: 1.1515 -0.3972 0.0144 -0.4429 9.9223 -2.2569 0.0002 -2.1071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1256 0.1511 1.7416 0.1790 0.0542 0.2631 0.0150 0.2961 :VZZ002: EFG INSIDE SPHERE 2 = -8.480800 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.972627562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413445122 Ry :2S 001: 2S -59.337765446 Ry :2PP001: 2P* -51.039880246 Ry :2P 001: 2P -50.122467289 Ry :3S 001: 3S -6.010742643 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.015 0.000 0.000 -845.015 :1S 002: 1S -2322.268800945 Ry :2S 002: 2S -355.325121938 Ry :2PP002: 2P* -332.850252969 Ry :2P 002: 2P -312.675317732 Ry :3S 002: 3S -70.069488484 Ry :3PP002: 3P* -60.831625043 Ry :3P 002: 3P -57.071320301 Ry :3DD002: 3D* -40.783176096 Ry :3D 002: 3D -39.996895010 Ry :4S 002: 4S -11.268918481 Ry :4PP002: 4P* -8.095155339 Ry :4P 002: 4P -7.381716944 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829787 0.000000 14883.062734 14888.892522 :RTO002: 2 114.740705 0.000000 226135.400502 226250.141207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3975145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3978894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2770579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010140 :DIS : CHARGE DISTANCE ( 0.0047360 for atom 1 spin 1) 0.0028750 :BIG check (qbig,qrms,qtot) 0.158D-02 0.242D-02 0.288D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37518 DISTAN 0.0002257 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0009355 :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 1.1506 Expected 0.4924 Next 0.3228 All 1.1837 :INFO : Bounds 0.527D-01 0.200D+00 0.310D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 5.698 RED 1.151 PRED 0.492 NEXT 0.323 :INFO : DMIXM and Projections 0.527D-01 0.323D+00 :DIRP : |BROYD|= 0.695D-02 |PRATT|= 0.422D-03 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.151D-01 |PRATT|= 0.295D-02 ANGLE= 65.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3979409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.719 0.000 0.000 -47.719 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 -47.719 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 -47.719000000 partial forces ------- FeTe.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.12807 *10**21 V / m**2 V20 TOT/SRF= -0.11091 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 0.06403 0.00000 0.00000 0.06403 0.00000 0.00000 0.00000 0.06403 0.00000 0.00000 0.06403 0.00000 0.00000 0.00000 -0.12807 0.00000 0.00000 -0.12807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10598E+00 :EFG002: EFG = -8.57632 *10**21 V / m**2 V20 TOT/SRF= -7.42731 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28816 0.00000 0.00000 4.28816 0.00000 0.00000 0.00000 4.28816 0.00000 0.00000 4.28816 0.00000 0.00000 0.00000 -8.57632 0.00000 0.00000 -8.57632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.819 0.000 0.000 806.819 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4424395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4424395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401228E-03 :DEN : DENSITY INTEGRALS = -12809.236141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48617 0.64078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21926 -0.48617 -0.73309 v5,v5c,v5x 0.12913 0.64078 -0.51165 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01044 0.71186 -0.70142 v5,v5c,v5x 0.01044 0.71186 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5228836 -3.5228836 -3.5156261 -3.5156261 -3.5146870 :EIG00006: -3.5130791 -2.2586141 -2.2585895 -2.2573857 -2.2572966 :EIG00011: -2.2571154 -2.2571154 -2.2568723 -2.2568723 -2.2557650 :EIG00016: -2.2557232 -0.4894612 -0.3865592 0.0064035 0.1550313 :EIG00021: 0.1903563 0.1903563 0.2091886 0.2782227 0.2782227 :EIG00026: 0.2891508 0.3211212 0.3763762 0.3921474 0.3921474 :EIG00031: 0.4202107 0.4579001 0.5925359 0.5925359 0.6902617 :EIG00036: 0.7946020 0.7976081 0.8612790 0.8612790 0.8680134 :EIG00041: 1.1340900 1.1478875 1.1562968 1.3372652 1.3372652 :EIG00046: 1.3710631 1.4051911 1.4333631 1.4333631 1.4608944 :EIG00051: 1.5468184 1.5468184 1.6409405 1.6982705 1.7049184 :EIG00056: 1.7049184 1.7081491 1.7307003 1.7630166 1.8657903 :EIG00061: 1.9277744 1.9277744 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156735 0.211965 2.00000000 :BAN00023: 23 0.182677 0.226119 2.00000000 :BAN00024: 24 0.210683 0.294008 2.00000000 :BAN00025: 25 0.240774 0.294008 2.00000000 :BAN00026: 26 0.243459 0.326614 2.00000000 :BAN00027: 27 0.268452 0.332097 2.00000000 :BAN00028: 28 0.276850 0.376385 1.96694933 :BAN00029: 29 0.319062 0.402800 1.87591334 :BAN00030: 30 0.320107 0.415722 1.81709925 :BAN00031: 31 0.350912 0.473531 0.21890236 :BAN00032: 32 0.351463 0.486602 0.12113572 :BAN00033: 33 0.424735 0.592536 0.00000000 :BAN00034: 34 0.424822 0.592536 0.00000000 :BAN00035: 35 0.679414 0.857891 0.00000000 :BAN00036: 36 0.680731 0.877719 0.00000000 :BAN00037: 37 0.700573 0.915395 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86961 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2674 0.0328 2.1649 4.3525 0.0000 1.3523 1.1968 1.3031 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: 0.0797 -0.4414 6.0619 -3.4818 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1300 0.4556 0.1835 6.2082 0.3049 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.082058 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7554 9.9765 0.0152 0.6052 1.1501 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: 1.1514 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1257 0.1510 1.7409 0.1788 0.0542 0.2627 0.0150 0.2958 :VZZ002: EFG INSIDE SPHERE 2 = -8.480013 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.984262234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413941467 Ry :2S 001: 2S -59.338312154 Ry :2PP001: 2P* -51.040421835 Ry :2P 001: 2P -50.123009141 Ry :3S 001: 3S -6.011111160 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.416 0.000 0.000 -851.416 :1S 002: 1S -2322.268992476 Ry :2S 002: 2S -355.325328272 Ry :2PP002: 2P* -332.850455652 Ry :2P 002: 2P -312.675521441 Ry :3S 002: 3S -70.069710687 Ry :3PP002: 3P* -60.831846931 Ry :3P 002: 3P -57.071541545 Ry :3DD002: 3D* -40.783397358 Ry :3D 002: 3D -39.997116230 Ry :4S 002: 4S -11.269073403 Ry :4PP002: 4P* -8.095305701 Ry :4P 002: 4P -7.381863744 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830332 0.000000 14883.067034 14888.897366 :RTO002: 2 114.747672 0.000000 226135.405831 226250.153503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3951824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2751315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3979409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007279 :DIS : CHARGE DISTANCE ( 0.0028199 for atom 1 spin 1) 0.0017739 :BIG check (qbig,qrms,qtot) 0.940D-03 0.146D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002990 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005496 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 1.0246 Expected 0.3228 Next 0.5923 All 0.6095 :INFO : Bounds 0.865D-01 0.200D+00 0.169D+00 0.865D-01 :DIRM : MEMORY 8/8 RESCALE 5.444 RED 1.025 PRED 0.323 NEXT 0.592 :INFO : DMIXM and Projections 0.865D-01 0.592D+00 :DIRP : |BROYD|= 0.836D-03 |PRATT|= 0.876D-03 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.295D-02 ANGLE= 80.0 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3979319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.597 0.000 0.000 -44.597 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.597000000 partial forces ------- FeTe.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.10805 *10**21 V / m**2 V20 TOT/SRF= -0.09357 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 0.05403 0.00000 0.00000 0.05403 0.00000 0.00000 0.00000 0.05403 0.00000 0.00000 0.05403 0.00000 0.00000 0.00000 -0.10805 0.00000 0.00000 -0.10805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10597E+00 :EFG002: EFG = -8.58732 *10**21 V / m**2 V20 TOT/SRF= -7.43684 0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29366 0.00000 0.00000 4.29366 0.00000 0.00000 0.00000 4.29366 0.00000 0.00000 4.29366 0.00000 0.00000 0.00000 -8.58732 0.00000 0.00000 -8.58732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.790 0.000 0.000 801.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4423438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402022E-03 :DEN : DENSITY INTEGRALS = -12809.240408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48610 0.64075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21920 -0.48610 -0.73310 v5,v5c,v5x 0.12909 0.64075 -0.51166 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01043 0.71187 -0.70144 v5,v5c,v5x 0.01043 0.71187 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5228325 -3.5228325 -3.5155749 -3.5155749 -3.5146712 :EIG00006: -3.5130633 -2.2586205 -2.2585958 -2.2573921 -2.2573031 :EIG00011: -2.2571197 -2.2571197 -2.2568766 -2.2568766 -2.2557683 :EIG00016: -2.2557264 -0.4894575 -0.3865574 0.0064141 0.1550741 :EIG00021: 0.1903813 0.1903813 0.2092464 0.2782397 0.2782397 :EIG00026: 0.2891699 0.3211457 0.3764320 0.3921649 0.3921649 :EIG00031: 0.4202680 0.4578963 0.5925361 0.5925361 0.6902816 :EIG00036: 0.7946301 0.7976116 0.8612955 0.8612955 0.8680168 :EIG00041: 1.1341003 1.1478910 1.1562937 1.3372831 1.3372831 :EIG00046: 1.3710482 1.4051829 1.4333552 1.4333552 1.4608995 :EIG00051: 1.5468218 1.5468218 1.6409635 1.6982656 1.7049210 :EIG00056: 1.7049210 1.7081710 1.7307056 1.7630503 1.8658046 :EIG00061: 1.9277768 1.9277768 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156752 0.211976 2.00000000 :BAN00023: 23 0.182689 0.226172 2.00000000 :BAN00024: 24 0.210690 0.294032 2.00000000 :BAN00025: 25 0.240781 0.294032 2.00000000 :BAN00026: 26 0.243496 0.326641 2.00000000 :BAN00027: 27 0.268496 0.332110 2.00000000 :BAN00028: 28 0.276885 0.376441 1.96701242 :BAN00029: 29 0.319103 0.402817 1.87565151 :BAN00030: 30 0.320153 0.415740 1.81707955 :BAN00031: 31 0.350943 0.473544 0.21907694 :BAN00032: 32 0.351494 0.486612 0.12117958 :BAN00033: 33 0.424762 0.592536 0.00000000 :BAN00034: 34 0.424850 0.592536 0.00000000 :BAN00035: 35 0.679427 0.857896 0.00000000 :BAN00036: 36 0.680743 0.877728 0.00000000 :BAN00037: 37 0.700585 0.915414 0.00000000 Energy to separate low and high energystates: -0.04359 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86965 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46375 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2672 0.0328 2.1649 4.3525 0.0000 1.3524 1.1966 1.3030 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: 0.0797 -0.4414 6.0618 -3.4817 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1300 0.4555 0.1836 6.2079 0.3050 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.091483 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: 1.2771 1.7555 9.9765 0.0152 0.6053 1.1502 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: 1.1514 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1257 0.1510 1.7411 0.1789 0.0542 0.2628 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.477578 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.983243045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413913096 Ry :2S 001: 2S -59.338294929 Ry :2PP001: 2P* -51.040403225 Ry :2P 001: 2P -50.122990628 Ry :3S 001: 3S -6.011073030 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.487 0.000 0.000 -847.487 :1S 002: 1S -2322.268892572 Ry :2S 002: 2S -355.325253970 Ry :2PP002: 2P* -332.850375818 Ry :2P 002: 2P -312.675443236 Ry :3S 002: 3S -70.069682197 Ry :3PP002: 3P* -60.831816594 Ry :3P 002: 3P -57.071512825 Ry :3DD002: 3D* -40.783363550 Ry :3D 002: 3D -39.997083040 Ry :4S 002: 4S -11.269073893 Ry :4PP002: 4P* -8.095307120 Ry :4P 002: 4P -7.381866063 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829984 0.000000 14883.067302 14888.897286 :RTO002: 2 114.747907 0.000000 226135.401452 226250.149359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3954355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3979319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009021 :DIS : CHARGE DISTANCE ( 0.0029113 for atom 1 spin 1) 0.0019067 :BIG check (qbig,qrms,qtot) 0.970D-03 0.152D-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 7.37671 DISTAN 0.0003088 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005644 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0300 Expected 0.5923 Next 0.5783 All 1.0274 :INFO : Bounds 0.842D-01 0.200D+00 0.173D+00 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 5.219 RED 1.030 PRED 0.592 NEXT 0.578 :INFO : DMIXM and Projections 0.842D-01 0.578D+00 :DIRP : |BROYD|= 0.640D-03 |PRATT|= 0.844D-03 ANGLE= 74.0 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.294D-02 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3980488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.697 0.000 0.000 -45.697 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.697 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.697000000 partial forces ------- FeTe.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.12300 *10**21 V / m**2 V20 TOT/SRF= -0.10652 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 0.06150 0.00000 0.00000 0.06150 0.00000 0.00000 0.00000 0.06150 0.00000 0.00000 0.06150 0.00000 0.00000 0.00000 -0.12300 0.00000 0.00000 -0.12300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10597E+00 :EFG002: EFG = -8.58298 *10**21 V / m**2 V20 TOT/SRF= -7.43308 0.01371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29149 0.00000 0.00000 4.29149 0.00000 0.00000 0.00000 4.29149 0.00000 0.00000 4.29149 0.00000 0.00000 0.00000 -8.58298 0.00000 0.00000 -8.58298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.898 0.000 0.000 810.898 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4424571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4424571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400711E-03 :DEN : DENSITY INTEGRALS = -12809.229702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48614 0.64080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21925 -0.48614 -0.73311 v5,v5c,v5x 0.12914 0.64080 -0.51166 :VZERY:v0,v0c,v0x -0.68516 0.00000 -0.68516 v5,v5c,v5x -0.68516 0.00000 -0.68516 :VZERX:v0,v0c,v0x 0.01044 0.71188 -0.70144 v5,v5c,v5x 0.01044 0.71188 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5228779 -3.5228779 -3.5156205 -3.5156205 -3.5146978 :EIG00006: -3.5130900 -2.2586571 -2.2586325 -2.2574285 -2.2573394 :EIG00011: -2.2571573 -2.2571573 -2.2569142 -2.2569142 -2.2558063 :EIG00016: -2.2557645 -0.4894728 -0.3865762 0.0064100 0.1550395 :EIG00021: 0.1903519 0.1903519 0.2092041 0.2782161 0.2782161 :EIG00026: 0.2891504 0.3211189 0.3763847 0.3921445 0.3921445 :EIG00031: 0.4202249 0.4579047 0.5925255 0.5925255 0.6902589 :EIG00036: 0.7946027 0.7976077 0.8612884 0.8612884 0.8680090 :EIG00041: 1.1340958 1.1478949 1.1563007 1.3372686 1.3372686 :EIG00046: 1.3710592 1.4051860 1.4333587 1.4333587 1.4608852 :EIG00051: 1.5468186 1.5468186 1.6409621 1.6982692 1.7049195 :EIG00056: 1.7049195 1.7081475 1.7307001 1.7630317 1.8657945 :EIG00061: 1.9277775 1.9277775 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156740 0.211967 2.00000000 :BAN00023: 23 0.182671 0.226132 2.00000000 :BAN00024: 24 0.210681 0.294002 2.00000000 :BAN00025: 25 0.240769 0.294002 2.00000000 :BAN00026: 26 0.243465 0.326611 2.00000000 :BAN00027: 27 0.268459 0.332098 2.00000000 :BAN00028: 28 0.276854 0.376394 1.96695933 :BAN00029: 29 0.319066 0.402797 1.87584955 :BAN00030: 30 0.320112 0.415718 1.81708661 :BAN00031: 31 0.350910 0.473529 0.21896304 :BAN00032: 32 0.351460 0.486600 0.12114147 :BAN00033: 33 0.424738 0.592525 0.00000000 :BAN00034: 34 0.424826 0.592525 0.00000000 :BAN00035: 35 0.679418 0.857893 0.00000000 :BAN00036: 36 0.680735 0.877722 0.00000000 :BAN00037: 37 0.700580 0.915398 0.00000000 Energy to separate low and high energystates: -0.04359 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86961 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46372 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2673 0.0328 2.1649 4.3525 0.0000 1.3524 1.1968 1.3031 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: 0.0797 -0.4414 6.0619 -3.4818 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1300 0.4555 0.1835 6.2081 0.3049 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.086650 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7554 9.9765 0.0152 0.6053 1.1502 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: 1.1514 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1257 0.1510 1.7410 0.1788 0.0542 0.2627 0.0150 0.2958 :VZZ002: EFG INSIDE SPHERE 2 = -8.477781 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.985127129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.414007192 Ry :2S 001: 2S -59.338340366 Ry :2PP001: 2P* -51.040454473 Ry :2P 001: 2P -50.123041382 Ry :3S 001: 3S -6.011111871 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.589 0.000 0.000 -854.589 :1S 002: 1S -2322.269082846 Ry :2S 002: 2S -355.325408719 Ry :2PP002: 2P* -332.850538016 Ry :2P 002: 2P -312.675603227 Ry :3S 002: 3S -70.069775898 Ry :3PP002: 3P* -60.831912783 Ry :3P 002: 3P -57.071606761 Ry :3DD002: 3D* -40.783464283 Ry :3D 002: 3D -39.997182930 Ry :4S 002: 4S -11.269121306 Ry :4PP002: 4P* -8.095352599 Ry :4P 002: 4P -7.381909815 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830151 0.000000 14883.068017 14888.898168 :RTO002: 2 114.749497 0.000000 226135.408031 226250.157528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3951439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3980488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2773459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008326 :DIS : CHARGE DISTANCE ( 0.0027835 for atom 1 spin 1) 0.0018081 :BIG check (qbig,qrms,qtot) 0.928D-03 0.145D-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 7.37674 DISTAN 0.0003115 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005403 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9834 Expected 0.5783 Next 0.5900 All 0.9613 :INFO : Bounds 0.876D-01 0.200D+00 0.169D+00 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 4.997 RED 0.983 PRED 0.578 NEXT 0.590 :INFO : DMIXM and Projections 0.876D-01 0.590D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.848D-03 ANGLE= 102.4 DEGREES :DIRB : |BROYD|= 0.327D-02 |PRATT|= 0.293D-02 ANGLE= 100.2 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3975441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2775288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.691 0.000 0.000 -43.691 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 -43.691 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 -43.691000000 partial forces ------- FeTe.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40856E+00 :EFG001: EFG = -0.11845 *10**21 V / m**2 V20 TOT/SRF= -0.10258 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 0.05922 0.00000 0.00000 0.05922 0.00000 0.00000 0.00000 0.05922 0.00000 0.00000 0.05922 0.00000 0.00000 0.00000 -0.11845 0.00000 0.00000 -0.11845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10598E+00 :EFG002: EFG = -8.60250 *10**21 V / m**2 V20 TOT/SRF= -7.44998 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30125 0.00000 0.00000 4.30125 0.00000 0.00000 0.00000 4.30125 0.00000 0.00000 4.30125 0.00000 0.00000 0.00000 -8.60250 0.00000 0.00000 -8.60250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.233 0.000 0.000 796.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4402546E-03 :DEN : DENSITY INTEGRALS = -12809.244646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48612 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21917 -0.48612 -0.73305 v5,v5c,v5x 0.12909 0.64077 -0.51167 :VZERY:v0,v0c,v0x -0.68515 0.00000 -0.68515 v5,v5c,v5x -0.68515 0.00000 -0.68515 :VZERX:v0,v0c,v0x 0.01041 0.71184 -0.70142 v5,v5c,v5x 0.01041 0.71184 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5228455 -3.5228455 -3.5155877 -3.5155877 -3.5146182 :EIG00006: -3.5130102 -2.2585875 -2.2585628 -2.2573600 -2.2572710 :EIG00011: -2.2570879 -2.2570879 -2.2568448 -2.2568448 -2.2557374 :EIG00016: -2.2556956 -0.4894545 -0.3865475 0.0063942 0.1550416 :EIG00021: 0.1903908 0.1903908 0.2092122 0.2782481 0.2782481 :EIG00026: 0.2891932 0.3211746 0.3764046 0.3921726 0.3921726 :EIG00031: 0.4202411 0.4578907 0.5925520 0.5925520 0.6902740 :EIG00036: 0.7946184 0.7976173 0.8612682 0.8612682 0.8680262 :EIG00041: 1.1340939 1.1478739 1.1562908 1.3372627 1.3372627 :EIG00046: 1.3710453 1.4051827 1.4333583 1.4333583 1.4608949 :EIG00051: 1.5468170 1.5468170 1.6409566 1.6982722 1.7049134 :EIG00056: 1.7049134 1.7081599 1.7306979 1.7630343 1.8657858 :EIG00061: 1.9277611 1.9277611 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156732 0.211970 2.00000000 :BAN00023: 23 0.182696 0.226144 2.00000000 :BAN00024: 24 0.210693 0.294042 2.00000000 :BAN00025: 25 0.240782 0.294042 2.00000000 :BAN00026: 26 0.243492 0.326666 2.00000000 :BAN00027: 27 0.268475 0.332124 2.00000000 :BAN00028: 28 0.276882 0.376414 1.96697830 :BAN00029: 29 0.319102 0.402823 1.87591538 :BAN00030: 30 0.320142 0.415742 1.81706808 :BAN00031: 31 0.350961 0.473550 0.21885907 :BAN00032: 32 0.351511 0.486618 0.12117916 :BAN00033: 33 0.424770 0.592552 0.00000000 :BAN00034: 34 0.424858 0.592552 0.00000000 :BAN00035: 35 0.679425 0.857890 0.00000000 :BAN00036: 36 0.680743 0.877721 0.00000000 :BAN00037: 37 0.700571 0.915402 0.00000000 Energy to separate low and high energystates: -0.04361 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86964 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46375 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2671 0.0328 2.1649 4.3525 0.0000 1.3522 1.1969 1.3031 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: 0.0797 -0.4414 6.0618 -3.4817 0.0592 -0.4580 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3691 0.1300 0.4556 0.1836 6.2079 0.3050 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.073204 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7555 9.9765 0.0152 0.6053 1.1502 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: 1.1514 -0.3973 0.0144 -0.4429 9.9223 -2.2570 0.0002 -2.1077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1257 0.1510 1.7410 0.1789 0.0542 0.2628 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.478712 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.982549931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413879057 Ry :2S 001: 2S -59.338291007 Ry :2PP001: 2P* -51.040396564 Ry :2P 001: 2P -50.122984191 Ry :3S 001: 3S -6.011063002 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.061 0.000 0.000 -843.061 :1S 002: 1S -2322.268822370 Ry :2S 002: 2S -355.325196756 Ry :2PP002: 2P* -332.850316095 Ry :2P 002: 2P -312.675384263 Ry :3S 002: 3S -70.069641409 Ry :3PP002: 3P* -60.831775168 Ry :3P 002: 3P -57.071471874 Ry :3DD002: 3D* -40.783321146 Ry :3D 002: 3D -39.997040833 Ry :4S 002: 4S -11.269038920 Ry :4PP002: 4P* -8.095272568 Ry :4P 002: 4P -7.381831858 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830284 0.000000 14883.066847 14888.897132 :RTO002: 2 114.746651 0.000000 226135.400392 226250.147043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3955528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3975441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2775288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0236991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008400 :DIS : CHARGE DISTANCE ( 0.0030678 for atom 1 spin 1) 0.0019539 :BIG check (qbig,qrms,qtot) 0.102D-02 0.159D-02 0.195D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37675 DISTAN 0.0003190 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005914 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0598 Expected 0.5900 Next 0.2808 All 1.0891 :INFO : Bounds 0.804D-01 0.200D+00 0.356D+00 0.804D-01 :DIRM : MEMORY 8/8 RESCALE 4.825 RED 1.060 PRED 0.590 NEXT 0.281 :INFO : DMIXM and Projections 0.804D-01 0.281D+00 :DIRP : |BROYD|= 0.509D-02 |PRATT|= 0.770D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.112D-01 |PRATT|= 0.292D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3994908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2765312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265760 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE180:180. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40882E+00 :EFG001: EFG = -0.13055 *10**21 V / m**2 V20 TOT/SRF= -0.11306 0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06527 0.00000 0.00000 0.06527 0.00000 0.00000 0.00000 0.06527 0.00000 0.00000 0.06527 0.00000 0.00000 0.00000 -0.13055 0.00000 0.00000 -0.13055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10598E+00 :EFG002: EFG = -8.45808 *10**21 V / m**2 V20 TOT/SRF= -7.32491 0.01363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22904 0.00000 0.00000 4.22904 0.00000 0.00000 0.00000 4.22904 0.00000 0.00000 4.22904 0.00000 0.00000 0.00000 -8.45808 0.00000 0.00000 -8.45808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 822.188 0.000 0.000 822.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4398352E-03 :DEN : DENSITY INTEGRALS = -12809.230951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48611 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21937 -0.48611 -0.73327 v5,v5c,v5x 0.12897 0.64051 -0.51154 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01057 0.71198 -0.70141 v5,v5c,v5x 0.01057 0.71198 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5227823 -3.5227823 -3.5155256 -3.5155256 -3.5148165 :EIG00006: -3.5132090 -2.2586554 -2.2586308 -2.2574234 -2.2573342 :EIG00011: -2.2571575 -2.2571575 -2.2569144 -2.2569144 -2.2558060 :EIG00016: -2.2557643 -0.4894311 -0.3865450 0.0064869 0.1552055 :EIG00021: 0.1903832 0.1903832 0.2093634 0.2782407 0.2782407 :EIG00026: 0.2890956 0.3210588 0.3765372 0.3921682 0.3921682 :EIG00031: 0.4203526 0.4578923 0.5925084 0.5925084 0.6903167 :EIG00036: 0.7946642 0.7976000 0.8613925 0.8613925 0.8679983 :EIG00041: 1.1341003 1.1479397 1.1562933 1.3373811 1.3373811 :EIG00046: 1.3710696 1.4052028 1.4333482 1.4333482 1.4609716 :EIG00051: 1.5468347 1.5468347 1.6408536 1.6982345 1.7049497 :EIG00056: 1.7049497 1.7082288 1.7307449 1.7630251 1.8658692 :EIG00061: 1.9278542 1.9278542 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156830 0.211998 2.00000000 :BAN00023: 23 0.182691 0.226272 2.00000000 :BAN00024: 24 0.210685 0.294028 2.00000000 :BAN00025: 25 0.240791 0.294028 2.00000000 :BAN00026: 26 0.243516 0.326573 2.00000000 :BAN00027: 27 0.268591 0.332060 2.00000000 :BAN00028: 28 0.276919 0.376546 1.96714199 :BAN00029: 29 0.319123 0.402831 1.87481235 :BAN00030: 30 0.320206 0.415769 1.81710766 :BAN00031: 31 0.350910 0.473536 0.21977192 :BAN00032: 32 0.351461 0.486603 0.12116608 :BAN00033: 33 0.424738 0.592508 0.00000000 :BAN00034: 34 0.424825 0.592508 0.00000000 :BAN00035: 35 0.679408 0.857907 0.00000000 :BAN00036: 36 0.680722 0.877747 0.00000000 :BAN00037: 37 0.700625 0.915462 0.00000000 Energy to separate low and high energystates: -0.04351 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86971 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46377 :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: 0.4487 6.5172 6.2673 0.0328 2.1649 4.3524 0.0000 1.3528 1.1960 1.3028 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0796 -0.4414 6.0618 -3.4818 0.0592 -0.4580 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3690 0.1301 0.4554 0.1836 6.2081 0.3050 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.144539 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7557 9.9765 0.0152 0.6053 1.1503 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: 1.1515 -0.3973 0.0144 -0.4429 9.9223 -2.2571 0.0002 -2.1067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1256 0.1510 1.7413 0.1789 0.0542 0.2629 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.482243 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.983391951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.413958632 Ry :2S 001: 2S -59.338201148 Ry :2PP001: 2P* -51.040322929 Ry :2P 001: 2P -50.122909327 Ry :3S 001: 3S -6.011087997 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.482 0.000 0.000 -864.482 :1S 002: 1S -2322.269265951 Ry :2S 002: 2S -355.325516414 Ry :2PP002: 2P* -332.850661259 Ry :2P 002: 2P -312.675721885 Ry :3S 002: 3S -70.069777580 Ry :3PP002: 3P* -60.831918486 Ry :3P 002: 3P -57.071609757 Ry :3DD002: 3D* -40.783476815 Ry :3D 002: 3D -39.997194263 Ry :4S 002: 4S -11.269118064 Ry :4PP002: 4P* -8.095350181 Ry :4P 002: 4P -7.381907797 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828953 0.000000 14883.067478 14888.896430 :RTO002: 2 114.747025 0.000000 226135.411932 226250.158957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3952726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2747999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246809 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3994908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2765312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008366 :DIS : CHARGE DISTANCE ( 0.0025678 for atom 1 spin 1) 0.0017022 :BIG check (qbig,qrms,qtot) 0.856D-03 0.135D-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 7.37582 DISTAN 0.0002085 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005286 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.7830 Expected 0.2808 Next 0.3932 All 0.8797 :INFO : Bounds 0.914D-01 0.200D+00 0.254D+00 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 0.783 PRED 0.281 NEXT 0.393 :INFO : DMIXM and Projections 0.914D-01 0.393D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.564D-03 ANGLE= 94.8 DEGREES :DIRB : |BROYD|= 0.573D-02 |PRATT|= 0.292D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3997371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2763675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 42.294 0.000 0.000 -42.294 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 -42.294 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 -42.294000000 partial forces ------- FeTe.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40889E+00 :EFG001: EFG = -0.11713 *10**21 V / m**2 V20 TOT/SRF= -0.10144 0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05857 0.00000 0.00000 0.05857 0.00000 0.00000 0.00000 0.05857 0.00000 0.00000 0.05857 0.00000 0.00000 0.00000 -0.11713 0.00000 0.00000 -0.11713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10600E+00 :EFG002: EFG = -8.46499 *10**21 V / m**2 V20 TOT/SRF= -7.33090 0.01365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23250 0.00000 0.00000 4.23250 0.00000 0.00000 0.00000 4.23250 0.00000 0.00000 4.23250 0.00000 0.00000 0.00000 -8.46499 0.00000 0.00000 -8.46499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 815.054 0.000 0.000 815.054 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4399272E-03 :DEN : DENSITY INTEGRALS = -12809.230972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48610 0.64046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21940 -0.48610 -0.73330 v5,v5c,v5x 0.12892 0.64046 -0.51154 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01058 0.71202 -0.70144 v5,v5c,v5x 0.01058 0.71202 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5229270 -3.5229270 -3.5156721 -3.5156721 -3.5150062 :EIG00006: -3.5133992 -2.2585817 -2.2585570 -2.2573493 -2.2572602 :EIG00011: -2.2570862 -2.2570862 -2.2568430 -2.2568430 -2.2557349 :EIG00016: -2.2556931 -0.4893963 -0.3865065 0.0064920 0.1551705 :EIG00021: 0.1903255 0.1903255 0.2092983 0.2782110 0.2782110 :EIG00026: 0.2889944 0.3209482 0.3764265 0.3920977 0.3920977 :EIG00031: 0.4202436 0.4578847 0.5924730 0.5924730 0.6903575 :EIG00036: 0.7946611 0.7975781 0.8614097 0.8614097 0.8680168 :EIG00041: 1.1340964 1.1479303 1.1562792 1.3374097 1.3374097 :EIG00046: 1.3710663 1.4052000 1.4333493 1.4333493 1.4610086 :EIG00051: 1.5468335 1.5468335 1.6408948 1.6982357 1.7049665 :EIG00056: 1.7049665 1.7082545 1.7307288 1.7630872 1.8658838 :EIG00061: 1.9278402 1.9278402 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156824 0.211961 2.00000000 :BAN00023: 23 0.182671 0.226204 2.00000000 :BAN00024: 24 0.210657 0.293976 2.00000000 :BAN00025: 25 0.240800 0.293976 2.00000000 :BAN00026: 26 0.243434 0.326458 2.00000000 :BAN00027: 27 0.268527 0.331983 2.00000000 :BAN00028: 28 0.276842 0.376436 1.96704214 :BAN00029: 29 0.319017 0.402775 1.87502466 :BAN00030: 30 0.320103 0.415730 1.81711997 :BAN00031: 31 0.350779 0.473478 0.21978486 :BAN00032: 32 0.351330 0.486553 0.12102836 :BAN00033: 33 0.424627 0.592473 0.00000000 :BAN00034: 34 0.424714 0.592473 0.00000000 :BAN00035: 35 0.679387 0.857903 0.00000000 :BAN00036: 36 0.680700 0.877748 0.00000000 :BAN00037: 37 0.700604 0.915472 0.00000000 Energy to separate low and high energystates: -0.04351 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86961 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46368 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4486 6.5171 6.2682 0.0328 2.1649 4.3523 0.0000 1.3530 1.1960 1.3029 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0796 -0.4413 6.0618 -3.4819 0.0592 -0.4579 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3690 0.1300 0.4553 0.1836 6.2090 0.3049 0.0265 0.2266 :VZZ001: EFG INSIDE SPHERE 1 = -0.158700 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7554 9.9765 0.0152 0.6053 1.1501 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: 1.1515 -0.3973 0.0144 -0.4429 9.9223 -2.2570 0.0002 -2.1063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1256 0.1510 1.7410 0.1789 0.0542 0.2628 0.0150 0.2958 :VZZ002: EFG INSIDE SPHERE 2 = -8.491057 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.984965072 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.414435070 Ry :2S 001: 2S -59.338562670 Ry :2PP001: 2P* -51.040699961 Ry :2P 001: 2P -50.123284944 Ry :3S 001: 3S -6.011259121 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.262 0.000 0.000 -859.262 :1S 002: 1S -2322.269072312 Ry :2S 002: 2S -355.325340254 Ry :2PP002: 2P* -332.850481071 Ry :2P 002: 2P -312.675542881 Ry :3S 002: 3S -70.069641612 Ry :3PP002: 3P* -60.831780822 Ry :3P 002: 3P -57.071473826 Ry :3DD002: 3D* -40.783335752 Ry :3D 002: 3D -39.997053813 Ry :4S 002: 4S -11.269031289 Ry :4PP002: 4P* -8.095266263 Ry :4P 002: 4P -7.381826245 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828563 0.000000 14883.072516 14888.901079 :RTO002: 2 114.743652 0.000000 226135.405595 226250.149247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3944144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2755692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3997371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2763675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005328 :DIS : CHARGE DISTANCE ( 0.0013826 for atom 1 spin 1) 0.0009577 :BIG check (qbig,qrms,qtot) 0.461D-03 0.741D-03 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002989 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.8018 Expected 0.3932 Next 0.3528 All 0.5852 :INFO : Bounds 0.156D+00 0.200D+00 0.283D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 4.606 RED 0.802 PRED 0.393 NEXT 0.353 :INFO : DMIXM and Projections 0.156D+00 0.353D+00 :DIRP : |BROYD|= 0.331D-02 |PRATT|= 0.918D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.828D-02 |PRATT|= 0.292D-02 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3999382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.265929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.208 0.000 0.000 -44.208 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.208000000 partial forces ------- FeTe.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40907E+00 :EFG001: EFG = -0.18565 *10**21 V / m**2 V20 TOT/SRF= -0.16078 0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09282 0.00000 0.00000 0.09282 0.00000 0.00000 0.00000 0.09282 0.00000 0.00000 0.09282 0.00000 0.00000 0.00000 -0.18565 0.00000 0.00000 -0.18565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10605E+00 :EFG002: EFG = -8.41950 *10**21 V / m**2 V20 TOT/SRF= -7.29150 0.01379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.20975 0.00000 0.00000 4.20975 0.00000 0.00000 0.00000 4.20975 0.00000 0.00000 4.20975 0.00000 0.00000 0.00000 -8.41950 0.00000 0.00000 -8.41950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.914 0.000 0.000 799.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396490E-03 :DEN : DENSITY INTEGRALS = -12809.227632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48607 0.64010 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21936 -0.48607 -0.73329 v5,v5c,v5x 0.12867 0.64010 -0.51143 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71206 -0.70141 v5,v5c,v5x 0.01065 0.71206 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5231106 -3.5231106 -3.5158583 -3.5158583 -3.5151662 :EIG00006: -3.5135598 -2.2584185 -2.2583938 -2.2571856 -2.2570969 :EIG00011: -2.2569331 -2.2569331 -2.2566898 -2.2566898 -2.2555875 :EIG00016: -2.2555457 -0.4893095 -0.3864019 0.0064889 0.1551443 :EIG00021: 0.1903212 0.1903212 0.2092321 0.2782237 0.2782237 :EIG00026: 0.2889039 0.3208676 0.3762911 0.3920567 0.3920567 :EIG00031: 0.4201057 0.4578202 0.5924559 0.5924559 0.6904247 :EIG00036: 0.7946386 0.7975672 0.8614264 0.8614264 0.8680771 :EIG00041: 1.1340536 1.1478787 1.1562414 1.3374851 1.3374851 :EIG00046: 1.3710400 1.4051983 1.4333373 1.4333373 1.4611274 :EIG00051: 1.5468110 1.5468110 1.6407829 1.6982238 1.7049782 :EIG00056: 1.7049782 1.7083107 1.7307096 1.7630704 1.8658781 :EIG00061: 1.9278339 1.9278339 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156813 0.211901 2.00000000 :BAN00023: 23 0.182691 0.226139 2.00000000 :BAN00024: 24 0.210624 0.293972 2.00000000 :BAN00025: 25 0.240827 0.293972 2.00000000 :BAN00026: 26 0.243365 0.326374 2.00000000 :BAN00027: 27 0.268482 0.331895 2.00000000 :BAN00028: 28 0.276792 0.376300 1.96693521 :BAN00029: 29 0.318924 0.402755 1.87554264 :BAN00030: 30 0.320006 0.415740 1.81702197 :BAN00031: 31 0.350675 0.473420 0.21964594 :BAN00032: 32 0.351225 0.486502 0.12085424 :BAN00033: 33 0.424505 0.592456 0.00000000 :BAN00034: 34 0.424593 0.592456 0.00000000 :BAN00035: 35 0.679323 0.857871 0.00000000 :BAN00036: 36 0.680636 0.877729 0.00000000 :BAN00037: 37 0.700561 0.915495 0.00000000 Energy to separate low and high energystates: -0.04351 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86951 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46359 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4486 6.5170 6.2692 0.0328 2.1648 4.3522 0.0000 1.3531 1.1962 1.3031 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: 0.0796 -0.4412 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3690 0.1300 0.4552 0.1836 6.2100 0.3048 0.0264 0.2265 :VZZ001: EFG INSIDE SPHERE 1 = -0.152370 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026244 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7551 9.9764 0.0152 0.6052 1.1499 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0143 -0.4428 9.9223 -2.2569 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: 0.1254 0.1510 1.7408 0.1789 0.0541 0.2628 0.0150 0.2957 :VZZ002: EFG INSIDE SPHERE 2 = -8.513555 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.984386259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.1745794537 = 26.0685253658 sum_i Sigma_oo(i)*n(i)/2= 81.2554090255 *n/2= 81.2043009895 :EORB -0.739355493516 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415345523 Ry :2S 001: 2S -59.339112433 Ry :2PP001: 2P* -51.041298665 Ry :2P 001: 2P -50.123879382 Ry :3S 001: 3S -6.011449713 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.343 0.000 0.000 -849.343 :1S 002: 1S -2322.269069084 Ry :2S 002: 2S -355.325270004 Ry :2PP002: 2P* -332.850425011 Ry :2P 002: 2P -312.675482650 Ry :3S 002: 3S -70.069469639 Ry :3PP002: 3P* -60.831612735 Ry :3P 002: 3P -57.071303033 Ry :3DD002: 3D* -40.783174613 Ry :3D 002: 3D -39.996891498 Ry :4S 002: 4S -11.268859124 Ry :4PP002: 4P* -8.095097168 Ry :4P 002: 4P -7.381659139 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827531 0.000000 14883.082286 14888.909817 :RTO002: 2 114.732793 0.000000 226135.409185 226250.141978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3938704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3999382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001354 :DIS : CHARGE DISTANCE ( 0.0003436 for atom 1 spin 1) 0.0002395 :BIG check (qbig,qrms,qtot) 0.115D-03 0.185D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001064 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000779 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.4107 Expected 0.3528 Next 0.8005 All 0.2898 :INFO : Bounds 0.312D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.083 RED 0.411 PRED 0.353 NEXT 0.800 :INFO : DMIXM and Projections 0.125D+00 0.800D+00 :DIRP : |BROYD|= 0.856D-03 |PRATT|= 0.338D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.669D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3998295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2760072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.266099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.429 0.000 0.000 -49.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.429000000 partial forces ------- FeTe.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40905E+00 :EFG001: EFG = -0.18526 *10**21 V / m**2 V20 TOT/SRF= -0.16044 0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09263 0.00000 0.00000 0.09263 0.00000 0.00000 0.00000 0.09263 0.00000 0.00000 0.09263 0.00000 0.00000 0.00000 -0.18526 0.00000 0.00000 -0.18526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10605E+00 :EFG002: EFG = -8.42767 *10**21 V / m**2 V20 TOT/SRF= -7.29857 0.01378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21383 0.00000 0.00000 4.21383 0.00000 0.00000 0.00000 4.21383 0.00000 0.00000 4.21383 0.00000 0.00000 0.00000 -8.42767 0.00000 0.00000 -8.42767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.411 0.000 0.000 798.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395295E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395295E-03 :DEN : DENSITY INTEGRALS = -12809.223948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48603 0.64010 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21930 -0.48603 -0.73327 v5,v5c,v5x 0.12867 0.64010 -0.51143 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71204 -0.70139 v5,v5c,v5x 0.01065 0.71204 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5231005 -3.5231005 -3.5158480 -3.5158480 -3.5151795 :EIG00006: -3.5135731 -2.2584401 -2.2584154 -2.2572075 -2.2571188 :EIG00011: -2.2569515 -2.2569515 -2.2567082 -2.2567082 -2.2556058 :EIG00016: -2.2555639 -0.4893197 -0.3864123 0.0064797 0.1551432 :EIG00021: 0.1903154 0.1903154 0.2092390 0.2782160 0.2782160 :EIG00026: 0.2888949 0.3208581 0.3763008 0.3920518 0.3920518 :EIG00031: 0.4201182 0.4578095 0.5924477 0.5924477 0.6904085 :EIG00036: 0.7946241 0.7975588 0.8614181 0.8614181 0.8680650 :EIG00041: 1.1340354 1.1478701 1.1562397 1.3374746 1.3374746 :EIG00046: 1.3710371 1.4051935 1.4333326 1.4333326 1.4611181 :EIG00051: 1.5468010 1.5468010 1.6407450 1.6982151 1.7049646 :EIG00056: 1.7049646 1.7082924 1.7307065 1.7630309 1.8658592 :EIG00061: 1.9278314 1.9278314 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156805 0.211896 2.00000000 :BAN00023: 23 0.182683 0.226145 2.00000000 :BAN00024: 24 0.210617 0.293965 2.00000000 :BAN00025: 25 0.240817 0.293965 2.00000000 :BAN00026: 26 0.243361 0.326366 2.00000000 :BAN00027: 27 0.268480 0.331887 2.00000000 :BAN00028: 28 0.276787 0.376310 1.96695872 :BAN00029: 29 0.318922 0.402750 1.87543863 :BAN00030: 30 0.320007 0.415733 1.81702121 :BAN00031: 31 0.350672 0.473415 0.21970811 :BAN00032: 32 0.351222 0.486495 0.12087333 :BAN00033: 33 0.424503 0.592448 0.00000000 :BAN00034: 34 0.424591 0.592448 0.00000000 :BAN00035: 35 0.679307 0.857859 0.00000000 :BAN00036: 36 0.680620 0.877715 0.00000000 :BAN00037: 37 0.700560 0.915481 0.00000000 Energy to separate low and high energystates: -0.04352 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86951 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2634 0.0328 2.1650 4.3523 0.0000 1.3561 1.1936 1.3003 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2042 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.344389 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029036 :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 9.9764 0.0152 0.6060 1.1518 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0143 -0.4429 9.9223 -2.2569 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: 0.1255 0.1512 1.7435 0.1789 0.0541 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.460065 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.979896373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415396262 Ry :2S 001: 2S -59.339144948 Ry :2PP001: 2P* -51.041334658 Ry :2P 001: 2P -50.123915079 Ry :3S 001: 3S -6.011447163 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 848.313 0.000 0.000 -848.313 :1S 002: 1S -2322.269106592 Ry :2S 002: 2S -355.325308626 Ry :2PP002: 2P* -332.850463613 Ry :2P 002: 2P -312.675521263 Ry :3S 002: 3S -70.069504551 Ry :3PP002: 3P* -60.831647816 Ry :3P 002: 3P -57.071337874 Ry :3DD002: 3D* -40.783210191 Ry :3D 002: 3D -39.996927000 Ry :4S 002: 4S -11.268883003 Ry :4PP002: 4P* -8.095120195 Ry :4P 002: 4P -7.381681492 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830717 0.000000 14883.082515 14888.913232 :RTO002: 2 114.745892 0.000000 226135.410624 226250.156515 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3986078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2711061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0267070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3998295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2760072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024485 :DIS : CHARGE DISTANCE ( 0.0035828 for atom 1 spin 1) 0.0030157 :BIG check (qbig,qrms,qtot) 0.119D-02 0.217D-02 0.302D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002662 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006617 :REDuction and DMIX in Broyd: 1.0940 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 6.2603 Expected 0.8005 Next 0.0908 All 7.4610 :INFO : Bounds 0.625D-01 0.200D+00 0.110D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 4.026 RED 6.260 PRED 0.800 NEXT 0.091 :INFO : DMIXM and Projections 0.625D-01 0.908D-01 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.417D-03 ANGLE= 77.6 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.249D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3998429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.902 0.000 0.000 -49.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.902000000 partial forces ------- FeTe.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40901E+00 :EFG001: EFG = -0.19427 *10**21 V / m**2 V20 TOT/SRF= -0.16824 0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09713 0.00000 0.00000 0.09713 0.00000 0.00000 0.00000 0.09713 0.00000 0.00000 0.09713 0.00000 0.00000 0.00000 -0.19427 0.00000 0.00000 -0.19427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10607E+00 :EFG002: EFG = -8.42805 *10**21 V / m**2 V20 TOT/SRF= -7.29890 0.01381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21402 0.00000 0.00000 4.21402 0.00000 0.00000 0.00000 4.21402 0.00000 0.00000 4.21402 0.00000 0.00000 0.00000 -8.42805 0.00000 0.00000 -8.42805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.472 0.000 0.000 800.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395847E-03 :DEN : DENSITY INTEGRALS = -12809.221804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48613 0.64015 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21939 -0.48613 -0.73326 v5,v5c,v5x 0.12872 0.64015 -0.51143 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71204 -0.70140 v5,v5c,v5x 0.01065 0.71204 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5232152 -3.5232152 -3.5159633 -3.5159633 -3.5152490 :EIG00006: -3.5136428 -2.2584034 -2.2583787 -2.2571708 -2.2570820 :EIG00011: -2.2569180 -2.2569180 -2.2566747 -2.2566747 -2.2555731 :EIG00016: -2.2555313 -0.4893132 -0.3864015 0.0064667 0.1550708 :EIG00021: 0.1902638 0.1902638 0.2091354 0.2781855 0.2781855 :EIG00026: 0.2888445 0.3207980 0.3761872 0.3920057 0.3920057 :EIG00031: 0.4200024 0.4578183 0.5924389 0.5924389 0.6904021 :EIG00036: 0.7945970 0.7975490 0.8613990 0.8613990 0.8680691 :EIG00041: 1.1340318 1.1478645 1.1562384 1.3374562 1.3374562 :EIG00046: 1.3710538 1.4052014 1.4333446 1.4333446 1.4611171 :EIG00051: 1.5468004 1.5468004 1.6407669 1.6982261 1.7049702 :EIG00056: 1.7049702 1.7082771 1.7306924 1.7630380 1.8658526 :EIG00061: 1.9278168 1.9278168 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156781 0.211871 2.00000000 :BAN00023: 23 0.182662 0.226047 2.00000000 :BAN00024: 24 0.210602 0.293918 2.00000000 :BAN00025: 25 0.240814 0.293918 2.00000000 :BAN00026: 26 0.243287 0.326299 2.00000000 :BAN00027: 27 0.268398 0.331850 2.00000000 :BAN00028: 28 0.276716 0.376196 1.96683280 :BAN00029: 29 0.318835 0.402708 1.87589154 :BAN00030: 30 0.319913 0.415694 1.81706001 :BAN00031: 31 0.350591 0.473382 0.21944501 :BAN00032: 32 0.351142 0.486469 0.12077064 :BAN00033: 33 0.424435 0.592439 0.00000000 :BAN00034: 34 0.424523 0.592439 0.00000000 :BAN00035: 35 0.679296 0.857856 0.00000000 :BAN00036: 36 0.680610 0.877711 0.00000000 :BAN00037: 37 0.700535 0.915463 0.00000000 Energy to separate low and high energystates: -0.04353 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86943 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2640 0.0328 2.1650 4.3523 0.0000 1.3561 1.1939 1.3004 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: 0.0796 -0.4412 6.0618 -3.4822 0.0592 -0.4578 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2048 0.3050 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.333440 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7575 9.9764 0.0152 0.6059 1.1516 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1515 -0.3972 0.0144 -0.4428 9.9223 -2.2569 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: 0.1256 0.1512 1.7432 0.1789 0.0541 0.2633 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.464909 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981597998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415480797 Ry :2S 001: 2S -59.339245105 Ry :2PP001: 2P* -51.041432746 Ry :2P 001: 2P -50.124013336 Ry :3S 001: 3S -6.011549090 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.766 0.000 0.000 -849.766 :1S 002: 1S -2322.269102055 Ry :2S 002: 2S -355.325295559 Ry :2PP002: 2P* -332.850452348 Ry :2P 002: 2P -312.675509467 Ry :3S 002: 3S -70.069476783 Ry :3PP002: 3P* -60.831620649 Ry :3P 002: 3P -57.071310176 Ry :3DD002: 3D* -40.783184127 Ry :3D 002: 3D -39.996900736 Ry :4S 002: 4S -11.268847294 Ry :4PP002: 4P* -8.095084603 Ry :4P 002: 4P -7.381645911 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831148 0.000000 14883.082803 14888.913951 :RTO002: 2 114.744801 0.000000 226135.411693 226250.156494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3998429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021467 :DIS : CHARGE DISTANCE ( 0.0030490 for atom 1 spin 1) 0.0025978 :BIG check (qbig,qrms,qtot) 0.102D-02 0.186D-02 0.260D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002387 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005622 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.8735 Expected 0.0908 Next 0.1048 All 0.8510 :INFO : Bounds 0.734D-01 0.200D+00 0.955D+00 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 3.958 RED 0.874 PRED 0.091 NEXT 0.105 :INFO : DMIXM and Projections 0.734D-01 0.105D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.432D-03 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.726D-03 |PRATT|= 0.248D-02 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3998716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.294 0.000 0.000 -49.294 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 -49.294 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 -49.294000000 partial forces ------- FeTe.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40902E+00 :EFG001: EFG = -0.19362 *10**21 V / m**2 V20 TOT/SRF= -0.16768 0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09681 0.00000 0.00000 0.09681 0.00000 0.00000 0.00000 0.09681 0.00000 0.00000 0.09681 0.00000 0.00000 0.00000 -0.19362 0.00000 0.00000 -0.19362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10607E+00 :EFG002: EFG = -8.42496 *10**21 V / m**2 V20 TOT/SRF= -7.29623 0.01381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21248 0.00000 0.00000 4.21248 0.00000 0.00000 0.00000 4.21248 0.00000 0.00000 4.21248 0.00000 0.00000 0.00000 -8.42496 0.00000 0.00000 -8.42496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.463 0.000 0.000 800.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395696E-03 :DEN : DENSITY INTEGRALS = -12809.223992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48612 0.64014 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21938 -0.48612 -0.73326 v5,v5c,v5x 0.12872 0.64014 -0.51143 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71204 -0.70139 v5,v5c,v5x 0.01065 0.71204 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5231946 -3.5231946 -3.5159426 -3.5159426 -3.5152384 :EIG00006: -3.5136321 -2.2583990 -2.2583743 -2.2571664 -2.2570776 :EIG00011: -2.2569134 -2.2569134 -2.2566701 -2.2566701 -2.2555684 :EIG00016: -2.2555266 -0.4893121 -0.3864010 0.0064709 0.1550840 :EIG00021: 0.1902730 0.1902730 0.2091540 0.2781917 0.2781917 :EIG00026: 0.2888534 0.3208079 0.3762076 0.3920147 0.3920147 :EIG00031: 0.4200234 0.4578198 0.5924428 0.5924428 0.6904042 :EIG00036: 0.7946015 0.7975526 0.8614045 0.8614045 0.8680701 :EIG00041: 1.1340332 1.1478677 1.1562417 1.3374606 1.3374606 :EIG00046: 1.3710549 1.4052035 1.4333458 1.4333458 1.4611191 :EIG00051: 1.5468029 1.5468029 1.6407614 1.6982272 1.7049711 :EIG00056: 1.7049711 1.7082806 1.7306972 1.7630343 1.8658546 :EIG00061: 1.9278221 1.9278221 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156787 0.211878 2.00000000 :BAN00023: 23 0.182667 0.226065 2.00000000 :BAN00024: 24 0.210606 0.293927 2.00000000 :BAN00025: 25 0.240816 0.293927 2.00000000 :BAN00026: 26 0.243300 0.326310 2.00000000 :BAN00027: 27 0.268412 0.331858 2.00000000 :BAN00028: 28 0.276728 0.376217 1.96685289 :BAN00029: 29 0.318850 0.402717 1.87581352 :BAN00030: 30 0.319929 0.415702 1.81705556 :BAN00031: 31 0.350604 0.473389 0.21949086 :BAN00032: 32 0.351155 0.486475 0.12078717 :BAN00033: 33 0.424447 0.592443 0.00000000 :BAN00034: 34 0.424536 0.592443 0.00000000 :BAN00035: 35 0.679299 0.857859 0.00000000 :BAN00036: 36 0.680612 0.877713 0.00000000 :BAN00037: 37 0.700542 0.915467 0.00000000 Energy to separate low and high energystates: -0.04353 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86944 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46420 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2639 0.0328 2.1650 4.3523 0.0000 1.3561 1.1938 1.3004 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: 0.0796 -0.4412 6.0618 -3.4822 0.0592 -0.4578 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2047 0.3050 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.335877 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028779 :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 9.9764 0.0152 0.6059 1.1516 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1515 -0.3972 0.0144 -0.4428 9.9223 -2.2569 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: 0.1256 0.1512 1.7432 0.1789 0.0541 0.2633 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.464369 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981063830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415493135 Ry :2S 001: 2S -59.339237038 Ry :2PP001: 2P* -51.041427235 Ry :2P 001: 2P -50.124007606 Ry :3S 001: 3S -6.011531159 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.790 0.000 0.000 -849.790 :1S 002: 1S -2322.269063332 Ry :2S 002: 2S -355.325263014 Ry :2PP002: 2P* -332.850418478 Ry :2P 002: 2P -312.675475989 Ry :3S 002: 3S -70.069456510 Ry :3PP002: 3P* -60.831599853 Ry :3P 002: 3P -57.071289907 Ry :3DD002: 3D* -40.783162341 Ry :3D 002: 3D -39.996879134 Ry :4S 002: 4S -11.268840199 Ry :4PP002: 4P* -8.095078027 Ry :4P 002: 4P -7.381639797 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831090 0.000000 14883.083000 14888.914091 :RTO002: 2 114.744818 0.000000 226135.410072 226250.154889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3998716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021869 :DIS : CHARGE DISTANCE ( 0.0031335 for atom 1 spin 1) 0.0026602 :BIG check (qbig,qrms,qtot) 0.104D-02 0.191D-02 0.266D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002421 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005780 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0210 Expected 0.1048 Next 0.1146 All 1.0276 :INFO : Bounds 0.714D-01 0.200D+00 0.873D+00 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 1.021 PRED 0.105 NEXT 0.115 :INFO : DMIXM and Projections 0.714D-01 0.115D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.431D-03 ANGLE= 95.0 DEGREES :DIRB : |BROYD|= 0.509D-03 |PRATT|= 0.249D-02 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3999143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.327 0.000 0.000 -49.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.327000000 partial forces ------- FeTe.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40902E+00 :EFG001: EFG = -0.19769 *10**21 V / m**2 V20 TOT/SRF= -0.17120 0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09884 0.00000 0.00000 0.09884 0.00000 0.00000 0.00000 0.09884 0.00000 0.00000 0.09884 0.00000 0.00000 0.00000 -0.19769 0.00000 0.00000 -0.19769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10607E+00 :EFG002: EFG = -8.42083 *10**21 V / m**2 V20 TOT/SRF= -7.29265 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 4.21042 0.00000 0.00000 4.21042 0.00000 0.00000 0.00000 4.21042 0.00000 0.00000 4.21042 0.00000 0.00000 0.00000 -8.42083 0.00000 0.00000 -8.42083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.708 0.000 0.000 800.708 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395884E-03 :DEN : DENSITY INTEGRALS = -12809.225105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48614 0.64014 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21941 -0.48614 -0.73327 v5,v5c,v5x 0.12871 0.64014 -0.51143 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71205 -0.70140 v5,v5c,v5x 0.01065 0.71205 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5232102 -3.5232102 -3.5159583 -3.5159583 -3.5152385 :EIG00006: -3.5136322 -2.2583843 -2.2583596 -2.2571516 -2.2570628 :EIG00011: -2.2569002 -2.2569002 -2.2566569 -2.2566569 -2.2555555 :EIG00016: -2.2555137 -0.4893057 -0.3863935 0.0064729 0.1550779 :EIG00021: 0.1902725 0.1902725 0.2091421 0.2781934 0.2781934 :EIG00026: 0.2888528 0.3208074 0.3761927 0.3920134 0.3920134 :EIG00031: 0.4200075 0.4578224 0.5924458 0.5924458 0.6904105 :EIG00036: 0.7946034 0.7975556 0.8614058 0.8614058 0.8680768 :EIG00041: 1.1340380 1.1478688 1.1562420 1.3374645 1.3374645 :EIG00046: 1.3710570 1.4052062 1.4333485 1.4333485 1.4611253 :EIG00051: 1.5468058 1.5468058 1.6407711 1.6982313 1.7049763 :EIG00056: 1.7049763 1.7082868 1.7306972 1.7630458 1.8658598 :EIG00061: 1.9278222 1.9278222 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156787 0.211877 2.00000000 :BAN00023: 23 0.182669 0.226054 2.00000000 :BAN00024: 24 0.210607 0.293927 2.00000000 :BAN00025: 25 0.240820 0.293927 2.00000000 :BAN00026: 26 0.243295 0.326309 2.00000000 :BAN00027: 27 0.268406 0.331857 2.00000000 :BAN00028: 28 0.276724 0.376202 1.96683196 :BAN00029: 29 0.318843 0.402716 1.87590433 :BAN00030: 30 0.319920 0.415703 1.81705258 :BAN00031: 31 0.350599 0.473388 0.21943576 :BAN00032: 32 0.351150 0.486475 0.12076864 :BAN00033: 33 0.424441 0.592446 0.00000000 :BAN00034: 34 0.424530 0.592446 0.00000000 :BAN00035: 35 0.679302 0.857862 0.00000000 :BAN00036: 36 0.680615 0.877717 0.00000000 :BAN00037: 37 0.700540 0.915471 0.00000000 Energy to separate low and high energystates: -0.04353 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86943 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46419 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2640 0.0328 2.1650 4.3523 0.0000 1.3561 1.1939 1.3004 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: 0.0796 -0.4412 6.0618 -3.4822 0.0592 -0.4578 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2048 0.3050 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.331864 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7575 9.9764 0.0152 0.6059 1.1516 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1515 -0.3972 0.0144 -0.4428 9.9223 -2.2568 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: 0.1256 0.1512 1.7432 0.1789 0.0541 0.2633 0.0150 0.2959 :VZZ002: EFG INSIDE SPHERE 2 = -8.465483 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.980941172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415504218 Ry :2S 001: 2S -59.339243966 Ry :2PP001: 2P* -51.041434368 Ry :2P 001: 2P -50.124014721 Ry :3S 001: 3S -6.011541964 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.982 0.000 0.000 -849.982 :1S 002: 1S -2322.269051091 Ry :2S 002: 2S -355.325247892 Ry :2PP002: 2P* -332.850403910 Ry :2P 002: 2P -312.675461257 Ry :3S 002: 3S -70.069438398 Ry :3PP002: 3P* -60.831581848 Ry :3P 002: 3P -57.071271856 Ry :3DD002: 3D* -40.783144476 Ry :3D 002: 3D -39.996861243 Ry :4S 002: 4S -11.268824753 Ry :4PP002: 4P* -8.095062916 Ry :4P 002: 4P -7.381624932 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831106 0.000000 14883.083157 14888.914262 :RTO002: 2 114.744314 0.000000 226135.409842 226250.154156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3999143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2759085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021456 :DIS : CHARGE DISTANCE ( 0.0030454 for atom 1 spin 1) 0.0025955 :BIG check (qbig,qrms,qtot) 0.102D-02 0.186D-02 0.260D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002405 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005617 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9827 Expected 0.1146 Next 0.0392 All 0.9725 :INFO : Bounds 0.734D-01 0.200D+00 0.255D+01 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 0.983 PRED 0.115 NEXT 0.039 :INFO : DMIXM and Projections 0.734D-01 0.392D-01 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.445D-03 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.249D-02 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3995584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.274 0.000 0.000 -49.274 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 -49.274 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 -49.274000000 partial forces ------- FeTe.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40900E+00 :EFG001: EFG = -0.15680 *10**21 V / m**2 V20 TOT/SRF= -0.13579 0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07840 0.00000 0.00000 0.07840 0.00000 0.00000 0.00000 0.07840 0.00000 0.00000 0.07840 0.00000 0.00000 0.00000 -0.15680 0.00000 0.00000 -0.15680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10601E+00 :EFG002: EFG = -8.45751 *10**21 V / m**2 V20 TOT/SRF= -7.32441 0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22875 0.00000 0.00000 4.22875 0.00000 0.00000 0.00000 4.22875 0.00000 0.00000 4.22875 0.00000 0.00000 0.00000 -8.45751 0.00000 0.00000 -8.45751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.049 0.000 0.000 797.049 :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 0.4394683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394683E-03 :DEN : DENSITY INTEGRALS = -12809.215737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48592 0.64015 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21914 -0.48592 -0.73322 v5,v5c,v5x 0.12870 0.64015 -0.51145 :VZERY:v0,v0c,v0x -0.68520 0.00000 -0.68520 v5,v5c,v5x -0.68520 0.00000 -0.68520 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5230448 -3.5230448 -3.5157919 -3.5157919 -3.5152233 :EIG00006: -3.5136169 -2.2585242 -2.2584995 -2.2572923 -2.2572036 :EIG00011: -2.2570268 -2.2570268 -2.2567835 -2.2567835 -2.2556796 :EIG00016: -2.2556377 -0.4893603 -0.3864589 0.0064624 0.1551588 :EIG00021: 0.1902950 0.1902950 0.2092813 0.2781898 0.2781898 :EIG00026: 0.2888699 0.3208282 0.3763567 0.3920372 0.3920372 :EIG00031: 0.4201796 0.4577929 0.5924190 0.5924190 0.6903663 :EIG00036: 0.7946019 0.7975309 0.8614047 0.8614047 0.8680203 :EIG00041: 1.1340006 1.1478598 1.1562343 1.3374444 1.3374444 :EIG00046: 1.3710258 1.4051760 1.4333165 1.4333165 1.4610777 :EIG00051: 1.5467799 1.5467799 1.6406905 1.6981880 1.7049318 :EIG00056: 1.7049318 1.7082465 1.7306997 1.7629624 1.8658230 :EIG00061: 1.9278242 1.9278242 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156793 0.211890 2.00000000 :BAN00023: 23 0.182657 0.226180 2.00000000 :BAN00024: 24 0.210599 0.293942 2.00000000 :BAN00025: 25 0.240788 0.293942 2.00000000 :BAN00026: 26 0.243362 0.326343 2.00000000 :BAN00027: 27 0.268490 0.331869 2.00000000 :BAN00028: 28 0.276780 0.376366 1.96705189 :BAN00029: 29 0.318926 0.402732 1.87496005 :BAN00030: 30 0.320027 0.415711 1.81704829 :BAN00031: 31 0.350666 0.473403 0.22000574 :BAN00032: 32 0.351217 0.486481 0.12094977 :BAN00033: 33 0.424509 0.592419 0.00000000 :BAN00034: 34 0.424596 0.592419 0.00000000 :BAN00035: 35 0.679281 0.857836 0.00000000 :BAN00036: 36 0.680593 0.877688 0.00000000 :BAN00037: 37 0.700564 0.915449 0.00000000 Energy to separate low and high energystates: -0.04354 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86954 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46426 :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: 0.4487 6.5174 6.2631 0.0328 2.1651 4.3523 0.0000 1.3562 1.1933 1.3001 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2039 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.370827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029178 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7579 9.9764 0.0152 0.6060 1.1519 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0144 -0.4429 9.9223 -2.2570 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: 0.1255 0.1512 1.7436 0.1789 0.0541 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.454694 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981542839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415380137 Ry :2S 001: 2S -59.339162951 Ry :2PP001: 2P* -51.041350602 Ry :2P 001: 2P -50.123931194 Ry :3S 001: 3S -6.011424217 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.199 0.000 0.000 -847.199 :1S 002: 1S -2322.269164254 Ry :2S 002: 2S -355.325386453 Ry :2PP002: 2P* -332.850537472 Ry :2P 002: 2P -312.675596294 Ry :3S 002: 3S -70.069605481 Ry :3PP002: 3P* -60.831747902 Ry :3P 002: 3P -57.071438397 Ry :3DD002: 3D* -40.783309051 Ry :3D 002: 3D -39.997026085 Ry :4S 002: 4S -11.268970899 Ry :4PP002: 4P* -8.095206282 Ry :4P 002: 4P -7.381766265 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830692 0.000000 14883.081920 14888.912612 :RTO002: 2 114.748818 0.000000 226135.411523 226250.160341 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0268492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3995584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026305 :DIS : CHARGE DISTANCE ( 0.0039333 for atom 1 spin 1) 0.0032819 :BIG check (qbig,qrms,qtot) 0.131D-02 0.237D-02 0.328D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37558 DISTAN 0.0002804 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007259 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.2307 Expected 0.0392 Next 0.0293 All 1.2882 :INFO : Bounds 0.570D-01 0.200D+00 0.342D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.126 RED 1.231 PRED 0.039 NEXT 0.029 :INFO : DMIXM and Projections 0.570D-01 0.293D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.410D-03 ANGLE= 144.6 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.249D-02 ANGLE= 111.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3995236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.150 0.000 0.000 -50.150 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 -50.150 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 -50.150000000 partial forces ------- FeTe.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40902E+00 :EFG001: EFG = -0.15123 *10**21 V / m**2 V20 TOT/SRF= -0.13096 0.01096 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07561 0.00000 0.00000 0.07561 0.00000 0.00000 0.00000 0.07561 0.00000 0.00000 0.07561 0.00000 0.00000 0.00000 -0.15123 0.00000 0.00000 -0.15123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10600E+00 :EFG002: EFG = -8.45927 *10**21 V / m**2 V20 TOT/SRF= -7.32594 0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22963 0.00000 0.00000 4.22963 0.00000 0.00000 0.00000 4.22963 0.00000 0.00000 4.22963 0.00000 0.00000 0.00000 -8.45927 0.00000 0.00000 -8.45927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.979 0.000 0.000 795.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451202E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451202E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4395129E-03 :DEN : DENSITY INTEGRALS = -12809.216753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48588 0.64013 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21910 -0.48588 -0.73322 v5,v5c,v5x 0.12868 0.64013 -0.51145 :VZERY:v0,v0c,v0x -0.68520 0.00000 -0.68520 v5,v5c,v5x -0.68520 0.00000 -0.68520 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5230112 -3.5230112 -3.5157582 -3.5157582 -3.5152090 :EIG00006: -3.5136026 -2.2585345 -2.2585098 -2.2573027 -2.2572139 :EIG00011: -2.2570364 -2.2570364 -2.2567932 -2.2567932 -2.2556891 :EIG00016: -2.2556473 -0.4893633 -0.3864634 0.0064654 0.1551823 :EIG00021: 0.1903097 0.1903097 0.2093147 0.2781979 0.2781979 :EIG00026: 0.2888814 0.3208429 0.3763919 0.3920492 0.3920492 :EIG00031: 0.4202148 0.4577879 0.5924186 0.5924186 0.6903691 :EIG00036: 0.7946104 0.7975309 0.8614109 0.8614109 0.8680179 :EIG00041: 1.1340002 1.1478599 1.1562315 1.3374509 1.3374509 :EIG00046: 1.3710169 1.4051710 1.4333101 1.4333101 1.4610785 :EIG00051: 1.5467783 1.5467783 1.6406849 1.6981815 1.7049292 :EIG00056: 1.7049292 1.7082518 1.7307019 1.7629630 1.8658249 :EIG00061: 1.9278268 1.9278268 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156800 0.211896 2.00000000 :BAN00023: 23 0.182663 0.226211 2.00000000 :BAN00024: 24 0.210601 0.293955 2.00000000 :BAN00025: 25 0.240788 0.293955 2.00000000 :BAN00026: 26 0.243384 0.326360 2.00000000 :BAN00027: 27 0.268516 0.331876 2.00000000 :BAN00028: 28 0.276801 0.376401 1.96709249 :BAN00029: 29 0.318952 0.402743 1.87479676 :BAN00030: 30 0.320055 0.415721 1.81703202 :BAN00031: 31 0.350688 0.473411 0.22009963 :BAN00032: 32 0.351239 0.486486 0.12097910 :BAN00033: 33 0.424526 0.592419 0.00000000 :BAN00034: 34 0.424613 0.592419 0.00000000 :BAN00035: 35 0.679283 0.857835 0.00000000 :BAN00036: 36 0.680595 0.877689 0.00000000 :BAN00037: 37 0.700570 0.915454 0.00000000 Energy to separate low and high energystates: -0.04353 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86956 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2630 0.0328 2.1651 4.3523 0.0000 1.3562 1.1932 1.3000 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2038 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.375699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029274 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7580 9.9764 0.0152 0.6061 1.1520 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0144 -0.4429 9.9223 -2.2570 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: 0.1255 0.1512 1.7437 0.1789 0.0541 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.453382 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981076549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415360796 Ry :2S 001: 2S -59.339145551 Ry :2PP001: 2P* -51.041333147 Ry :2P 001: 2P -50.123913739 Ry :3S 001: 3S -6.011397197 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.397 0.000 0.000 -846.397 :1S 002: 1S -2322.269148256 Ry :2S 002: 2S -355.325375872 Ry :2PP002: 2P* -332.850525683 Ry :2P 002: 2P -312.675584860 Ry :3S 002: 3S -70.069605519 Ry :3PP002: 3P* -60.831747508 Ry :3P 002: 3P -57.071438401 Ry :3DD002: 3D* -40.783307823 Ry :3D 002: 3D -39.997025005 Ry :4S 002: 4S -11.268979351 Ry :4PP002: 4P* -8.095215062 Ry :4P 002: 4P -7.381775343 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830503 0.000000 14883.081998 14888.912501 :RTO002: 2 114.749111 0.000000 226135.410410 226250.159520 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0269451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3995236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027476 :DIS : CHARGE DISTANCE ( 0.0040928 for atom 1 spin 1) 0.0034202 :BIG check (qbig,qrms,qtot) 0.136D-02 0.246D-02 0.342D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37553 DISTAN 0.0002931 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007550 :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 1.0427 Expected 0.0293 Next 0.0293 All 1.0403 :INFO : Bounds 0.548D-01 0.200D+00 0.341D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 1.043 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.548D-01 0.293D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.419D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.619D-03 |PRATT|= 0.249D-02 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3995898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.418 0.000 0.000 -50.418 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 -50.418 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 -50.418000000 partial forces ------- FeTe.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40901E+00 :EFG001: EFG = -0.15527 *10**21 V / m**2 V20 TOT/SRF= -0.13447 0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07764 0.00000 0.00000 0.07764 0.00000 0.00000 0.00000 0.07764 0.00000 0.00000 0.07764 0.00000 0.00000 0.00000 -0.15527 0.00000 0.00000 -0.15527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10601E+00 :EFG002: EFG = -8.45596 *10**21 V / m**2 V20 TOT/SRF= -7.32308 0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22798 0.00000 0.00000 4.22798 0.00000 0.00000 0.00000 4.22798 0.00000 0.00000 4.22798 0.00000 0.00000 0.00000 -8.45596 0.00000 0.00000 -8.45596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.524 0.000 0.000 797.524 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394723E-03 :DEN : DENSITY INTEGRALS = -12809.215620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48592 0.64015 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21914 -0.48592 -0.73323 v5,v5c,v5x 0.12870 0.64015 -0.51145 :VZERY:v0,v0c,v0x -0.68520 0.00000 -0.68520 v5,v5c,v5x -0.68520 0.00000 -0.68520 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5230423 -3.5230423 -3.5157894 -3.5157894 -3.5152284 :EIG00006: -3.5136220 -2.2585271 -2.2585023 -2.2572951 -2.2572063 :EIG00011: -2.2570295 -2.2570295 -2.2567862 -2.2567862 -2.2556822 :EIG00016: -2.2556403 -0.4893610 -0.3864602 0.0064640 0.1551624 :EIG00021: 0.1902940 0.1902940 0.2092851 0.2781888 0.2781888 :EIG00026: 0.2888674 0.3208251 0.3763605 0.3920366 0.3920366 :EIG00031: 0.4201830 0.4577931 0.5924173 0.5924173 0.6903666 :EIG00036: 0.7946030 0.7975298 0.8614070 0.8614070 0.8680187 :EIG00041: 1.1340007 1.1478613 1.1562342 1.3374460 1.3374460 :EIG00046: 1.3710260 1.4051758 1.4333160 1.4333160 1.4610778 :EIG00051: 1.5467801 1.5467801 1.6406900 1.6981867 1.7049321 :EIG00056: 1.7049321 1.7082471 1.7307003 1.7629629 1.8658246 :EIG00061: 1.9278256 1.9278256 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156795 0.211891 2.00000000 :BAN00023: 23 0.182656 0.226183 2.00000000 :BAN00024: 24 0.210598 0.293941 2.00000000 :BAN00025: 25 0.240788 0.293941 2.00000000 :BAN00026: 26 0.243363 0.326340 2.00000000 :BAN00027: 27 0.268493 0.331867 2.00000000 :BAN00028: 28 0.276780 0.376370 1.96705585 :BAN00029: 29 0.318927 0.402731 1.87492082 :BAN00030: 30 0.320029 0.415710 1.81704713 :BAN00031: 31 0.350665 0.473403 0.22002704 :BAN00032: 32 0.351216 0.486480 0.12094915 :BAN00033: 33 0.424508 0.592417 0.00000000 :BAN00034: 34 0.424595 0.592417 0.00000000 :BAN00035: 35 0.679281 0.857836 0.00000000 :BAN00036: 36 0.680593 0.877689 0.00000000 :BAN00037: 37 0.700565 0.915450 0.00000000 Energy to separate low and high energystates: -0.04354 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86954 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2631 0.0328 2.1651 4.3523 0.0000 1.3562 1.1933 1.3000 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2039 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.372909 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7579 9.9764 0.0152 0.6060 1.1519 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0144 -0.4429 9.9223 -2.2570 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: 0.1255 0.1512 1.7436 0.1789 0.0541 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.454541 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981593136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415374305 Ry :2S 001: 2S -59.339159285 Ry :2PP001: 2P* -51.041346574 Ry :2P 001: 2P -50.123927199 Ry :3S 001: 3S -6.011424306 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.571 0.000 0.000 -847.571 :1S 002: 1S -2322.269166413 Ry :2S 002: 2S -355.325388314 Ry :2PP002: 2P* -332.850539374 Ry :2P 002: 2P -312.675598183 Ry :3S 002: 3S -70.069607418 Ry :3PP002: 3P* -60.831749833 Ry :3P 002: 3P -57.071440344 Ry :3DD002: 3D* -40.783310953 Ry :3D 002: 3D -39.997027991 Ry :4S 002: 4S -11.268973624 Ry :4PP002: 4P* -8.095209025 Ry :4P 002: 4P -7.381769026 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830667 0.000000 14883.081857 14888.912524 :RTO002: 2 114.748934 0.000000 226135.411446 226250.160380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0268570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3995898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026411 :DIS : CHARGE DISTANCE ( 0.0039262 for atom 1 spin 1) 0.0032837 :BIG check (qbig,qrms,qtot) 0.131D-02 0.237D-02 0.328D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002826 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007264 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.9633 Expected 0.0293 Next 0.0314 All 0.9621 :INFO : Bounds 0.570D-01 0.200D+00 0.319D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.191 RED 0.963 PRED 0.029 NEXT 0.031 :INFO : DMIXM and Projections 0.570D-01 0.314D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.420D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.395D-03 |PRATT|= 0.249D-02 ANGLE= 94.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3995447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.047 0.000 0.000 -50.047 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.047000000 partial forces ------- FeTe.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40901E+00 :EFG001: EFG = -0.15247 *10**21 V / m**2 V20 TOT/SRF= -0.13204 0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07623 0.00000 0.00000 0.07623 0.00000 0.00000 0.00000 0.07623 0.00000 0.00000 0.07623 0.00000 0.00000 0.00000 -0.15247 0.00000 0.00000 -0.15247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10601E+00 :EFG002: EFG = -8.46069 *10**21 V / m**2 V20 TOT/SRF= -7.32717 0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23034 0.00000 0.00000 4.23034 0.00000 0.00000 0.00000 4.23034 0.00000 0.00000 4.23034 0.00000 0.00000 0.00000 -8.46069 0.00000 0.00000 -8.46069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.722 0.000 0.000 796.722 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394895E-03 :DEN : DENSITY INTEGRALS = -12809.215960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48591 0.64016 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21913 -0.48591 -0.73322 v5,v5c,v5x 0.12870 0.64016 -0.51145 :VZERY:v0,v0c,v0x -0.68520 0.00000 -0.68520 v5,v5c,v5x -0.68520 0.00000 -0.68520 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5230375 -3.5230375 -3.5157846 -3.5157846 -3.5152231 :EIG00006: -3.5136167 -2.2585291 -2.2585043 -2.2572972 -2.2572085 :EIG00011: -2.2570312 -2.2570312 -2.2567879 -2.2567879 -2.2556837 :EIG00016: -2.2556419 -0.4893623 -0.3864616 0.0064630 0.1551633 :EIG00021: 0.1902961 0.1902961 0.2092884 0.2781900 0.2781900 :EIG00026: 0.2888712 0.3208297 0.3763642 0.3920381 0.3920381 :EIG00031: 0.4201875 0.4577930 0.5924177 0.5924177 0.6903666 :EIG00036: 0.7946044 0.7975302 0.8614060 0.8614060 0.8680187 :EIG00041: 1.1340014 1.1478605 1.1562340 1.3374445 1.3374445 :EIG00046: 1.3710239 1.4051743 1.4333151 1.4333151 1.4610754 :EIG00051: 1.5467799 1.5467799 1.6406947 1.6981867 1.7049312 :EIG00056: 1.7049312 1.7082468 1.7306998 1.7629659 1.8658238 :EIG00061: 1.9278238 1.9278238 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156795 0.211891 2.00000000 :BAN00023: 23 0.182657 0.226186 2.00000000 :BAN00024: 24 0.210599 0.293943 2.00000000 :BAN00025: 25 0.240788 0.293943 2.00000000 :BAN00026: 26 0.243366 0.326345 2.00000000 :BAN00027: 27 0.268495 0.331870 2.00000000 :BAN00028: 28 0.276783 0.376373 1.96705988 :BAN00029: 29 0.318931 0.402733 1.87491104 :BAN00030: 30 0.320032 0.415711 1.81704465 :BAN00031: 31 0.350669 0.473404 0.22002933 :BAN00032: 32 0.351220 0.486481 0.12095511 :BAN00033: 33 0.424512 0.592418 0.00000000 :BAN00034: 34 0.424599 0.592418 0.00000000 :BAN00035: 35 0.679282 0.857836 0.00000000 :BAN00036: 36 0.680594 0.877689 0.00000000 :BAN00037: 37 0.700566 0.915450 0.00000000 Energy to separate low and high energystates: -0.04354 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86954 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4487 6.5174 6.2631 0.0328 2.1651 4.3523 0.0000 1.3562 1.1933 1.3000 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2039 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.372740 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7579 9.9764 0.0152 0.6060 1.1519 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0144 -0.4429 9.9223 -2.2570 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: 0.1255 0.1512 1.7436 0.1789 0.0541 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.454047 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981531673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415371086 Ry :2S 001: 2S -59.339160133 Ry :2PP001: 2P* -51.041347031 Ry :2P 001: 2P -50.123927683 Ry :3S 001: 3S -6.011419445 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.910 0.000 0.000 -846.910 :1S 002: 1S -2322.269152225 Ry :2S 002: 2S -355.325378998 Ry :2PP002: 2P* -332.850529026 Ry :2P 002: 2P -312.675588139 Ry :3S 002: 3S -70.069605938 Ry :3PP002: 3P* -60.831748045 Ry :3P 002: 3P -57.071438800 Ry :3DD002: 3D* -40.783308609 Ry :3D 002: 3D -39.997025745 Ry :4S 002: 4S -11.268975117 Ry :4PP002: 4P* -8.095210575 Ry :4P 002: 4P -7.381770646 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830660 0.000000 14883.081892 14888.912552 :RTO002: 2 114.749080 0.000000 226135.410898 226250.159979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0268707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3995447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026656 :DIS : CHARGE DISTANCE ( 0.0039683 for atom 1 spin 1) 0.0033169 :BIG check (qbig,qrms,qtot) 0.132D-02 0.239D-02 0.332D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37560 DISTAN 0.0002836 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007316 :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.0053 Expected 0.0314 Next 0.0327 All 1.0071 :INFO : Bounds 0.566D-01 0.200D+00 0.306D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.326 RED 1.005 PRED 0.031 NEXT 0.033 :INFO : DMIXM and Projections 0.566D-01 0.327D-01 :DIRP : |BROYD|= 0.927D-04 |PRATT|= 0.432D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.489D-03 |PRATT|= 0.249D-02 ANGLE= 94.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3995407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.188 0.000 0.000 -50.188 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.188 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.188000000 partial forces ------- FeTe.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40899E+00 :EFG001: EFG = -0.15604 *10**21 V / m**2 V20 TOT/SRF= -0.13514 0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.07802 0.00000 0.00000 0.07802 0.00000 0.00000 0.00000 0.07802 0.00000 0.00000 0.07802 0.00000 0.00000 0.00000 -0.15604 0.00000 0.00000 -0.15604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10601E+00 :EFG002: EFG = -8.45888 *10**21 V / m**2 V20 TOT/SRF= -7.32560 0.01371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22944 0.00000 0.00000 4.22944 0.00000 0.00000 0.00000 4.22944 0.00000 0.00000 4.22944 0.00000 0.00000 0.00000 -8.45888 0.00000 0.00000 -8.45888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.971 0.000 0.000 797.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394940E-03 :DEN : DENSITY INTEGRALS = -12809.216262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48594 0.64017 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21915 -0.48594 -0.73322 v5,v5c,v5x 0.12872 0.64017 -0.51145 :VZERY:v0,v0c,v0x -0.68520 0.00000 -0.68520 v5,v5c,v5x -0.68520 0.00000 -0.68520 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5230523 -3.5230523 -3.5157994 -3.5157994 -3.5152247 :EIG00006: -3.5136183 -2.2585221 -2.2584974 -2.2572903 -2.2572015 :EIG00011: -2.2570249 -2.2570249 -2.2567816 -2.2567816 -2.2556776 :EIG00016: -2.2556358 -0.4893629 -0.3864615 0.0064602 0.1551493 :EIG00021: 0.1902886 0.1902886 0.2092694 0.2781854 0.2781854 :EIG00026: 0.2888674 0.3208241 0.3763469 0.3920333 0.3920333 :EIG00031: 0.4201695 0.4577969 0.5924194 0.5924194 0.6903617 :EIG00036: 0.7945979 0.7975303 0.8614008 0.8614008 0.8680186 :EIG00041: 1.1340009 1.1478609 1.1562362 1.3374381 1.3374381 :EIG00046: 1.3710299 1.4051779 1.4333193 1.4333193 1.4610727 :EIG00051: 1.5467807 1.5467807 1.6406952 1.6981903 1.7049318 :EIG00056: 1.7049318 1.7082411 1.7306988 1.7629606 1.8658211 :EIG00061: 1.9278228 1.9278228 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156790 0.211889 2.00000000 :BAN00023: 23 0.182654 0.226169 2.00000000 :BAN00024: 24 0.210598 0.293936 2.00000000 :BAN00025: 25 0.240787 0.293936 2.00000000 :BAN00026: 26 0.243355 0.326338 2.00000000 :BAN00027: 27 0.268480 0.331868 2.00000000 :BAN00028: 28 0.276772 0.376356 1.96703788 :BAN00029: 29 0.318919 0.402728 1.87499820 :BAN00030: 30 0.320018 0.415705 1.81705473 :BAN00031: 31 0.350661 0.473402 0.21996714 :BAN00032: 32 0.351211 0.486480 0.12094205 :BAN00033: 33 0.424505 0.592419 0.00000000 :BAN00034: 34 0.424592 0.592419 0.00000000 :BAN00035: 35 0.679282 0.857836 0.00000000 :BAN00036: 36 0.680594 0.877688 0.00000000 :BAN00037: 37 0.700563 0.915445 0.00000000 Energy to separate low and high energystates: -0.04354 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86953 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4488 6.5174 6.2632 0.0328 2.1651 4.3524 0.0000 1.3562 1.1933 1.3001 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: 0.0796 -0.4413 6.0618 -3.4821 0.0592 -0.4579 0.0064 -0.7426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3692 0.1304 0.4556 0.1837 6.2040 0.3051 0.0265 0.2268 :VZZ001: EFG INSIDE SPHERE 1 = -0.369295 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7579 9.9764 0.0152 0.6060 1.1519 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1516 -0.3972 0.0144 -0.4429 9.9223 -2.2570 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: 0.1256 0.1512 1.7435 0.1789 0.0542 0.2634 0.0150 0.2960 :VZZ002: EFG INSIDE SPHERE 2 = -8.454578 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.981710589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415361921 Ry :2S 001: 2S -59.339157373 Ry :2PP001: 2P* -51.041343351 Ry :2P 001: 2P -50.123924087 Ry :3S 001: 3S -6.011429276 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.819 0.000 0.000 -847.819 :1S 002: 1S -2322.269149054 Ry :2S 002: 2S -355.325374717 Ry :2PP002: 2P* -332.850525000 Ry :2P 002: 2P -312.675584039 Ry :3S 002: 3S -70.069599597 Ry :3PP002: 3P* -60.831741783 Ry :3P 002: 3P -57.071432477 Ry :3DD002: 3D* -40.783302504 Ry :3D 002: 3D -39.997019614 Ry :4S 002: 4S -11.268968300 Ry :4PP002: 4P* -8.095203790 Ry :4P 002: 4P -7.381763877 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830804 0.000000 14883.081626 14888.912430 :RTO002: 2 114.749042 0.000000 226135.410999 226250.160041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0268235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3995407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0239838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026137 :DIS : CHARGE DISTANCE ( 0.0039134 for atom 1 spin 1) 0.0032635 :BIG check (qbig,qrms,qtot) 0.130D-02 0.235D-02 0.326D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37559 DISTAN 0.0002776 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007233 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9838 Expected 0.0327 Next 0.1620 All 0.9882 :INFO : Bounds 0.572D-01 0.200D+00 0.617D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 0.984 PRED 0.033 NEXT 0.162 :INFO : DMIXM and Projections 0.572D-01 0.162D+00 :DIRP : |BROYD|= 0.338D-02 |PRATT|= 0.482D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.250D-02 ANGLE= 63.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4003839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.848 0.000 0.000 -49.848 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 -49.848 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 -49.848000000 partial forces ------- FeTe.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26309 *10**21 V / m**2 V20 TOT/SRF= -0.22784 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 0.13154 0.00000 0.00000 0.13154 0.00000 0.00000 0.00000 0.13154 0.00000 0.00000 0.13154 0.00000 0.00000 0.00000 -0.26309 0.00000 0.00000 -0.26309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10623E+00 :EFG002: EFG = -8.41047 *10**21 V / m**2 V20 TOT/SRF= -7.28368 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 4.20523 0.00000 0.00000 4.20523 0.00000 0.00000 0.00000 4.20523 0.00000 0.00000 4.20523 0.00000 0.00000 0.00000 -8.41047 0.00000 0.00000 -8.41047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.256 0.000 0.000 821.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391206E-03 :DEN : DENSITY INTEGRALS = -12809.208916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48685 0.64061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22011 -0.48685 -0.73327 v5,v5c,v5x 0.12915 0.64061 -0.51146 :VZERY:v0,v0c,v0x -0.68522 0.00000 -0.68522 v5,v5c,v5x -0.68522 0.00000 -0.68522 :VZERX:v0,v0c,v0x 0.01063 0.71206 -0.70143 v5,v5c,v5x 0.01063 0.71206 -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)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238349 -3.5238349 -3.5165852 -3.5165852 -3.5155889 :EIG00006: -3.5139830 -2.2582181 -2.2581933 -2.2569846 -2.2568955 :EIG00011: -2.2567428 -2.2567428 -2.2564994 -2.2564994 -2.2553989 :EIG00016: -2.2553571 -0.4892817 -0.3863460 0.0064031 0.1546358 :EIG00021: 0.1899569 0.1899569 0.2085221 0.2780048 0.2780048 :EIG00026: 0.2885860 0.3204723 0.3755461 0.3917562 0.3917562 :EIG00031: 0.4193556 0.4579121 0.5924200 0.5924200 0.6903322 :EIG00036: 0.7944289 0.7975212 0.8612837 0.8612837 0.8680838 :EIG00041: 1.1340236 1.1478650 1.1562829 1.3373200 1.3373200 :EIG00046: 1.3712172 1.4052854 1.4334565 1.4334565 1.4610798 :EIG00051: 1.5468220 1.5468220 1.6408682 1.6983282 1.7050077 :EIG00056: 1.7050077 1.7081562 1.7306424 1.7630125 1.8658093 :EIG00061: 1.9277627 1.9277627 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156646 0.211762 2.00000000 :BAN00023: 23 0.182538 0.225648 2.00000000 :BAN00024: 24 0.210540 0.293643 2.00000000 :BAN00025: 25 0.240796 0.293643 2.00000000 :BAN00026: 26 0.242863 0.325933 2.00000000 :BAN00027: 27 0.267904 0.331678 2.00000000 :BAN00028: 28 0.276302 0.375555 1.96608988 :BAN00029: 29 0.318344 0.402478 1.87860163 :BAN00030: 30 0.319374 0.415468 1.81730717 :BAN00031: 31 0.350143 0.473221 0.21781098 :BAN00032: 32 0.350696 0.486348 0.12019034 :BAN00033: 33 0.424082 0.592420 0.00000000 :BAN00034: 34 0.424174 0.592420 0.00000000 :BAN00035: 35 0.679245 0.857862 0.00000000 :BAN00036: 36 0.680564 0.877695 0.00000000 :BAN00037: 37 0.700422 0.915343 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46379 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4490 6.5175 6.2672 0.0328 2.1650 4.3525 0.0000 1.3561 1.1955 1.3012 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3693 0.1302 0.4556 0.1835 6.2079 0.3046 0.0265 0.2265 :VZZ001: EFG INSIDE SPHERE 1 = -0.264901 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7558 9.9764 0.0152 0.6054 1.1504 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1510 1.7414 0.1787 0.0541 0.2628 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.486780 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.991186060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2276344433 = 26.0779225609 sum_i Sigma_oo(i)*n(i)/2= 81.3136608931 *n/2= 81.3212627228 :EORB -0.748749612398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415777152 Ry :2S 001: 2S -59.339598690 Ry :2PP001: 2P* -51.041776394 Ry :2P 001: 2P -50.124357911 Ry :3S 001: 3S -6.012075476 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.982 0.000 0.000 -864.982 :1S 002: 1S -2322.269173025 Ry :2S 002: 2S -355.325316351 Ry :2PP002: 2P* -332.850484584 Ry :2P 002: 2P -312.675538353 Ry :3S 002: 3S -70.069394052 Ry :3PP002: 3P* -60.831542112 Ry :3P 002: 3P -57.071227733 Ry :3DD002: 3D* -40.783113895 Ry :3D 002: 3D -39.996829047 Ry :4S 002: 4S -11.268680497 Ry :4PP002: 4P* -8.094914624 Ry :4P 002: 4P -7.381473024 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.834634 0.000000 14883.080543 14888.915176 :RTO002: 2 114.740839 0.000000 226135.422483 226250.163321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3943410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4003839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002224 :DIS : CHARGE DISTANCE ( 0.0002224 for atom 2 spin 1) 0.0002192 :BIG check (qbig,qrms,qtot) 0.741D-04 0.155D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37695 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000891 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.3388 Expected 0.1620 Next 0.9900 All 0.1448 :INFO : Bounds 0.114D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 0.339 PRED 0.162 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.409D-03 |PRATT|= 0.347D-03 ANGLE= 9.1 DEGREES :DIRB : |BROYD|= 0.716D-03 |PRATT|= 0.637D-03 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4003427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.726 0.000 0.000 -43.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -43.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -43.726000000 partial forces ------- FeTe.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26179 *10**21 V / m**2 V20 TOT/SRF= -0.22671 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 0.13089 0.00000 0.00000 0.13089 0.00000 0.00000 0.00000 0.13089 0.00000 0.00000 0.13089 0.00000 0.00000 0.00000 -0.26179 0.00000 0.00000 -0.26179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.41529 *10**21 V / m**2 V20 TOT/SRF= -7.28785 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 4.20764 0.00000 0.00000 4.20764 0.00000 0.00000 0.00000 4.20764 0.00000 0.00000 4.20764 0.00000 0.00000 0.00000 -8.41529 0.00000 0.00000 -8.41529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.247 0.000 0.000 817.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390728E-03 :DEN : DENSITY INTEGRALS = -12809.212873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48683 0.64059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22010 -0.48683 -0.73326 v5,v5c,v5x 0.12913 0.64059 -0.51146 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01063 0.71205 -0.70142 v5,v5c,v5x 0.01063 0.71205 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238262 -3.5238262 -3.5165765 -3.5165765 -3.5155790 :EIG00006: -3.5139730 -2.2582074 -2.2581827 -2.2569740 -2.2568850 :EIG00011: -2.2567300 -2.2567300 -2.2564866 -2.2564866 -2.2553855 :EIG00016: -2.2553437 -0.4892777 -0.3863401 0.0064005 0.1546402 :EIG00021: 0.1899638 0.1899638 0.2085278 0.2780100 0.2780100 :EIG00026: 0.2885905 0.3204794 0.3755536 0.3917604 0.3917604 :EIG00031: 0.4193624 0.4579046 0.5924218 0.5924218 0.6903350 :EIG00036: 0.7944312 0.7975213 0.8612807 0.8612807 0.8680841 :EIG00041: 1.1340190 1.1478598 1.1562798 1.3373208 1.3373208 :EIG00046: 1.3712152 1.4052836 1.4334548 1.4334548 1.4610833 :EIG00051: 1.5468192 1.5468192 1.6408526 1.6983251 1.7050038 :EIG00056: 1.7050038 1.7081584 1.7306422 1.7630031 1.8658062 :EIG00061: 1.9277615 1.9277615 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156646 0.211761 2.00000000 :BAN00023: 23 0.182542 0.225651 2.00000000 :BAN00024: 24 0.210540 0.293650 2.00000000 :BAN00025: 25 0.240796 0.293650 2.00000000 :BAN00026: 26 0.242868 0.325941 2.00000000 :BAN00027: 27 0.267910 0.331679 2.00000000 :BAN00028: 28 0.276307 0.375563 1.96610216 :BAN00029: 29 0.318351 0.402483 1.87857445 :BAN00030: 30 0.319382 0.415473 1.81730143 :BAN00031: 31 0.350151 0.473223 0.21782294 :BAN00032: 32 0.350703 0.486349 0.12019902 :BAN00033: 33 0.424087 0.592422 0.00000000 :BAN00034: 34 0.424179 0.592422 0.00000000 :BAN00035: 35 0.679242 0.857858 0.00000000 :BAN00036: 36 0.680561 0.877692 0.00000000 :BAN00037: 37 0.700421 0.915342 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5179 6.2638 0.0328 2.1651 4.3529 0.0000 1.3538 1.1941 1.2999 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2045 0.3046 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.290150 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7566 9.9765 0.0152 0.6056 1.1510 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1509 1.7422 0.1786 0.0542 0.2628 0.0150 0.2954 :VZZ002: EFG INSIDE SPHERE 2 = -8.459708 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.991614711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415718579 Ry :2S 001: 2S -59.339572704 Ry :2PP001: 2P* -51.041746645 Ry :2P 001: 2P -50.124328499 Ry :3S 001: 3S -6.012066159 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.945 0.000 0.000 -861.945 :1S 002: 1S -2322.269096367 Ry :2S 002: 2S -355.325256552 Ry :2PP002: 2P* -332.850421344 Ry :2P 002: 2P -312.675476135 Ry :3S 002: 3S -70.069361176 Ry :3PP002: 3P* -60.831508135 Ry :3P 002: 3P -57.071194733 Ry :3DD002: 3D* -40.783077985 Ry :3D 002: 3D -39.996793503 Ry :4S 002: 4S -11.268665575 Ry :4PP002: 4P* -8.094900221 Ry :4P 002: 4P -7.381459133 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835913 0.000000 14883.079711 14888.915624 :RTO002: 2 114.737798 0.000000 226135.420045 226250.157843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3983683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4003427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009826 :DIS : CHARGE DISTANCE ( 0.0033710 for atom 1 spin 1) 0.0021768 :BIG check (qbig,qrms,qtot) 0.112D-02 0.176D-02 0.218D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37683 DISTAN 0.0001231 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0005993 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 4.8050 Expected 0.9900 Next 0.1753 All 5.6212 :INFO : Bounds 0.505D-01 0.200D+00 0.570D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 4.805 PRED 0.990 NEXT 0.175 :INFO : DMIXM and Projections 0.505D-01 0.175D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.170D-03 ANGLE= 126.7 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.180D-02 ANGLE= 89.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4003714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.280032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.698 0.000 0.000 -44.698 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 -44.698 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 -44.698000000 partial forces ------- FeTe.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26315 *10**21 V / m**2 V20 TOT/SRF= -0.22789 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 0.13157 0.00000 0.00000 0.13157 0.00000 0.00000 0.00000 0.13157 0.00000 0.00000 0.13157 0.00000 0.00000 0.00000 -0.26315 0.00000 0.00000 -0.26315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.41376 *10**21 V / m**2 V20 TOT/SRF= -7.28653 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 4.20688 0.00000 0.00000 4.20688 0.00000 0.00000 0.00000 4.20688 0.00000 0.00000 4.20688 0.00000 0.00000 0.00000 -8.41376 0.00000 0.00000 -8.41376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.673 0.000 0.000 819.673 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390847E-03 :DEN : DENSITY INTEGRALS = -12809.210133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48686 0.64061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22012 -0.48686 -0.73326 v5,v5c,v5x 0.12915 0.64061 -0.51146 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01063 0.71205 -0.70142 v5,v5c,v5x 0.01063 0.71205 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238502 -3.5238502 -3.5166006 -3.5166006 -3.5155987 :EIG00006: -3.5139928 -2.2582101 -2.2581853 -2.2569767 -2.2568876 :EIG00011: -2.2567337 -2.2567337 -2.2564903 -2.2564903 -2.2553895 :EIG00016: -2.2553477 -0.4892800 -0.3863428 0.0063990 0.1546244 :EIG00021: 0.1899491 0.1899491 0.2085061 0.2780002 0.2780002 :EIG00026: 0.2885776 0.3204629 0.3755301 0.3917488 0.3917488 :EIG00031: 0.4193390 0.4579100 0.5924183 0.5924183 0.6903304 :EIG00036: 0.7944240 0.7975186 0.8612780 0.8612780 0.8680826 :EIG00041: 1.1340195 1.1478616 1.1562817 1.3373154 1.3373154 :EIG00046: 1.3712203 1.4052859 1.4334580 1.4334580 1.4610793 :EIG00051: 1.5468201 1.5468201 1.6408620 1.6983282 1.7050056 :EIG00056: 1.7050056 1.7081522 1.7306398 1.7630056 1.8658053 :EIG00061: 1.9277596 1.9277596 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156641 0.211757 2.00000000 :BAN00023: 23 0.182535 0.225647 2.00000000 :BAN00024: 24 0.210536 0.293636 2.00000000 :BAN00025: 25 0.240794 0.293636 2.00000000 :BAN00026: 26 0.242851 0.325923 2.00000000 :BAN00027: 27 0.267891 0.331671 2.00000000 :BAN00028: 28 0.276290 0.375539 1.96607505 :BAN00029: 29 0.318331 0.402472 1.87865794 :BAN00030: 30 0.319360 0.415462 1.81731293 :BAN00031: 31 0.350131 0.473216 0.21777686 :BAN00032: 32 0.350683 0.486343 0.12017723 :BAN00033: 33 0.424072 0.592418 0.00000000 :BAN00034: 34 0.424164 0.592418 0.00000000 :BAN00035: 35 0.679240 0.857859 0.00000000 :BAN00036: 36 0.680560 0.877692 0.00000000 :BAN00037: 37 0.700417 0.915337 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5179 6.2639 0.0328 2.1651 4.3529 0.0000 1.3539 1.1942 1.2999 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1301 0.4561 0.1834 6.2046 0.3046 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.289279 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7565 9.9765 0.0152 0.6056 1.1510 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1509 1.7421 0.1786 0.0542 0.2627 0.0150 0.2954 :VZZ002: EFG INSIDE SPHERE 2 = -8.460392 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.992260894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415755314 Ry :2S 001: 2S -59.339599605 Ry :2PP001: 2P* -51.041774626 Ry :2P 001: 2P -50.124356382 Ry :3S 001: 3S -6.012089042 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 863.762 0.000 0.000 -863.762 :1S 002: 1S -2322.269137992 Ry :2S 002: 2S -355.325289201 Ry :2PP002: 2P* -332.850455862 Ry :2P 002: 2P -312.675510099 Ry :3S 002: 3S -70.069378488 Ry :3PP002: 3P* -60.831526079 Ry :3P 002: 3P -57.071212097 Ry :3DD002: 3D* -40.783097072 Ry :3D 002: 3D -39.996812375 Ry :4S 002: 4S -11.268671028 Ry :4PP002: 4P* -8.094905262 Ry :4P 002: 4P -7.381463789 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.836016 0.000000 14883.080017 14888.916033 :RTO002: 2 114.738095 0.000000 226135.421597 226250.159692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4003714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009317 :DIS : CHARGE DISTANCE ( 0.0032664 for atom 1 spin 1) 0.0020990 :BIG check (qbig,qrms,qtot) 0.109D-02 0.170D-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 7.37690 DISTAN 0.0001274 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0005804 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0026 Expected 0.1753 Next 0.0746 All 0.9692 :INFO : Bounds 0.521D-01 0.200D+00 0.134D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.507 RED 1.003 PRED 0.175 NEXT 0.075 :INFO : DMIXM and Projections 0.521D-01 0.746D-01 :DIRP : |BROYD|= 0.260D-02 |PRATT|= 0.186D-03 ANGLE= 49.9 DEGREES :DIRB : |BROYD|= 0.420D-02 |PRATT|= 0.180D-02 ANGLE= 93.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.280064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.089 0.000 0.000 -44.089 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 -44.089 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 -44.089000000 partial forces ------- FeTe.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25938 *10**21 V / m**2 V20 TOT/SRF= -0.22463 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 0.12969 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 0.12969 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 -0.25938 0.00000 0.00000 -0.25938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10625E+00 :EFG002: EFG = -8.43621 *10**21 V / m**2 V20 TOT/SRF= -7.30597 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 4.21810 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 -8.43621 0.00000 0.00000 -8.43621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.133 0.000 0.000 798.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387522E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387522E-03 :DEN : DENSITY INTEGRALS = -12809.233579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48676 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22001 -0.48676 -0.73324 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5237518 -3.5237518 -3.5165014 -3.5165014 -3.5154944 :EIG00006: -3.5138884 -2.2581549 -2.2581301 -2.2569219 -2.2568331 :EIG00011: -2.2566663 -2.2566663 -2.2564229 -2.2564229 -2.2553189 :EIG00016: -2.2552770 -0.4892578 -0.3863101 0.0063911 0.1546727 :EIG00021: 0.1900124 0.1900124 0.2085748 0.2780457 0.2780457 :EIG00026: 0.2886359 0.3205393 0.3756157 0.3917977 0.3917977 :EIG00031: 0.4194237 0.4578735 0.5924429 0.5924429 0.6903466 :EIG00036: 0.7944468 0.7975317 0.8612678 0.8612678 0.8680887 :EIG00041: 1.1340002 1.1478386 1.1562736 1.3373241 1.3373241 :EIG00046: 1.3712112 1.4052771 1.4334513 1.4334513 1.4610948 :EIG00051: 1.5468061 1.5468061 1.6407680 1.6983159 1.7049855 :EIG00056: 1.7049855 1.7081691 1.7306497 1.7629425 1.8657906 :EIG00061: 1.9277612 1.9277612 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156648 0.211767 2.00000000 :BAN00023: 23 0.182568 0.225671 2.00000000 :BAN00024: 24 0.210548 0.293698 2.00000000 :BAN00025: 25 0.240803 0.293698 2.00000000 :BAN00026: 26 0.242914 0.326003 2.00000000 :BAN00027: 27 0.267953 0.331704 2.00000000 :BAN00028: 28 0.276351 0.375625 1.96618252 :BAN00029: 29 0.318411 0.402518 1.87839214 :BAN00030: 30 0.319441 0.415508 1.81726766 :BAN00031: 31 0.350216 0.473249 0.21788949 :BAN00032: 32 0.350768 0.486370 0.12026819 :BAN00033: 33 0.424137 0.592443 0.00000000 :BAN00034: 34 0.424229 0.592443 0.00000000 :BAN00035: 35 0.679230 0.857845 0.00000000 :BAN00036: 36 0.680549 0.877682 0.00000000 :BAN00037: 37 0.700422 0.915342 0.00000000 Energy to separate low and high energystates: -0.04361 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86900 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46444 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5180 6.2634 0.0328 2.1651 4.3529 0.0000 1.3537 1.1941 1.2998 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2041 0.3046 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.286471 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7567 9.9765 0.0152 0.6056 1.1511 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7423 0.1787 0.0542 0.2628 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.457545 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.988554341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415409539 Ry :2S 001: 2S -59.339399135 Ry :2PP001: 2P* -51.041557427 Ry :2P 001: 2P -50.124140706 Ry :3S 001: 3S -6.011984824 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.496 0.000 0.000 -847.496 :1S 002: 1S -2322.268729991 Ry :2S 002: 2S -355.324971757 Ry :2PP002: 2P* -332.850120023 Ry :2P 002: 2P -312.675179726 Ry :3S 002: 3S -70.069204633 Ry :3PP002: 3P* -60.831346335 Ry :3P 002: 3P -57.071037594 Ry :3DD002: 3D* -40.782907046 Ry :3D 002: 3D -39.996624308 Ry :4S 002: 4S -11.268593321 Ry :4PP002: 4P* -8.094830186 Ry :4P 002: 4P -7.381391343 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835950 0.000000 14883.075398 14888.911348 :RTO002: 2 114.734564 0.000000 226135.408625 226250.143189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3990062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2720101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009658 :DIS : CHARGE DISTANCE ( 0.0038125 for atom 1 spin 1) 0.0023892 :BIG check (qbig,qrms,qtot) 0.127D-02 0.197D-02 0.239D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001085 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0006801 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0242 Expected 0.0746 Next 0.0578 All 1.1687 :INFO : Bounds 0.446D-01 0.200D+00 0.173D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.658 RED 1.024 PRED 0.075 NEXT 0.058 :INFO : DMIXM and Projections 0.446D-01 0.578D-01 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.140D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.180D-02 ANGLE= 108.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.363 0.000 0.000 -49.363 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 -49.363 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 -49.363000000 partial forces ------- FeTe.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25693 *10**21 V / m**2 V20 TOT/SRF= -0.22251 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 0.12847 0.00000 0.00000 0.12847 0.00000 0.00000 0.00000 0.12847 0.00000 0.00000 0.12847 0.00000 0.00000 0.00000 -0.25693 0.00000 0.00000 -0.25693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10625E+00 :EFG002: EFG = -8.43806 *10**21 V / m**2 V20 TOT/SRF= -7.30757 0.01385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21903 0.00000 0.00000 4.21903 0.00000 0.00000 0.00000 4.21903 0.00000 0.00000 4.21903 0.00000 0.00000 0.00000 -8.43806 0.00000 0.00000 -8.43806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.185 0.000 0.000 797.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387294E-03 :DEN : DENSITY INTEGRALS = -12809.234256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48675 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22000 -0.48675 -0.73324 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70136 v5,v5c,v5x 0.01064 0.71199 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5237361 -3.5237361 -3.5164856 -3.5164856 -3.5154882 :EIG00006: -3.5138821 -2.2581583 -2.2581335 -2.2569253 -2.2568365 :EIG00011: -2.2566685 -2.2566685 -2.2564251 -2.2564251 -2.2553208 :EIG00016: -2.2552790 -0.4892584 -0.3863109 0.0063919 0.1546813 :EIG00021: 0.1900176 0.1900176 0.2085879 0.2780487 0.2780487 :EIG00026: 0.2886411 0.3205455 0.3756309 0.3918025 0.3918025 :EIG00031: 0.4194395 0.4578719 0.5924439 0.5924439 0.6903462 :EIG00036: 0.7944492 0.7975328 0.8612691 0.8612691 0.8680876 :EIG00041: 1.1339990 1.1478388 1.1562748 1.3373250 1.3373250 :EIG00046: 1.3712109 1.4052768 1.4334509 1.4334509 1.4610941 :EIG00051: 1.5468057 1.5468057 1.6407605 1.6983150 1.7049837 :EIG00056: 1.7049837 1.7081693 1.7306519 1.7629362 1.8657896 :EIG00061: 1.9277633 1.9277633 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156650 0.211770 2.00000000 :BAN00023: 23 0.182570 0.225672 2.00000000 :BAN00024: 24 0.210550 0.293703 2.00000000 :BAN00025: 25 0.240803 0.293703 2.00000000 :BAN00026: 26 0.242922 0.326010 2.00000000 :BAN00027: 27 0.267962 0.331707 2.00000000 :BAN00028: 28 0.276359 0.375640 1.96619923 :BAN00029: 29 0.318421 0.402522 1.87831414 :BAN00030: 30 0.319453 0.415512 1.81726345 :BAN00031: 31 0.350224 0.473253 0.21792744 :BAN00032: 32 0.350777 0.486373 0.12028123 :BAN00033: 33 0.424146 0.592444 0.00000000 :BAN00034: 34 0.424237 0.592444 0.00000000 :BAN00035: 35 0.679230 0.857845 0.00000000 :BAN00036: 36 0.680548 0.877682 0.00000000 :BAN00037: 37 0.700426 0.915342 0.00000000 Energy to separate low and high energystates: -0.04361 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5180 6.2633 0.0328 2.1651 4.3529 0.0000 1.3537 1.1940 1.2998 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2040 0.3046 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.288918 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7567 9.9765 0.0152 0.6056 1.1511 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7423 0.1787 0.0542 0.2628 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.456849 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.988321614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415396543 Ry :2S 001: 2S -59.339386010 Ry :2PP001: 2P* -51.041544425 Ry :2P 001: 2P -50.124127697 Ry :3S 001: 3S -6.011971753 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.788 0.000 0.000 -846.788 :1S 002: 1S -2322.268717937 Ry :2S 002: 2S -355.324964603 Ry :2PP002: 2P* -332.850111895 Ry :2P 002: 2P -312.675171887 Ry :3S 002: 3S -70.069204507 Ry :3PP002: 3P* -60.831345925 Ry :3P 002: 3P -57.071037419 Ry :3DD002: 3D* -40.782906164 Ry :3D 002: 3D -39.996623518 Ry :4S 002: 4S -11.268596155 Ry :4PP002: 4P* -8.094832975 Ry :4P 002: 4P -7.381394129 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835925 0.000000 14883.075220 14888.911145 :RTO002: 2 114.734634 0.000000 226135.408191 226250.142826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3990871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0256338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009891 :DIS : CHARGE DISTANCE ( 0.0038938 for atom 1 spin 1) 0.0024414 :BIG check (qbig,qrms,qtot) 0.130D-02 0.201D-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 7.37610 DISTAN 0.0001122 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0006950 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 1.0282 Expected 0.0578 Next 0.0492 All 1.0220 :INFO : Bounds 0.436D-01 0.200D+00 0.203D+01 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 1.028 PRED 0.058 NEXT 0.049 :INFO : DMIXM and Projections 0.436D-01 0.492D-01 :DIRP : |BROYD|= 0.441D-03 |PRATT|= 0.146D-03 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.180D-02 ANGLE= 111.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.603 0.000 0.000 -49.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.603000000 partial forces ------- FeTe.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25153 *10**21 V / m**2 V20 TOT/SRF= -0.21784 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 0.12577 0.00000 0.00000 0.12577 0.00000 0.00000 0.00000 0.12577 0.00000 0.00000 0.12577 0.00000 0.00000 0.00000 -0.25153 0.00000 0.00000 -0.25153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.43998 *10**21 V / m**2 V20 TOT/SRF= -7.30923 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21999 0.00000 0.00000 4.21999 0.00000 0.00000 0.00000 4.21999 0.00000 0.00000 4.21999 0.00000 0.00000 0.00000 -8.43998 0.00000 0.00000 -8.43998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.764 0.000 0.000 796.764 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387109E-03 :DEN : DENSITY INTEGRALS = -12809.235029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48672 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21997 -0.48672 -0.73325 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5236887 -3.5236887 -3.5164378 -3.5164378 -3.5154648 :EIG00006: -3.5138587 -2.2581700 -2.2581453 -2.2569371 -2.2568483 :EIG00011: -2.2566787 -2.2566787 -2.2564353 -2.2564353 -2.2553305 :EIG00016: -2.2552886 -0.4892618 -0.3863158 0.0063963 0.1547060 :EIG00021: 0.1900333 0.1900333 0.2086264 0.2780580 0.2780580 :EIG00026: 0.2886602 0.3205671 0.3756759 0.3918187 0.3918187 :EIG00031: 0.4194868 0.4578727 0.5924492 0.5924492 0.6903440 :EIG00036: 0.7944563 0.7975392 0.8612754 0.8612754 0.8680864 :EIG00041: 1.1340006 1.1478434 1.1562816 1.3373277 1.3373277 :EIG00046: 1.3712121 1.4052814 1.4334524 1.4334524 1.4610945 :EIG00051: 1.5468116 1.5468116 1.6407482 1.6983164 1.7049817 :EIG00056: 1.7049817 1.7081700 1.7306598 1.7629267 1.8657890 :EIG00061: 1.9277722 1.9277722 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156659 0.211781 2.00000000 :BAN00023: 23 0.182578 0.225674 2.00000000 :BAN00024: 24 0.210557 0.293717 2.00000000 :BAN00025: 25 0.240804 0.293717 2.00000000 :BAN00026: 26 0.242949 0.326033 2.00000000 :BAN00027: 27 0.267989 0.331723 2.00000000 :BAN00028: 28 0.276382 0.375685 1.96624770 :BAN00029: 29 0.318453 0.402536 1.87812360 :BAN00030: 30 0.319488 0.415524 1.81726407 :BAN00031: 31 0.350252 0.473267 0.21803824 :BAN00032: 32 0.350805 0.486385 0.12032639 :BAN00033: 33 0.424174 0.592449 0.00000000 :BAN00034: 34 0.424266 0.592449 0.00000000 :BAN00035: 35 0.679233 0.857848 0.00000000 :BAN00036: 36 0.680551 0.877684 0.00000000 :BAN00037: 37 0.700439 0.915346 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5180 6.2631 0.0328 2.1651 4.3529 0.0000 1.3537 1.1939 1.2997 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2038 0.3047 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.295101 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7568 9.9765 0.0152 0.6057 1.1511 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7424 0.1787 0.0542 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.454816 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.987642122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415385486 Ry :2S 001: 2S -59.339353304 Ry :2PP001: 2P* -51.041514501 Ry :2P 001: 2P -50.124097537 Ry :3S 001: 3S -6.011930556 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.486 0.000 0.000 -846.486 :1S 002: 1S -2322.268714763 Ry :2S 002: 2S -355.324967276 Ry :2PP002: 2P* -332.850113439 Ry :2P 002: 2P -312.675173767 Ry :3S 002: 3S -70.069214745 Ry :3PP002: 3P* -60.831355860 Ry :3P 002: 3P -57.071047591 Ry :3DD002: 3D* -40.782915631 Ry :3D 002: 3D -39.996633078 Ry :4S 002: 4S -11.268608080 Ry :4PP002: 4P* -8.094844666 Ry :4P 002: 4P -7.381405678 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835860 0.000000 14883.075150 14888.911011 :RTO002: 2 114.735188 0.000000 226135.407929 226250.143117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010711 :DIS : CHARGE DISTANCE ( 0.0041585 for atom 1 spin 1) 0.0026148 :BIG check (qbig,qrms,qtot) 0.139D-02 0.215D-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 7.37597 DISTAN 0.0001226 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0007422 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 1.0802 Expected 0.0492 Next 0.0462 All 1.0680 :INFO : Bounds 0.409D-01 0.200D+00 0.217D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 4.947 RED 1.080 PRED 0.049 NEXT 0.046 :INFO : DMIXM and Projections 0.409D-01 0.462D-01 :DIRP : |BROYD|= 0.662D-04 |PRATT|= 0.154D-03 ANGLE= 115.3 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.180D-02 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.722 0.000 0.000 -49.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.722000000 partial forces ------- FeTe.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25196 *10**21 V / m**2 V20 TOT/SRF= -0.21820 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 0.12598 0.00000 0.00000 0.12598 0.00000 0.00000 0.00000 0.12598 0.00000 0.00000 0.12598 0.00000 0.00000 0.00000 -0.25196 0.00000 0.00000 -0.25196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.43945 *10**21 V / m**2 V20 TOT/SRF= -7.30877 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21972 0.00000 0.00000 4.21972 0.00000 0.00000 0.00000 4.21972 0.00000 0.00000 4.21972 0.00000 0.00000 0.00000 -8.43945 0.00000 0.00000 -8.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.794 0.000 0.000 796.794 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387166E-03 :DEN : DENSITY INTEGRALS = -12809.235894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48672 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21997 -0.48672 -0.73325 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71198 -0.70134 v5,v5c,v5x 0.01064 0.71198 -0.70134 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5236765 -3.5236765 -3.5164256 -3.5164256 -3.5154521 :EIG00006: -3.5138459 -2.2581686 -2.2581439 -2.2569358 -2.2568469 :EIG00011: -2.2566775 -2.2566775 -2.2564341 -2.2564341 -2.2553293 :EIG00016: -2.2552874 -0.4892616 -0.3863156 0.0063976 0.1547115 :EIG00021: 0.1900397 0.1900397 0.2086350 0.2780624 0.2780624 :EIG00026: 0.2886687 0.3205767 0.3756864 0.3918251 0.3918251 :EIG00031: 0.4194977 0.4578738 0.5924530 0.5924530 0.6903443 :EIG00036: 0.7944587 0.7975424 0.8612765 0.8612765 0.8680879 :EIG00041: 1.1340022 1.1478446 1.1562836 1.3373285 1.3373285 :EIG00046: 1.3712125 1.4052825 1.4334533 1.4334533 1.4610945 :EIG00051: 1.5468128 1.5468128 1.6407466 1.6983178 1.7049821 :EIG00056: 1.7049821 1.7081713 1.7306622 1.7629250 1.8657895 :EIG00061: 1.9277742 1.9277742 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156661 0.211785 2.00000000 :BAN00023: 23 0.182581 0.225676 2.00000000 :BAN00024: 24 0.210560 0.293723 2.00000000 :BAN00025: 25 0.240806 0.293723 2.00000000 :BAN00026: 26 0.242958 0.326043 2.00000000 :BAN00027: 27 0.267996 0.331730 2.00000000 :BAN00028: 28 0.276389 0.375696 1.96625692 :BAN00029: 29 0.318463 0.402542 1.87809818 :BAN00030: 30 0.319497 0.415529 1.81726118 :BAN00031: 31 0.350263 0.473272 0.21804674 :BAN00032: 32 0.350815 0.486390 0.12033697 :BAN00033: 33 0.424184 0.592453 0.00000000 :BAN00034: 34 0.424275 0.592453 0.00000000 :BAN00035: 35 0.679235 0.857849 0.00000000 :BAN00036: 36 0.680554 0.877686 0.00000000 :BAN00037: 37 0.700442 0.915348 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86905 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46449 :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: 0.4491 6.5180 6.2630 0.0328 2.1651 4.3529 0.0000 1.3537 1.1939 1.2997 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: 0.0797 -0.4412 6.0619 -3.4825 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2037 0.3047 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.294808 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7568 9.9765 0.0152 0.6057 1.1512 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7424 0.1787 0.0542 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.454434 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.987325028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415378377 Ry :2S 001: 2S -59.339340153 Ry :2PP001: 2P* -51.041502056 Ry :2P 001: 2P -50.124085032 Ry :3S 001: 3S -6.011917565 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.506 0.000 0.000 -846.506 :1S 002: 1S -2322.268708386 Ry :2S 002: 2S -355.324961841 Ry :2PP002: 2P* -332.850107811 Ry :2P 002: 2P -312.675168196 Ry :3S 002: 3S -70.069211010 Ry :3PP002: 3P* -60.831352052 Ry :3P 002: 3P -57.071043857 Ry :3DD002: 3D* -40.782911692 Ry :3D 002: 3D -39.996629165 Ry :4S 002: 4S -11.268606340 Ry :4PP002: 4P* -8.094843015 Ry :4P 002: 4P -7.381404104 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835856 0.000000 14883.075133 14888.910989 :RTO002: 2 114.735224 0.000000 226135.407703 226250.142927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042382 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010914 :DIS : CHARGE DISTANCE ( 0.0042382 for atom 1 spin 1) 0.0026648 :BIG check (qbig,qrms,qtot) 0.141D-02 0.219D-02 0.266D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001251 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0007557 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.0194 Expected 0.0462 Next 0.0460 All 1.0183 :INFO : Bounds 0.401D-01 0.200D+00 0.217D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 5.113 RED 1.019 PRED 0.046 NEXT 0.046 :INFO : DMIXM and Projections 0.401D-01 0.460D-01 :DIRP : |BROYD|= 0.688D-04 |PRATT|= 0.160D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.180D-02 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.712 0.000 0.000 -49.712 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 -49.712 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 -49.712000000 partial forces ------- FeTe.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25201 *10**21 V / m**2 V20 TOT/SRF= -0.21824 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 0.12600 0.00000 0.00000 0.12600 0.00000 0.00000 0.00000 0.12600 0.00000 0.00000 0.12600 0.00000 0.00000 0.00000 -0.25201 0.00000 0.00000 -0.25201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.43929 *10**21 V / m**2 V20 TOT/SRF= -7.30864 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21964 0.00000 0.00000 4.21964 0.00000 0.00000 0.00000 4.21964 0.00000 0.00000 4.21964 0.00000 0.00000 0.00000 -8.43929 0.00000 0.00000 -8.43929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.782 0.000 0.000 796.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387078E-03 :DEN : DENSITY INTEGRALS = -12809.234944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48673 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21997 -0.48673 -0.73325 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5236917 -3.5236917 -3.5164409 -3.5164409 -3.5154676 :EIG00006: -3.5138614 -2.2581694 -2.2581447 -2.2569365 -2.2568477 :EIG00011: -2.2566782 -2.2566782 -2.2564347 -2.2564347 -2.2553300 :EIG00016: -2.2552881 -0.4892613 -0.3863153 0.0063963 0.1547051 :EIG00021: 0.1900322 0.1900322 0.2086245 0.2780573 0.2780573 :EIG00026: 0.2886583 0.3205649 0.3756734 0.3918175 0.3918175 :EIG00031: 0.4194840 0.4578722 0.5924485 0.5924485 0.6903443 :EIG00036: 0.7944559 0.7975386 0.8612754 0.8612754 0.8680864 :EIG00041: 1.1340002 1.1478432 1.1562810 1.3373281 1.3373281 :EIG00046: 1.3712121 1.4052813 1.4334522 1.4334522 1.4610952 :EIG00051: 1.5468113 1.5468113 1.6407475 1.6983160 1.7049818 :EIG00056: 1.7049818 1.7081702 1.7306594 1.7629268 1.8657892 :EIG00061: 1.9277720 1.9277720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156658 0.211781 2.00000000 :BAN00023: 23 0.182577 0.225674 2.00000000 :BAN00024: 24 0.210556 0.293716 2.00000000 :BAN00025: 25 0.240804 0.293716 2.00000000 :BAN00026: 26 0.242947 0.326031 2.00000000 :BAN00027: 27 0.267987 0.331721 2.00000000 :BAN00028: 28 0.276380 0.375683 1.96624549 :BAN00029: 29 0.318451 0.402535 1.87813097 :BAN00030: 30 0.319485 0.415523 1.81726433 :BAN00031: 31 0.350250 0.473266 0.21803579 :BAN00032: 32 0.350803 0.486384 0.12032341 :BAN00033: 33 0.424172 0.592449 0.00000000 :BAN00034: 34 0.424264 0.592449 0.00000000 :BAN00035: 35 0.679232 0.857847 0.00000000 :BAN00036: 36 0.680551 0.877684 0.00000000 :BAN00037: 37 0.700438 0.915346 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5180 6.2631 0.0328 2.1651 4.3529 0.0000 1.3537 1.1939 1.2997 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2038 0.3047 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.295055 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7568 9.9765 0.0152 0.6057 1.1511 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7424 0.1787 0.0542 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.454987 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.987692019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415386755 Ry :2S 001: 2S -59.339355518 Ry :2PP001: 2P* -51.041516594 Ry :2P 001: 2P -50.124099641 Ry :3S 001: 3S -6.011933623 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.511 0.000 0.000 -846.511 :1S 002: 1S -2322.268715802 Ry :2S 002: 2S -355.324967695 Ry :2PP002: 2P* -332.850113985 Ry :2P 002: 2P -312.675174276 Ry :3S 002: 3S -70.069214266 Ry :3PP002: 3P* -60.831355416 Ry :3P 002: 3P -57.071047122 Ry :3DD002: 3D* -40.782915246 Ry :3D 002: 3D -39.996632683 Ry :4S 002: 4S -11.268607468 Ry :4PP002: 4P* -8.094844063 Ry :4P 002: 4P -7.381405079 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835857 0.000000 14883.075145 14888.911002 :RTO002: 2 114.735129 0.000000 226135.407968 226250.143097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010645 :DIS : CHARGE DISTANCE ( 0.0041377 for atom 1 spin 1) 0.0026011 :BIG check (qbig,qrms,qtot) 0.138D-02 0.214D-02 0.260D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001219 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0007386 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9758 Expected 0.0460 Next 0.0473 All 0.9773 :INFO : Bounds 0.411D-01 0.200D+00 0.211D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 5.296 RED 0.976 PRED 0.046 NEXT 0.047 :INFO : DMIXM and Projections 0.411D-01 0.473D-01 :DIRP : |BROYD|= 0.492D-04 |PRATT|= 0.165D-03 ANGLE= 113.7 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.181D-02 ANGLE= 114.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.729 0.000 0.000 -49.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.729000000 partial forces ------- FeTe.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25161 *10**21 V / m**2 V20 TOT/SRF= -0.21790 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 0.12581 0.00000 0.00000 0.12581 0.00000 0.00000 0.00000 0.12581 0.00000 0.00000 0.12581 0.00000 0.00000 0.00000 -0.25161 0.00000 0.00000 -0.25161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.44016 *10**21 V / m**2 V20 TOT/SRF= -7.30939 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22008 0.00000 0.00000 4.22008 0.00000 0.00000 0.00000 4.22008 0.00000 0.00000 4.22008 0.00000 0.00000 0.00000 -8.44016 0.00000 0.00000 -8.44016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.589 0.000 0.000 796.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387134E-03 :DEN : DENSITY INTEGRALS = -12809.235464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48672 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21997 -0.48672 -0.73325 v5,v5c,v5x 0.12906 0.64051 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71198 -0.70135 v5,v5c,v5x 0.01064 0.71198 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5236841 -3.5236841 -3.5164332 -3.5164332 -3.5154593 :EIG00006: -3.5138532 -2.2581689 -2.2581441 -2.2569360 -2.2568472 :EIG00011: -2.2566776 -2.2566776 -2.2564342 -2.2564342 -2.2553294 :EIG00016: -2.2552876 -0.4892613 -0.3863152 0.0063968 0.1547083 :EIG00021: 0.1900363 0.1900363 0.2086299 0.2780601 0.2780601 :EIG00026: 0.2886639 0.3205714 0.3756799 0.3918214 0.3918214 :EIG00031: 0.4194910 0.4578729 0.5924508 0.5924508 0.6903448 :EIG00036: 0.7944578 0.7975405 0.8612758 0.8612758 0.8680874 :EIG00041: 1.1340015 1.1478436 1.1562821 1.3373283 1.3373283 :EIG00046: 1.3712118 1.4052816 1.4334525 1.4334525 1.4610948 :EIG00051: 1.5468121 1.5468121 1.6407485 1.6983169 1.7049820 :EIG00056: 1.7049820 1.7081711 1.7306606 1.7629273 1.8657895 :EIG00061: 1.9277726 1.9277726 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156660 0.211783 2.00000000 :BAN00023: 23 0.182579 0.225675 2.00000000 :BAN00024: 24 0.210558 0.293720 2.00000000 :BAN00025: 25 0.240805 0.293720 2.00000000 :BAN00026: 26 0.242953 0.326038 2.00000000 :BAN00027: 27 0.267992 0.331726 2.00000000 :BAN00028: 28 0.276385 0.375689 1.96625120 :BAN00029: 29 0.318457 0.402538 1.87811602 :BAN00030: 30 0.319492 0.415526 1.81726200 :BAN00031: 31 0.350257 0.473269 0.21804040 :BAN00032: 32 0.350809 0.486387 0.12033038 :BAN00033: 33 0.424178 0.592451 0.00000000 :BAN00034: 34 0.424270 0.592451 0.00000000 :BAN00035: 35 0.679234 0.857848 0.00000000 :BAN00036: 36 0.680552 0.877685 0.00000000 :BAN00037: 37 0.700440 0.915347 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86905 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5180 6.2631 0.0328 2.1651 4.3529 0.0000 1.3537 1.1939 1.2997 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2038 0.3047 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.294801 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: 1.2770 1.7568 9.9765 0.0152 0.6057 1.1512 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7424 0.1787 0.0542 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.454676 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.987497472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415382676 Ry :2S 001: 2S -59.339348694 Ry :2PP001: 2P* -51.041510102 Ry :2P 001: 2P -50.124093119 Ry :3S 001: 3S -6.011925482 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.350 0.000 0.000 -846.350 :1S 002: 1S -2322.268710385 Ry :2S 002: 2S -355.324963559 Ry :2PP002: 2P* -332.850109581 Ry :2P 002: 2P -312.675169951 Ry :3S 002: 3S -70.069212234 Ry :3PP002: 3P* -60.831353299 Ry :3P 002: 3P -57.071045077 Ry :3DD002: 3D* -40.782912977 Ry :3D 002: 3D -39.996630441 Ry :4S 002: 4S -11.268606692 Ry :4PP002: 4P* -8.094843334 Ry :4P 002: 4P -7.381404394 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835853 0.000000 14883.075158 14888.911011 :RTO002: 2 114.735166 0.000000 226135.407786 226250.142952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010798 :DIS : CHARGE DISTANCE ( 0.0041863 for atom 1 spin 1) 0.0026330 :BIG check (qbig,qrms,qtot) 0.140D-02 0.216D-02 0.263D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37597 DISTAN 0.0001236 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0007471 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.550D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.0126 Expected 0.0473 Next 0.0465 All 1.0115 :INFO : Bounds 0.406D-01 0.200D+00 0.215D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 5.497 RED 1.013 PRED 0.047 NEXT 0.046 :INFO : DMIXM and Projections 0.406D-01 0.465D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.172D-03 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.439D-03 |PRATT|= 0.181D-02 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4001131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.761 0.000 0.000 -49.761 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 -49.761 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 -49.761000000 partial forces ------- FeTe.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.24939 *10**21 V / m**2 V20 TOT/SRF= -0.21598 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 0.12470 0.00000 0.00000 0.12470 0.00000 0.00000 0.00000 0.12470 0.00000 0.00000 0.12470 0.00000 0.00000 0.00000 -0.24939 0.00000 0.00000 -0.24939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.44246 *10**21 V / m**2 V20 TOT/SRF= -7.31138 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22123 0.00000 0.00000 4.22123 0.00000 0.00000 0.00000 4.22123 0.00000 0.00000 4.22123 0.00000 0.00000 0.00000 -8.44246 0.00000 0.00000 -8.44246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.210 0.000 0.000 797.210 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387098E-03 :DEN : DENSITY INTEGRALS = -12809.233990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48673 0.64052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21997 -0.48673 -0.73324 v5,v5c,v5x 0.12907 0.64052 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71198 -0.70134 v5,v5c,v5x 0.01064 0.71198 -0.70134 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5236929 -3.5236929 -3.5164421 -3.5164421 -3.5154732 :EIG00006: -3.5138670 -2.2581777 -2.2581530 -2.2569449 -2.2568561 :EIG00011: -2.2566858 -2.2566858 -2.2564424 -2.2564424 -2.2553374 :EIG00016: -2.2552956 -0.4892664 -0.3863209 0.0063936 0.1547004 :EIG00021: 0.1900263 0.1900263 0.2086203 0.2780521 0.2780521 :EIG00026: 0.2886540 0.3205593 0.3756711 0.3918133 0.3918133 :EIG00031: 0.4194821 0.4578727 0.5924457 0.5924457 0.6903381 :EIG00036: 0.7944514 0.7975357 0.8612720 0.8612720 0.8680816 :EIG00041: 1.1339973 1.1478429 1.1562816 1.3373222 1.3373222 :EIG00046: 1.3712132 1.4052806 1.4334522 1.4334522 1.4610891 :EIG00051: 1.5468097 1.5468097 1.6407454 1.6983149 1.7049790 :EIG00056: 1.7049790 1.7081633 1.7306580 1.7629201 1.8657851 :EIG00061: 1.9277706 1.9277706 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156655 0.211779 2.00000000 :BAN00023: 23 0.182572 0.225670 2.00000000 :BAN00024: 24 0.210554 0.293710 2.00000000 :BAN00025: 25 0.240800 0.293710 2.00000000 :BAN00026: 26 0.242943 0.326026 2.00000000 :BAN00027: 27 0.267982 0.331719 2.00000000 :BAN00028: 28 0.276374 0.375680 1.96624470 :BAN00029: 29 0.318446 0.402530 1.87811950 :BAN00030: 30 0.319481 0.415518 1.81727174 :BAN00031: 31 0.350245 0.473263 0.21803914 :BAN00032: 32 0.350798 0.486381 0.12032491 :BAN00033: 33 0.424169 0.592446 0.00000000 :BAN00034: 34 0.424261 0.592446 0.00000000 :BAN00035: 35 0.679230 0.857845 0.00000000 :BAN00036: 36 0.680548 0.877681 0.00000000 :BAN00037: 37 0.700437 0.915341 0.00000000 Energy to separate low and high energystates: -0.04361 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :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: 0.4491 6.5180 6.2631 0.0328 2.1651 4.3529 0.0000 1.3538 1.1939 1.2997 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: 0.0797 -0.4412 6.0619 -3.4826 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1302 0.4561 0.1834 6.2038 0.3047 0.0265 0.2264 :VZZ001: EFG INSIDE SPHERE 1 = -0.296283 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7568 9.9765 0.0152 0.6057 1.1511 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1509 1.7424 0.1787 0.0542 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.454473 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.988007466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415377481 Ry :2S 001: 2S -59.339355628 Ry :2PP001: 2P* -51.041515667 Ry :2P 001: 2P -50.124098804 Ry :3S 001: 3S -6.011936113 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.791 0.000 0.000 -846.791 :1S 002: 1S -2322.268721277 Ry :2S 002: 2S -355.324975758 Ry :2PP002: 2P* -332.850121539 Ry :2P 002: 2P -312.675181980 Ry :3S 002: 3S -70.069225278 Ry :3PP002: 3P* -60.831366321 Ry :3P 002: 3P -57.071058078 Ry :3DD002: 3D* -40.782925995 Ry :3D 002: 3D -39.996643459 Ry :4S 002: 4S -11.268616553 Ry :4PP002: 4P* -8.094852908 Ry :4P 002: 4P -7.381413748 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.835913 0.000000 14883.074955 14888.910868 :RTO002: 2 114.735546 0.000000 226135.408078 226250.143624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4001131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010681 :DIS : CHARGE DISTANCE ( 0.0041504 for atom 1 spin 1) 0.0026093 :BIG check (qbig,qrms,qtot) 0.138D-02 0.214D-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 7.37593 DISTAN 0.0001231 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0007398 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.738D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9932 Expected 0.0465 Next 0.1445 All 0.9903 :INFO : Bounds 0.410D-01 0.200D+00 0.692D+00 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 7.382 RED 0.993 PRED 0.046 NEXT 0.144 :INFO : DMIXM and Projections 0.410D-01 0.144D+00 :DIRP : |BROYD|= 0.416D-02 |PRATT|= 0.232D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.181D-02 ANGLE= 61.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4010894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.279882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.581 0.000 0.000 -49.581 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.581 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.581000000 partial forces ------- FeTe.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40874E+00 :EFG001: EFG = -0.26486 *10**21 V / m**2 V20 TOT/SRF= -0.22938 0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 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 = 0.10628E+00 :EFG002: EFG = -8.42077 *10**21 V / m**2 V20 TOT/SRF= -7.29260 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 4.21038 0.00000 0.00000 4.21038 0.00000 0.00000 0.00000 4.21038 0.00000 0.00000 4.21038 0.00000 0.00000 0.00000 -8.42077 0.00000 0.00000 -8.42077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.995 0.000 0.000 803.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384472E-03 :DEN : DENSITY INTEGRALS = -12809.193849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48695 0.64050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22024 -0.48695 -0.73329 v5,v5c,v5x 0.12907 0.64050 -0.51143 :VZERY:v0,v0c,v0x -0.68523 0.00000 -0.68523 v5,v5c,v5x -0.68523 0.00000 -0.68523 :VZERX:v0,v0c,v0x 0.01068 0.71210 -0.70141 v5,v5c,v5x 0.01068 0.71210 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5243602 -3.5243602 -3.5171056 -3.5171056 -3.5161159 :EIG00006: -3.5145091 -2.2581959 -2.2581711 -2.2569614 -2.2568725 :EIG00011: -2.2567047 -2.2567047 -2.2564612 -2.2564612 -2.2553568 :EIG00016: -2.2553149 -0.4892621 -0.3863123 0.0063384 0.1544000 :EIG00021: 0.1896971 0.1896971 0.2081383 0.2778300 0.2778300 :EIG00026: 0.2882132 0.3200566 0.3750875 0.3914896 0.3914896 :EIG00031: 0.4188691 0.4578236 0.5922659 0.5922659 0.6903242 :EIG00036: 0.7943142 0.7973821 0.8612184 0.8612184 0.8680202 :EIG00041: 1.1339162 1.1477896 1.1561857 1.3372913 1.3372913 :EIG00046: 1.3712123 1.4052435 1.4334201 1.4334201 1.4611108 :EIG00051: 1.5467509 1.5467509 1.6407828 1.6982496 1.7049742 :EIG00056: 1.7049742 1.7081030 1.7305435 1.7629799 1.8657686 :EIG00061: 1.9276858 1.9276858 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156542 0.211587 2.00000000 :BAN00023: 23 0.182395 0.225580 2.00000000 :BAN00024: 24 0.210388 0.293400 2.00000000 :BAN00025: 25 0.240730 0.293400 2.00000000 :BAN00026: 26 0.242493 0.325512 2.00000000 :BAN00027: 27 0.267589 0.331374 2.00000000 :BAN00028: 28 0.275969 0.375097 1.96571247 :BAN00029: 29 0.317921 0.402247 1.87972550 :BAN00030: 30 0.318953 0.415275 1.81742028 :BAN00031: 31 0.349696 0.472985 0.21741616 :BAN00032: 32 0.350250 0.486137 0.11972560 :BAN00033: 33 0.423671 0.592266 0.00000000 :BAN00034: 34 0.423765 0.592266 0.00000000 :BAN00035: 35 0.679102 0.857766 0.00000000 :BAN00036: 36 0.680422 0.877605 0.00000000 :BAN00037: 37 0.700270 0.915251 0.00000000 Energy to separate low and high energystates: -0.04366 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86855 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46403 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4491 6.5178 6.2665 0.0328 2.1650 4.3528 0.0000 1.3544 1.1946 1.3003 2.4172 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4832 0.0593 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3694 0.1300 0.4559 0.1832 6.2072 0.3042 0.0265 0.2261 :VZZ001: EFG INSIDE SPHERE 1 = -0.297051 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7556 9.9764 0.0152 0.6053 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 0.0002 -2.1061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1258 0.1507 1.7412 0.1785 0.0542 0.2625 0.0150 0.2951 :VZZ002: EFG INSIDE SPHERE 2 = -8.478999 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.003726631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.2876881026 = 26.0861672381 sum_i Sigma_oo(i)*n(i)/2= 81.3653038595 *n/2= 81.4338792584 :EORB -0.756476213374 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415761912 Ry :2S 001: 2S -59.340004597 Ry :2PP001: 2P* -51.042132924 Ry :2P 001: 2P -50.124718810 Ry :3S 001: 3S -6.012625446 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.473 0.000 0.000 -852.473 :1S 002: 1S -2322.269050740 Ry :2S 002: 2S -355.325227428 Ry :2PP002: 2P* -332.850389153 Ry :2P 002: 2P -312.675444862 Ry :3S 002: 3S -70.069350792 Ry :3PP002: 3P* -60.831496993 Ry :3P 002: 3P -57.071184121 Ry :3DD002: 3D* -40.783065781 Ry :3D 002: 3D -39.996781516 Ry :4S 002: 4S -11.268651279 Ry :4PP002: 4P* -8.094884594 Ry :4P 002: 4P -7.381442556 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.836278 0.000000 14883.075595 14888.911873 :RTO002: 2 114.732063 0.000000 226135.419853 226250.151916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3955161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4010894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002702 :DIS : CHARGE DISTANCE ( 0.0022729 for atom 1 spin 1) 0.0012715 :BIG check (qbig,qrms,qtot) 0.758D-03 0.114D-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 7.37641 DISTAN 0.0000809 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003885 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.738D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.5947 Expected 0.1445 Next 0.6186 All 0.5276 :INFO : Bounds 0.777D-01 0.200D+00 0.162D+00 0.777D-01 :DIRM : MEMORY 8/8 RESCALE 7.376 RED 0.595 PRED 0.144 NEXT 0.619 :INFO : DMIXM and Projections 0.777D-01 0.619D+00 :DIRP : |BROYD|= 0.591D-02 |PRATT|= 0.288D-03 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.739D-02 |PRATT|= 0.181D-02 ANGLE= 81.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4007610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2751397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.280583 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.478 0.000 0.000 -48.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.478000000 partial forces ------- FeTe.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29273 *10**21 V / m**2 V20 TOT/SRF= -0.25351 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 0.14636 0.00000 0.00000 0.14636 0.00000 0.00000 0.00000 0.14636 0.00000 0.00000 0.14636 0.00000 0.00000 0.00000 -0.29273 0.00000 0.00000 -0.29273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10628E+00 :EFG002: EFG = -8.40471 *10**21 V / m**2 V20 TOT/SRF= -7.27869 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 4.20236 0.00000 0.00000 4.20236 0.00000 0.00000 0.00000 4.20236 0.00000 0.00000 4.20236 0.00000 0.00000 0.00000 -8.40471 0.00000 0.00000 -8.40471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.699 0.000 0.000 817.699 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390317E-03 :DEN : DENSITY INTEGRALS = -12809.193341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48707 0.64057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22033 -0.48707 -0.73326 v5,v5c,v5x 0.12912 0.64057 -0.51145 :VZERY:v0,v0c,v0x -0.68522 0.00000 -0.68522 v5,v5c,v5x -0.68522 0.00000 -0.68522 :VZERX:v0,v0c,v0x 0.01064 0.71212 -0.70148 v5,v5c,v5x 0.01064 0.71212 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5243898 -3.5243898 -3.5171352 -3.5171352 -3.5159990 :EIG00006: -3.5143920 -2.2581422 -2.2581174 -2.2569082 -2.2568192 :EIG00011: -2.2566709 -2.2566709 -2.2564274 -2.2564274 -2.2553286 :EIG00016: -2.2552868 -0.4892563 -0.3863068 0.0063462 0.1543645 :EIG00021: 0.1897277 0.1897277 0.2080960 0.2778576 0.2778576 :EIG00026: 0.2882858 0.3201345 0.3750409 0.3915230 0.3915230 :EIG00031: 0.4188239 0.4578713 0.5923090 0.5923090 0.6903387 :EIG00036: 0.7943248 0.7974181 0.8612183 0.8612183 0.8680653 :EIG00041: 1.1339687 1.1478061 1.1562017 1.3372889 1.3372889 :EIG00046: 1.3712109 1.4052546 1.4334362 1.4334362 1.4611065 :EIG00051: 1.5467756 1.5467756 1.6409214 1.6982915 1.7050076 :EIG00056: 1.7050076 1.7081239 1.7305446 1.7630804 1.8657947 :EIG00061: 1.9276774 1.9276774 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156543 0.211608 2.00000000 :BAN00023: 23 0.182422 0.225595 2.00000000 :BAN00024: 24 0.210423 0.293431 2.00000000 :BAN00025: 25 0.240754 0.293431 2.00000000 :BAN00026: 26 0.242515 0.325580 2.00000000 :BAN00027: 27 0.267578 0.331436 2.00000000 :BAN00028: 28 0.275995 0.375050 1.96560628 :BAN00029: 29 0.317940 0.402276 1.88037389 :BAN00030: 30 0.318950 0.415296 1.81737746 :BAN00031: 31 0.349747 0.473018 0.21695112 :BAN00032: 32 0.350301 0.486171 0.11969126 :BAN00033: 33 0.423703 0.592309 0.00000000 :BAN00034: 34 0.423798 0.592309 0.00000000 :BAN00035: 35 0.679159 0.857803 0.00000000 :BAN00036: 36 0.680481 0.877641 0.00000000 :BAN00037: 37 0.700273 0.915277 0.00000000 Energy to separate low and high energystates: -0.04365 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86854 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5183 6.2630 0.0328 2.1651 4.3532 0.0000 1.3519 1.1941 1.2995 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: 0.0797 -0.4412 6.0619 -3.4832 0.0593 -0.4576 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1299 0.4564 0.1832 6.2037 0.3042 0.0265 0.2260 :VZZ001: EFG INSIDE SPHERE 1 = -0.254259 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7563 9.9766 0.0152 0.6057 1.1506 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2566 0.0002 -2.1068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1507 1.7419 0.1784 0.0543 0.2624 0.0150 0.2950 :VZZ002: EFG INSIDE SPHERE 2 = -8.550029 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.003816224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416004886 Ry :2S 001: 2S -59.340091186 Ry :2PP001: 2P* -51.042237372 Ry :2P 001: 2P -50.124821595 Ry :3S 001: 3S -6.012605993 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.351 0.000 0.000 -862.351 :1S 002: 1S -2322.269145644 Ry :2S 002: 2S -355.325268835 Ry :2PP002: 2P* -332.850440897 Ry :2P 002: 2P -312.675493524 Ry :3S 002: 3S -70.069321584 Ry :3PP002: 3P* -60.831470645 Ry :3P 002: 3P -57.071155477 Ry :3DD002: 3D* -40.783043908 Ry :3D 002: 3D -39.996758749 Ry :4S 002: 4S -11.268602124 Ry :4PP002: 4P* -8.094837225 Ry :4P 002: 4P -7.381396220 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838350 0.000000 14883.080598 14888.918948 :RTO002: 2 114.729298 0.000000 226135.422982 226250.152280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2721261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4007610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2751397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007803 :DIS : CHARGE DISTANCE ( 0.0043378 for atom 1 spin 1) 0.0025590 :BIG check (qbig,qrms,qtot) 0.145D-02 0.220D-02 0.256D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37754 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0008247 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.741D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 2.0996 Expected 0.6186 Next 0.0653 All 2.1214 :INFO : Bounds 0.388D-01 0.200D+00 0.153D+01 0.388D-01 :DIRM : MEMORY 8/8 RESCALE 7.413 RED 2.100 PRED 0.619 NEXT 0.065 :INFO : DMIXM and Projections 0.388D-01 0.653D-01 :DIRP : |BROYD|= 0.869D-02 |PRATT|= 0.301D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.139D-01 |PRATT|= 0.192D-02 ANGLE= 96.7 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4003172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.652 0.000 0.000 -44.652 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.652000000 partial forces ------- FeTe.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40867E+00 :EFG001: EFG = -0.26751 *10**21 V / m**2 V20 TOT/SRF= -0.23167 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 0.13376 0.00000 0.00000 0.13376 0.00000 0.00000 0.00000 0.13376 0.00000 0.00000 0.13376 0.00000 0.00000 0.00000 -0.26751 0.00000 0.00000 -0.26751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10627E+00 :EFG002: EFG = -8.43580 *10**21 V / m**2 V20 TOT/SRF= -7.30562 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 4.21790 0.00000 0.00000 4.21790 0.00000 0.00000 0.00000 4.21790 0.00000 0.00000 4.21790 0.00000 0.00000 0.00000 -8.43580 0.00000 0.00000 -8.43580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.336 0.000 0.000 791.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384964E-03 :DEN : DENSITY INTEGRALS = -12809.234549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48681 0.64047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22005 -0.48681 -0.73324 v5,v5c,v5x 0.12903 0.64047 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01065 0.71200 -0.70135 v5,v5c,v5x 0.01065 0.71200 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5239008 -3.5239008 -3.5166515 -3.5166515 -3.5156167 :EIG00006: -3.5140109 -2.2581267 -2.2581019 -2.2568934 -2.2568047 :EIG00011: -2.2566339 -2.2566339 -2.2563905 -2.2563905 -2.2552856 :EIG00016: -2.2552438 -0.4892462 -0.3862910 0.0063686 0.1545989 :EIG00021: 0.1899459 0.1899459 0.2084552 0.2780032 0.2780032 :EIG00026: 0.2885401 0.3204334 0.3754789 0.3917289 0.3917289 :EIG00031: 0.4192779 0.4578463 0.5924090 0.5924090 0.6903465 :EIG00036: 0.7944164 0.7974951 0.8612414 0.8612414 0.8680732 :EIG00041: 1.1339707 1.1478125 1.1562420 1.3373127 1.3373127 :EIG00046: 1.3712106 1.4052677 1.4334427 1.4334427 1.4611078 :EIG00051: 1.5467870 1.5467870 1.6407391 1.6982936 1.7049758 :EIG00056: 1.7049758 1.7081554 1.7306223 1.7629318 1.8657779 :EIG00061: 1.9277364 1.9277364 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156615 0.211718 2.00000000 :BAN00023: 23 0.182533 0.225655 2.00000000 :BAN00024: 24 0.210508 0.293637 2.00000000 :BAN00025: 25 0.240787 0.293637 2.00000000 :BAN00026: 26 0.242810 0.325895 2.00000000 :BAN00027: 27 0.267860 0.331623 2.00000000 :BAN00028: 28 0.276260 0.375488 1.96606521 :BAN00029: 29 0.318295 0.402459 1.87880862 :BAN00030: 30 0.319322 0.415459 1.81729283 :BAN00031: 31 0.350100 0.473186 0.21769944 :BAN00032: 32 0.350653 0.486314 0.12013390 :BAN00033: 33 0.424026 0.592409 0.00000000 :BAN00034: 34 0.424118 0.592409 0.00000000 :BAN00035: 35 0.679192 0.857818 0.00000000 :BAN00036: 36 0.680511 0.877656 0.00000000 :BAN00037: 37 0.700374 0.915315 0.00000000 Energy to separate low and high energystates: -0.04363 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2606 0.0328 2.1651 4.3533 0.0000 1.3516 1.1933 1.2989 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4576 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1300 0.4565 0.1833 6.2013 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.277514 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7571 9.9766 0.0152 0.6059 1.1512 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7427 0.1785 0.0543 0.2627 0.0150 0.2953 :VZZ002: EFG INSIDE SPHERE 2 = -8.532407 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.992788828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415250314 Ry :2S 001: 2S -59.339426215 Ry :2PP001: 2P* -51.041561641 Ry :2P 001: 2P -50.124146955 Ry :3S 001: 3S -6.012130347 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.505 0.000 0.000 -842.505 :1S 002: 1S -2322.268650055 Ry :2S 002: 2S -355.324905410 Ry :2PP002: 2P* -332.850050987 Ry :2P 002: 2P -312.675111492 Ry :3S 002: 3S -70.069158735 Ry :3PP002: 3P* -60.831299589 Ry :3P 002: 3P -57.070991604 Ry :3DD002: 3D* -40.782858867 Ry :3D 002: 3D -39.996576409 Ry :4S 002: 4S -11.268560538 Ry :4PP002: 4P* -8.094797688 Ry :4P 002: 4P -7.381359145 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838133 0.000000 14883.072140 14888.910273 :RTO002: 2 114.728277 0.000000 226135.406784 226250.135062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4003172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013970 :DIS : CHARGE DISTANCE ( 0.0063879 for atom 1 spin 1) 0.0038924 :BIG check (qbig,qrms,qtot) 0.213D-02 0.327D-02 0.389D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0002039 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0011384 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.737D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.2999 Expected 0.0653 Next 0.0587 All 1.3765 :INFO : Bounds 0.282D-01 0.200D+00 0.170D+01 0.282D-01 :DIRM : MEMORY 8/8 RESCALE 7.367 RED 1.300 PRED 0.065 NEXT 0.059 :INFO : DMIXM and Projections 0.282D-01 0.587D-01 :DIRP : |BROYD|= 0.811D-03 |PRATT|= 0.264D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.390D-02 |PRATT|= 0.192D-02 ANGLE= 101.0 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4002363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.169 0.000 0.000 -51.169 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.169 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.169000000 partial forces ------- FeTe.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25678 *10**21 V / m**2 V20 TOT/SRF= -0.22237 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 0.12839 0.00000 0.00000 0.12839 0.00000 0.00000 0.00000 0.12839 0.00000 0.00000 0.12839 0.00000 0.00000 0.00000 -0.25678 0.00000 0.00000 -0.25678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10625E+00 :EFG002: EFG = -8.43872 *10**21 V / m**2 V20 TOT/SRF= -7.30814 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21936 0.00000 0.00000 4.21936 0.00000 0.00000 0.00000 4.21936 0.00000 0.00000 4.21936 0.00000 0.00000 0.00000 -8.43872 0.00000 0.00000 -8.43872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.280 0.000 0.000 795.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386330E-03 :DEN : DENSITY INTEGRALS = -12809.231254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48677 0.64050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22001 -0.48677 -0.73325 v5,v5c,v5x 0.12905 0.64050 -0.51145 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71200 -0.70136 v5,v5c,v5x 0.01064 0.71200 -0.70136 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238122 -3.5238122 -3.5165623 -3.5165623 -3.5155660 :EIG00006: -3.5139601 -2.2581582 -2.2581334 -2.2569251 -2.2568363 :EIG00011: -2.2566666 -2.2566666 -2.2564231 -2.2564231 -2.2553184 :EIG00016: -2.2552765 -0.4892568 -0.3863076 0.0063827 0.1546467 :EIG00021: 0.1899788 0.1899788 0.2085322 0.2780225 0.2780225 :EIG00026: 0.2885865 0.3204842 0.3755643 0.3917631 0.3917631 :EIG00031: 0.4193692 0.4578602 0.5924211 0.5924211 0.6903442 :EIG00036: 0.7944324 0.7975122 0.8612599 0.8612599 0.8680775 :EIG00041: 1.1339841 1.1478284 1.1562608 1.3373200 1.3373200 :EIG00046: 1.3712098 1.4052705 1.4334455 1.4334455 1.4610970 :EIG00051: 1.5467958 1.5467958 1.6407518 1.6983036 1.7049790 :EIG00056: 1.7049790 1.7081607 1.7306374 1.7629338 1.8657839 :EIG00061: 1.9277516 1.9277516 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156635 0.211745 2.00000000 :BAN00023: 23 0.182549 0.225661 2.00000000 :BAN00024: 24 0.210528 0.293666 2.00000000 :BAN00025: 25 0.240793 0.293666 2.00000000 :BAN00026: 26 0.242868 0.325948 2.00000000 :BAN00027: 27 0.267915 0.331663 2.00000000 :BAN00028: 28 0.276310 0.375573 1.96614412 :BAN00029: 29 0.318360 0.402488 1.87847562 :BAN00030: 30 0.319391 0.415483 1.81728188 :BAN00031: 31 0.350159 0.473218 0.21787251 :BAN00032: 32 0.350712 0.486342 0.12021451 :BAN00033: 33 0.424086 0.592421 0.00000000 :BAN00034: 34 0.424178 0.592421 0.00000000 :BAN00035: 35 0.679210 0.857831 0.00000000 :BAN00036: 36 0.680529 0.877669 0.00000000 :BAN00037: 37 0.700404 0.915329 0.00000000 Energy to separate low and high energystates: -0.04362 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2602 0.0328 2.1652 4.3533 0.0000 1.3516 1.1931 1.2988 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1301 0.4565 0.1834 6.2009 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.287179 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7573 9.9766 0.0152 0.6060 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7429 0.1785 0.0543 0.2628 0.0150 0.2954 :VZZ002: EFG INSIDE SPHERE 2 = -8.528209 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.991645756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415400122 Ry :2S 001: 2S -59.339447248 Ry :2PP001: 2P* -51.041598873 Ry :2P 001: 2P -50.124182744 Ry :3S 001: 3S -6.012051992 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.415 0.000 0.000 -845.415 :1S 002: 1S -2322.268716514 Ry :2S 002: 2S -355.324964997 Ry :2PP002: 2P* -332.850111961 Ry :2P 002: 2P -312.675172051 Ry :3S 002: 3S -70.069206524 Ry :3PP002: 3P* -60.831347881 Ry :3P 002: 3P -57.071039400 Ry :3DD002: 3D* -40.782908055 Ry :3D 002: 3D -39.996625422 Ry :4S 002: 4S -11.268596081 Ry :4PP002: 4P* -8.094832643 Ry :4P 002: 4P -7.381393603 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837902 0.000000 14883.074621 14888.912523 :RTO002: 2 114.730359 0.000000 226135.408342 226250.138701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4027321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0263070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4002363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016244 :DIS : CHARGE DISTANCE ( 0.0068963 for atom 1 spin 1) 0.0042603 :BIG check (qbig,qrms,qtot) 0.230D-02 0.354D-02 0.426D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002093 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0012204 :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.734D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.0495 Expected 0.0587 Next 0.0456 All 1.0712 :INFO : Bounds 0.263D-01 0.200D+00 0.219D+01 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 7.344 RED 1.050 PRED 0.059 NEXT 0.046 :INFO : DMIXM and Projections 0.263D-01 0.456D-01 :DIRP : |BROYD|= 0.184D-02 |PRATT|= 0.252D-03 ANGLE= 126.0 DEGREES :DIRB : |BROYD|= 0.402D-02 |PRATT|= 0.192D-02 ANGLE= 134.3 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3998822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.135 0.000 0.000 -50.135 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.135 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.135000000 partial forces ------- FeTe.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27138 *10**21 V / m**2 V20 TOT/SRF= -0.23502 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 0.13569 0.00000 0.00000 0.13569 0.00000 0.00000 0.00000 0.13569 0.00000 0.00000 0.13569 0.00000 0.00000 0.00000 -0.27138 0.00000 0.00000 -0.27138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.43298 *10**21 V / m**2 V20 TOT/SRF= -7.30318 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 4.21649 0.00000 0.00000 4.21649 0.00000 0.00000 0.00000 4.21649 0.00000 0.00000 4.21649 0.00000 0.00000 0.00000 -8.43298 0.00000 0.00000 -8.43298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.604 0.000 0.000 791.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386759E-03 :DEN : DENSITY INTEGRALS = -12809.256569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48676 0.64049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21998 -0.48676 -0.73322 v5,v5c,v5x 0.12905 0.64049 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01063 0.71195 -0.70132 v5,v5c,v5x 0.01063 0.71195 -0.70132 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5235824 -3.5235824 -3.5163302 -3.5163302 -3.5152762 :EIG00006: -3.5136697 -2.2580990 -2.2580743 -2.2568665 -2.2567778 :EIG00011: -2.2566100 -2.2566100 -2.2563666 -2.2563666 -2.2552628 :EIG00016: -2.2552209 -0.4892457 -0.3862912 0.0063951 0.1547329 :EIG00021: 0.1901085 0.1901085 0.2086722 0.2781146 0.2781146 :EIG00026: 0.2887657 0.3206889 0.3757501 0.3918934 0.3918934 :EIG00031: 0.4195625 0.4578795 0.5925094 0.5925094 0.6903511 :EIG00036: 0.7944818 0.7975773 0.8612635 0.8612635 0.8681088 :EIG00041: 1.1340179 1.1478428 1.1562923 1.3373240 1.3373240 :EIG00046: 1.3712188 1.4052951 1.4334660 1.4334660 1.4610990 :EIG00051: 1.5468216 1.5468216 1.6407287 1.6983338 1.7049846 :EIG00056: 1.7049846 1.7081843 1.7306815 1.7629048 1.8657886 :EIG00061: 1.9277806 1.9277806 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156668 0.211815 2.00000000 :BAN00023: 23 0.182623 0.225701 2.00000000 :BAN00024: 24 0.210595 0.293791 2.00000000 :BAN00025: 25 0.240825 0.293791 2.00000000 :BAN00026: 26 0.243027 0.326155 2.00000000 :BAN00027: 27 0.268044 0.331801 2.00000000 :BAN00028: 28 0.276457 0.375759 1.96629832 :BAN00029: 29 0.318549 0.402602 1.87817428 :BAN00030: 30 0.319573 0.415582 1.81722083 :BAN00031: 31 0.350375 0.473329 0.21789127 :BAN00032: 32 0.350927 0.486441 0.12041530 :BAN00033: 33 0.424274 0.592509 0.00000000 :BAN00034: 34 0.424365 0.592509 0.00000000 :BAN00035: 35 0.679262 0.857862 0.00000000 :BAN00036: 36 0.680582 0.877698 0.00000000 :BAN00037: 37 0.700454 0.915360 0.00000000 Energy to separate low and high energystates: -0.04360 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.268866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5185 6.2590 0.0329 2.1652 4.3533 0.0000 1.3513 1.1931 1.2987 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: 0.0797 -0.4412 6.0619 -3.4824 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1301 0.4566 0.1835 6.1997 0.3047 0.0265 0.2263 :VZZ001: EFG INSIDE SPHERE 1 = -0.268036 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029022 :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 9.9766 0.0153 0.6061 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 0.0002 -2.1061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1258 0.1509 1.7433 0.1786 0.0544 0.2629 0.0150 0.2955 :VZZ002: EFG INSIDE SPHERE 2 = -8.521866 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.984726966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.414971453 Ry :2S 001: 2S -59.339041474 Ry :2PP001: 2P* -51.041188496 Ry :2P 001: 2P -50.123772823 Ry :3S 001: 3S -6.011787672 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.427 0.000 0.000 -842.427 :1S 002: 1S -2322.268508086 Ry :2S 002: 2S -355.324788292 Ry :2PP002: 2P* -332.849928756 Ry :2P 002: 2P -312.674990780 Ry :3S 002: 3S -70.069084126 Ry :3PP002: 3P* -60.831223215 Ry :3P 002: 3P -57.070916913 Ry :3DD002: 3D* -40.782779325 Ry :3D 002: 3D -39.996497477 Ry :4S 002: 4S -11.268525949 Ry :4PP002: 4P* -8.094764889 Ry :4P 002: 4P -7.381327912 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838170 0.000000 14883.070800 14888.908970 :RTO002: 2 114.729757 0.000000 226135.401932 226250.131689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4041544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2683472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3998822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019462 :DIS : CHARGE DISTANCE ( 0.0084749 for atom 1 spin 1) 0.0052106 :BIG check (qbig,qrms,qtot) 0.282D-02 0.435D-02 0.521D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002627 :CHARG: CLM CHARGE TOTAL 4.78517 DISTAN 0.0015020 :REDuction and DMIX in Broyd: 1.0896 0.2000 :INFO : Dynamic rescale 0.732D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 1.2432 Expected 0.0456 Next 0.0337 All 1.2312 :INFO : Bounds 0.214D-01 0.200D+00 0.297D+01 0.214D-01 :DIRM : MEMORY 8/8 RESCALE 7.322 RED 1.243 PRED 0.046 NEXT 0.034 :INFO : DMIXM and Projections 0.214D-01 0.337D-01 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.256D-03 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.459D-02 |PRATT|= 0.192D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4002035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.823 0.000 0.000 -50.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.823000000 partial forces ------- FeTe.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26625 *10**21 V / m**2 V20 TOT/SRF= -0.23058 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 0.13313 0.00000 0.00000 0.13313 0.00000 0.00000 0.00000 0.13313 0.00000 0.00000 0.13313 0.00000 0.00000 0.00000 -0.26625 0.00000 0.00000 -0.26625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.43656 *10**21 V / m**2 V20 TOT/SRF= -7.30628 0.01384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.21828 0.00000 0.00000 4.21828 0.00000 0.00000 0.00000 4.21828 0.00000 0.00000 4.21828 0.00000 0.00000 0.00000 -8.43656 0.00000 0.00000 -8.43656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.999 0.000 0.000 792.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385949E-03 :DEN : DENSITY INTEGRALS = -12809.237796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48680 0.64048 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22003 -0.48680 -0.73324 v5,v5c,v5x 0.12904 0.64048 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238183 -3.5238183 -3.5165683 -3.5165683 -3.5155350 :EIG00006: -3.5139290 -2.2581286 -2.2581039 -2.2568956 -2.2568068 :EIG00011: -2.2566374 -2.2566374 -2.2563940 -2.2563940 -2.2552895 :EIG00016: -2.2552476 -0.4892492 -0.3862959 0.0063775 0.1546354 :EIG00021: 0.1899862 0.1899862 0.2085150 0.2780300 0.2780300 :EIG00026: 0.2885976 0.3204979 0.3755510 0.3917701 0.3917701 :EIG00031: 0.4193542 0.4578581 0.5924324 0.5924324 0.6903468 :EIG00036: 0.7944328 0.7975165 0.8612505 0.8612505 0.8680827 :EIG00041: 1.1339849 1.1478233 1.1562575 1.3373166 1.3373166 :EIG00046: 1.3712121 1.4052742 1.4334485 1.4334485 1.4611030 :EIG00051: 1.5467967 1.5467967 1.6407450 1.6983055 1.7049794 :EIG00056: 1.7049794 1.7081626 1.7306374 1.7629300 1.8657821 :EIG00061: 1.9277488 1.9277488 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156630 0.211744 2.00000000 :BAN00023: 23 0.182555 0.225666 2.00000000 :BAN00024: 24 0.210531 0.293675 2.00000000 :BAN00025: 25 0.240796 0.293675 2.00000000 :BAN00026: 26 0.242867 0.325961 2.00000000 :BAN00027: 27 0.267909 0.331670 2.00000000 :BAN00028: 28 0.276311 0.375560 1.96612637 :BAN00029: 29 0.318361 0.402494 1.87862469 :BAN00030: 30 0.319387 0.415489 1.81727576 :BAN00031: 31 0.350169 0.473223 0.21776551 :BAN00032: 32 0.350722 0.486347 0.12020767 :BAN00033: 33 0.424090 0.592432 0.00000000 :BAN00034: 34 0.424182 0.592432 0.00000000 :BAN00035: 35 0.679212 0.857831 0.00000000 :BAN00036: 36 0.680531 0.877669 0.00000000 :BAN00037: 37 0.700397 0.915328 0.00000000 Energy to separate low and high energystates: -0.04362 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2602 0.0328 2.1652 4.3533 0.0000 1.3515 1.1932 1.2989 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1301 0.4566 0.1834 6.2009 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.276897 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7573 9.9766 0.0152 0.6060 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7429 0.1785 0.0543 0.2628 0.0150 0.2954 :VZZ002: EFG INSIDE SPHERE 2 = -8.529293 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.990931093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415249643 Ry :2S 001: 2S -59.339364482 Ry :2PP001: 2P* -51.041507227 Ry :2P 001: 2P -50.124091895 Ry :3S 001: 3S -6.012044282 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.675 0.000 0.000 -843.675 :1S 002: 1S -2322.268641578 Ry :2S 002: 2S -355.324898695 Ry :2PP002: 2P* -332.850043872 Ry :2P 002: 2P -312.675104494 Ry :3S 002: 3S -70.069155811 Ry :3PP002: 3P* -60.831296509 Ry :3P 002: 3P -57.070988681 Ry :3DD002: 3D* -40.782855479 Ry :3D 002: 3D -39.996573078 Ry :4S 002: 4S -11.268562196 Ry :4PP002: 4P* -8.094799617 Ry :4P 002: 4P -7.381361300 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838082 0.000000 14883.072755 14888.910836 :RTO002: 2 114.729190 0.000000 226135.406267 226250.135457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4027834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2694643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4002035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015673 :DIS : CHARGE DISTANCE ( 0.0069209 for atom 1 spin 1) 0.0042441 :BIG check (qbig,qrms,qtot) 0.231D-02 0.355D-02 0.424D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002140 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0012285 :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.730D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.8163 Expected 0.0337 Next 0.0393 All 0.8179 :INFO : Bounds 0.262D-01 0.200D+00 0.255D+01 0.262D-01 :DIRM : MEMORY 8/8 RESCALE 7.302 RED 0.816 PRED 0.034 NEXT 0.039 :INFO : DMIXM and Projections 0.262D-01 0.393D-01 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.254D-03 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.911D-03 |PRATT|= 0.192D-02 ANGLE= 76.0 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4002052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.676 0.000 0.000 -50.676 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.676 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.676000000 partial forces ------- FeTe.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26918 *10**21 V / m**2 V20 TOT/SRF= -0.23312 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 0.13459 0.00000 0.00000 0.13459 0.00000 0.00000 0.00000 0.13459 0.00000 0.00000 0.13459 0.00000 0.00000 0.00000 -0.26918 0.00000 0.00000 -0.26918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.44179 *10**21 V / m**2 V20 TOT/SRF= -7.31080 0.01384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22089 0.00000 0.00000 4.22089 0.00000 0.00000 0.00000 4.22089 0.00000 0.00000 4.22089 0.00000 0.00000 0.00000 -8.44179 0.00000 0.00000 -8.44179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.468 0.000 0.000 792.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386168E-03 :DEN : DENSITY INTEGRALS = -12809.239076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48682 0.64049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22005 -0.48682 -0.73323 v5,v5c,v5x 0.12905 0.64049 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238426 -3.5238426 -3.5165927 -3.5165927 -3.5155423 :EIG00006: -3.5139363 -2.2581212 -2.2580964 -2.2568882 -2.2567994 :EIG00011: -2.2566293 -2.2566293 -2.2563858 -2.2563858 -2.2552812 :EIG00016: -2.2552394 -0.4892489 -0.3862945 0.0063727 0.1546190 :EIG00021: 0.1899777 0.1899777 0.2084914 0.2780245 0.2780245 :EIG00026: 0.2885892 0.3204885 0.3755259 0.3917620 0.3917620 :EIG00031: 0.4193279 0.4578564 0.5924299 0.5924299 0.6903448 :EIG00036: 0.7944259 0.7975136 0.8612439 0.8612439 0.8680828 :EIG00041: 1.1339819 1.1478201 1.1562550 1.3373124 1.3373124 :EIG00046: 1.3712135 1.4052742 1.4334488 1.4334488 1.4611034 :EIG00051: 1.5467943 1.5467943 1.6407435 1.6983051 1.7049786 :EIG00056: 1.7049786 1.7081590 1.7306328 1.7629272 1.8657789 :EIG00061: 1.9277451 1.9277451 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156623 0.211737 2.00000000 :BAN00023: 23 0.182551 0.225663 2.00000000 :BAN00024: 24 0.210527 0.293667 2.00000000 :BAN00025: 25 0.240794 0.293667 2.00000000 :BAN00026: 26 0.242852 0.325950 2.00000000 :BAN00027: 27 0.267892 0.331662 2.00000000 :BAN00028: 28 0.276298 0.375535 1.96610038 :BAN00029: 29 0.318344 0.402487 1.87874278 :BAN00030: 30 0.319368 0.415483 1.81727704 :BAN00031: 31 0.350156 0.473216 0.21769360 :BAN00032: 32 0.350709 0.486341 0.12018621 :BAN00033: 33 0.424075 0.592430 0.00000000 :BAN00034: 34 0.424168 0.592430 0.00000000 :BAN00035: 35 0.679208 0.857828 0.00000000 :BAN00036: 36 0.680528 0.877666 0.00000000 :BAN00037: 37 0.700390 0.915323 0.00000000 Energy to separate low and high energystates: -0.04363 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2603 0.0328 2.1652 4.3533 0.0000 1.3515 1.1933 1.2989 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: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1301 0.4566 0.1834 6.2010 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.272428 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7572 9.9766 0.0152 0.6060 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7428 0.1785 0.0543 0.2628 0.0150 0.2954 :VZZ002: EFG INSIDE SPHERE 2 = -8.529874 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.991246992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415223175 Ry :2S 001: 2S -59.339367217 Ry :2PP001: 2P* -51.041506398 Ry :2P 001: 2P -50.124091380 Ry :3S 001: 3S -6.012063451 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.262 0.000 0.000 -843.262 :1S 002: 1S -2322.268603975 Ry :2S 002: 2S -355.324867501 Ry :2PP002: 2P* -332.850011310 Ry :2P 002: 2P -312.675072337 Ry :3S 002: 3S -70.069136243 Ry :3PP002: 3P* -60.831276463 Ry :3P 002: 3P -57.070969079 Ry :3DD002: 3D* -40.782834543 Ry :3D 002: 3D -39.996552305 Ry :4S 002: 4S -11.268552231 Ry :4PP002: 4P* -8.094790053 Ry :4P 002: 4P -7.381352092 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838157 0.000000 14883.072266 14888.910422 :RTO002: 2 114.728926 0.000000 226135.405014 226250.133940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4026805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4002052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015270 :DIS : CHARGE DISTANCE ( 0.0068129 for atom 1 spin 1) 0.0041700 :BIG check (qbig,qrms,qtot) 0.227D-02 0.349D-02 0.417D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002121 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0012094 :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.728D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9878 Expected 0.0393 Next 0.0405 All 0.9846 :INFO : Bounds 0.266D-01 0.200D+00 0.247D+01 0.266D-01 :DIRM : MEMORY 8/8 RESCALE 7.278 RED 0.988 PRED 0.039 NEXT 0.040 :INFO : DMIXM and Projections 0.266D-01 0.405D-01 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.255D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.192D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4002466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.794 0.000 0.000 -50.794 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 -50.794 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 -50.794000000 partial forces ------- FeTe.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26696 *10**21 V / m**2 V20 TOT/SRF= -0.23120 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 0.13348 0.00000 0.00000 0.13348 0.00000 0.00000 0.00000 0.13348 0.00000 0.00000 0.13348 0.00000 0.00000 0.00000 -0.26696 0.00000 0.00000 -0.26696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.44878 *10**21 V / m**2 V20 TOT/SRF= -7.31686 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22439 0.00000 0.00000 4.22439 0.00000 0.00000 0.00000 4.22439 0.00000 0.00000 4.22439 0.00000 0.00000 0.00000 -8.44878 0.00000 0.00000 -8.44878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.632 0.000 0.000 792.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386300E-03 :DEN : DENSITY INTEGRALS = -12809.235906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48683 0.64050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22006 -0.48683 -0.73323 v5,v5c,v5x 0.12905 0.64050 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238883 -3.5238883 -3.5166388 -3.5166388 -3.5155898 :EIG00006: -3.5139839 -2.2581300 -2.2581052 -2.2568970 -2.2568082 :EIG00011: -2.2566366 -2.2566366 -2.2563932 -2.2563932 -2.2552882 :EIG00016: -2.2552463 -0.4892529 -0.3862990 0.0063669 0.1545961 :EIG00021: 0.1899523 0.1899523 0.2084577 0.2780060 0.2780060 :EIG00026: 0.2885576 0.3204523 0.3754856 0.3917374 0.3917374 :EIG00031: 0.4192861 0.4578524 0.5924142 0.5924142 0.6903399 :EIG00036: 0.7944129 0.7975016 0.8612384 0.8612384 0.8680763 :EIG00041: 1.1339737 1.1478161 1.1562496 1.3373072 1.3373072 :EIG00046: 1.3712134 1.4052701 1.4334458 1.4334458 1.4611006 :EIG00051: 1.5467882 1.5467882 1.6407438 1.6982999 1.7049757 :EIG00056: 1.7049757 1.7081505 1.7306233 1.7629256 1.8657743 :EIG00061: 1.9277386 1.9277386 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156613 0.211723 2.00000000 :BAN00023: 23 0.182536 0.225653 2.00000000 :BAN00024: 24 0.210514 0.293642 2.00000000 :BAN00025: 25 0.240786 0.293642 2.00000000 :BAN00026: 26 0.242819 0.325913 2.00000000 :BAN00027: 27 0.267863 0.331638 2.00000000 :BAN00028: 28 0.276268 0.375495 1.96606650 :BAN00029: 29 0.318306 0.402465 1.87884776 :BAN00030: 30 0.319330 0.415463 1.81729299 :BAN00031: 31 0.350116 0.473195 0.21766098 :BAN00032: 32 0.350669 0.486322 0.12014987 :BAN00033: 33 0.424040 0.592414 0.00000000 :BAN00034: 34 0.424133 0.592414 0.00000000 :BAN00035: 35 0.679197 0.857821 0.00000000 :BAN00036: 36 0.680517 0.877658 0.00000000 :BAN00037: 37 0.700379 0.915313 0.00000000 Energy to separate low and high energystates: -0.04363 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2605 0.0328 2.1651 4.3533 0.0000 1.3516 1.1934 1.2989 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1300 0.4565 0.1834 6.2012 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.273444 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7572 9.9766 0.0152 0.6059 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7428 0.1785 0.0543 0.2627 0.0150 0.2953 :VZZ002: EFG INSIDE SPHERE 2 = -8.530695 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.992541532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415268230 Ry :2S 001: 2S -59.339428903 Ry :2PP001: 2P* -51.041566427 Ry :2P 001: 2P -50.124151546 Ry :3S 001: 3S -6.012112116 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.393 0.000 0.000 -843.393 :1S 002: 1S -2322.268607607 Ry :2S 002: 2S -355.324873481 Ry :2PP002: 2P* -332.850016778 Ry :2P 002: 2P -312.675077954 Ry :3S 002: 3S -70.069145844 Ry :3PP002: 3P* -60.831285928 Ry :3P 002: 3P -57.070978631 Ry :3DD002: 3D* -40.782843761 Ry :3D 002: 3D -39.996561563 Ry :4S 002: 4S -11.268561074 Ry :4PP002: 4P* -8.094798723 Ry :4P 002: 4P -7.381360642 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838173 0.000000 14883.072469 14888.910642 :RTO002: 2 114.729087 0.000000 226135.404984 226250.134071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4002466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014667 :DIS : CHARGE DISTANCE ( 0.0065384 for atom 1 spin 1) 0.0040025 :BIG check (qbig,qrms,qtot) 0.218D-02 0.335D-02 0.400D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002045 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0011599 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.725D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9616 Expected 0.0405 Next 0.0407 All 0.9591 :INFO : Bounds 0.277D-01 0.200D+00 0.246D+01 0.277D-01 :DIRM : MEMORY 8/8 RESCALE 7.254 RED 0.962 PRED 0.040 NEXT 0.041 :INFO : DMIXM and Projections 0.277D-01 0.407D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.256D-03 ANGLE= 99.9 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.192D-02 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4002502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245963 :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 50.761 0.000 0.000 -50.761 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 -50.761 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 -50.761000000 partial forces ------- FeTe.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26785 *10**21 V / m**2 V20 TOT/SRF= -0.23196 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 0.13392 0.00000 0.00000 0.13392 0.00000 0.00000 0.00000 0.13392 0.00000 0.00000 0.13392 0.00000 0.00000 0.00000 -0.26785 0.00000 0.00000 -0.26785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.44481 *10**21 V / m**2 V20 TOT/SRF= -7.31342 0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22241 0.00000 0.00000 4.22241 0.00000 0.00000 0.00000 4.22241 0.00000 0.00000 4.22241 0.00000 0.00000 0.00000 -8.44481 0.00000 0.00000 -8.44481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.223 0.000 0.000 793.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386197E-03 :DEN : DENSITY INTEGRALS = -12809.236164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48683 0.64050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22006 -0.48683 -0.73323 v5,v5c,v5x 0.12905 0.64050 -0.51144 :VZERY:v0,v0c,v0x -0.68521 0.00000 -0.68521 v5,v5c,v5x -0.68521 0.00000 -0.68521 :VZERX:v0,v0c,v0x 0.01064 0.71199 -0.70135 v5,v5c,v5x 0.01064 0.71199 -0.70135 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5200 E(BOTTOM)= -3.545 E(TOP)= -3.495 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5238769 -3.5238769 -3.5166272 -3.5166272 -3.5155812 :EIG00006: -3.5139753 -2.2581295 -2.2581047 -2.2568965 -2.2568077 :EIG00011: -2.2566367 -2.2566367 -2.2563932 -2.2563932 -2.2552884 :EIG00016: -2.2552465 -0.4892526 -0.3862988 0.0063688 0.1546020 :EIG00021: 0.1899571 0.1899571 0.2084662 0.2780094 0.2780094 :EIG00026: 0.2885636 0.3204588 0.3754960 0.3917427 0.3917427 :EIG00031: 0.4192968 0.4578540 0.5924176 0.5924176 0.6903399 :EIG00036: 0.7944153 0.7975040 0.8612403 0.8612403 0.8680768 :EIG00041: 1.1339753 1.1478178 1.1562514 1.3373082 1.3373082 :EIG00046: 1.3712145 1.4052717 1.4334469 1.4334469 1.4611008 :EIG00051: 1.5467898 1.5467898 1.6407421 1.6983010 1.7049764 :EIG00056: 1.7049764 1.7081515 1.7306261 1.7629240 1.8657754 :EIG00061: 1.9277410 1.9277410 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156616 0.211726 2.00000000 :BAN00023: 23 0.182538 0.225655 2.00000000 :BAN00024: 24 0.210517 0.293647 2.00000000 :BAN00025: 25 0.240788 0.293647 2.00000000 :BAN00026: 26 0.242826 0.325920 2.00000000 :BAN00027: 27 0.267870 0.331643 2.00000000 :BAN00028: 28 0.276275 0.375505 1.96607463 :BAN00029: 29 0.318314 0.402469 1.87880575 :BAN00030: 30 0.319339 0.415467 1.81728908 :BAN00031: 31 0.350125 0.473199 0.21767336 :BAN00032: 32 0.350677 0.486326 0.12015717 :BAN00033: 33 0.424048 0.592418 0.00000000 :BAN00034: 34 0.424141 0.592418 0.00000000 :BAN00035: 35 0.679199 0.857823 0.00000000 :BAN00036: 36 0.680519 0.877660 0.00000000 :BAN00037: 37 0.700382 0.915315 0.00000000 Energy to separate low and high energystates: -0.04363 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5184 6.2605 0.0328 2.1651 4.3533 0.0000 1.3516 1.1933 1.2989 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4827 0.0593 -0.4577 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1301 0.4565 0.1834 6.2012 0.3045 0.0265 0.2262 :VZZ001: EFG INSIDE SPHERE 1 = -0.274083 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7572 9.9766 0.0152 0.6059 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2566 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: 0.1258 0.1508 1.7428 0.1785 0.0543 0.2627 0.0150 0.2953 :VZZ002: EFG INSIDE SPHERE 2 = -8.530553 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.992289216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415261048 Ry :2S 001: 2S -59.339413846 Ry :2PP001: 2P* -51.041552211 Ry :2P 001: 2P -50.124137261 Ry :3S 001: 3S -6.012100907 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.851 0.000 0.000 -843.851 :1S 002: 1S -2322.268618650 Ry :2S 002: 2S -355.324881423 Ry :2PP002: 2P* -332.850025383 Ry :2P 002: 2P -312.675086364 Ry :3S 002: 3S -70.069148561 Ry :3PP002: 3P* -60.831288853 Ry :3P 002: 3P -57.070981382 Ry :3DD002: 3D* -40.782847067 Ry :3D 002: 3D -39.996564801 Ry :4S 002: 4S -11.268561243 Ry :4PP002: 4P* -8.094798827 Ry :4P 002: 4P -7.381360677 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838177 0.000000 14883.072448 14888.910625 :RTO002: 2 114.729120 0.000000 226135.405375 226250.134495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4002502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2752786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014769 :DIS : CHARGE DISTANCE ( 0.0066074 for atom 1 spin 1) 0.0040422 :BIG check (qbig,qrms,qtot) 0.220D-02 0.339D-02 0.404D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002059 :CHARG: CLM CHARGE TOTAL 4.78516 DISTAN 0.0011720 :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.723D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.0086 Expected 0.0407 Next 0.0444 All 1.0104 :INFO : Bounds 0.274D-01 0.200D+00 0.225D+01 0.274D-01 :DIRM : MEMORY 8/8 RESCALE 7.233 RED 1.009 PRED 0.041 NEXT 0.044 :INFO : DMIXM and Projections 0.274D-01 0.444D-01 :DIRP : |BROYD|= 0.382D-02 |PRATT|= 0.254D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.192D-02 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4011923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.628 0.000 0.000 -50.628 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.628 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.628000000 partial forces ------- FeTe.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40872E+00 :EFG001: EFG = -0.26096 *10**21 V / m**2 V20 TOT/SRF= -0.22600 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 0.13048 0.00000 0.00000 0.13048 0.00000 0.00000 0.00000 0.13048 0.00000 0.00000 0.13048 0.00000 0.00000 0.00000 -0.26096 0.00000 0.00000 -0.26096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10625E+00 :EFG002: EFG = -8.50932 *10**21 V / m**2 V20 TOT/SRF= -7.36929 0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25466 0.00000 0.00000 4.25466 0.00000 0.00000 0.00000 4.25466 0.00000 0.00000 4.25466 0.00000 0.00000 0.00000 -8.50932 0.00000 0.00000 -8.50932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.390 0.000 0.000 800.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388132E-03 :DEN : DENSITY INTEGRALS = -12809.192443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48705 0.64055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22030 -0.48705 -0.73325 v5,v5c,v5x 0.12909 0.64055 -0.51145 :VZERY:v0,v0c,v0x -0.68524 0.00000 -0.68524 v5,v5c,v5x -0.68524 0.00000 -0.68524 :VZERX:v0,v0c,v0x 0.01069 0.71207 -0.70138 v5,v5c,v5x 0.01069 0.71207 -0.70138 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5245403 -3.5245403 -3.5172871 -3.5172871 -3.5162584 :EIG00006: -3.5146519 -2.2582140 -2.2581891 -2.2569802 -2.2568913 :EIG00011: -2.2567057 -2.2567057 -2.2564622 -2.2564622 -2.2553532 :EIG00016: -2.2553114 -0.4892839 -0.3863365 0.0063080 0.1542980 :EIG00021: 0.1896134 0.1896134 0.2079975 0.2777639 0.2777639 :EIG00026: 0.2881177 0.3199492 0.3749219 0.3914064 0.3914064 :EIG00031: 0.4186970 0.4578025 0.5922057 0.5922057 0.6902970 :EIG00036: 0.7942443 0.7973468 0.8611873 0.8611873 0.8680085 :EIG00041: 1.1338732 1.1477728 1.1561790 1.3372704 1.3372704 :EIG00046: 1.3712192 1.4052298 1.4334109 1.4334109 1.4611024 :EIG00051: 1.5467175 1.5467175 1.6407423 1.6982371 1.7049566 :EIG00056: 1.7049566 1.7080646 1.7305019 1.7629247 1.8657349 :EIG00061: 1.9276691 1.9276691 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156493 0.211528 2.00000000 :BAN00023: 23 0.182344 0.225540 2.00000000 :BAN00024: 24 0.210340 0.293315 2.00000000 :BAN00025: 25 0.240695 0.293315 2.00000000 :BAN00026: 26 0.242376 0.325397 2.00000000 :BAN00027: 27 0.267475 0.331296 2.00000000 :BAN00028: 28 0.275864 0.374931 1.96556395 :BAN00029: 29 0.317785 0.402171 1.88028025 :BAN00030: 30 0.318811 0.415205 1.81743799 :BAN00031: 31 0.349566 0.472911 0.21713934 :BAN00032: 32 0.350120 0.486069 0.11957847 :BAN00033: 33 0.423545 0.592206 0.00000000 :BAN00034: 34 0.423641 0.592206 0.00000000 :BAN00035: 35 0.679052 0.857734 0.00000000 :BAN00036: 36 0.680372 0.877570 0.00000000 :BAN00037: 37 0.700230 0.915206 0.00000000 Energy to separate low and high energystates: -0.04369 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86842 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5182 6.2638 0.0328 2.1651 4.3531 0.0000 1.3522 1.1939 1.2994 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4834 0.0593 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1299 0.4563 0.1831 6.2044 0.3040 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.285779 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7561 9.9765 0.0152 0.6056 1.1505 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1258 0.1506 1.7417 0.1783 0.0543 0.2623 0.0150 0.2949 :VZZ002: EFG INSIDE SPHERE 2 = -8.546262 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.009594016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416035306 Ry :2S 001: 2S -59.340319491 Ry :2PP001: 2P* -51.042446226 Ry :2P 001: 2P -50.125032214 Ry :3S 001: 3S -6.012802610 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.838 0.000 0.000 -849.838 :1S 002: 1S -2322.268722950 Ry :2S 002: 2S -355.324980833 Ry :2PP002: 2P* -332.850125323 Ry :2P 002: 2P -312.675186120 Ry :3S 002: 3S -70.069245963 Ry :3PP002: 3P* -60.831386381 Ry :3P 002: 3P -57.071078698 Ry :3DD002: 3D* -40.782944528 Ry :3D 002: 3D -39.996662208 Ry :4S 002: 4S -11.268644592 Ry :4PP002: 4P* -8.094880754 Ry :4P 002: 4P -7.381441524 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838113 0.000000 14883.077109 14888.915222 :RTO002: 2 114.729495 0.000000 226135.406760 226250.136254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3986851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4011923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005406 :DIS : CHARGE DISTANCE ( 0.0033596 for atom 1 spin 1) 0.0019501 :BIG check (qbig,qrms,qtot) 0.112D-02 0.170D-02 0.195D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37597 DISTAN 0.0000898 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006415 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.739D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.4950 Expected 0.0444 Next 0.1476 All 0.5456 :INFO : Bounds 0.502D-01 0.200D+00 0.678D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 7.388 RED 0.495 PRED 0.044 NEXT 0.148 :INFO : DMIXM and Projections 0.502D-01 0.148D+00 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.208D-03 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.777D-02 |PRATT|= 0.192D-02 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4016154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243062 :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 49.448 0.000 0.000 -49.448 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 -49.448 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 -49.448000000 partial forces ------- FeTe.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40880E+00 :EFG001: EFG = -0.24330 *10**21 V / m**2 V20 TOT/SRF= -0.21070 0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12165 0.00000 0.00000 0.12165 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 0.12165 0.00000 0.00000 0.00000 -0.24330 0.00000 0.00000 -0.24330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10625E+00 :EFG002: EFG = -8.53587 *10**21 V / m**2 V20 TOT/SRF= -7.39228 0.01364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.26794 0.00000 0.00000 4.26794 0.00000 0.00000 0.00000 4.26794 0.00000 0.00000 4.26794 0.00000 0.00000 0.00000 -8.53587 0.00000 0.00000 -8.53587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.484 0.000 0.000 796.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386306E-03 :DEN : DENSITY INTEGRALS = -12809.164138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48709 0.64054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22036 -0.48709 -0.73326 v5,v5c,v5x 0.12907 0.64054 -0.51147 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01070 0.71212 -0.70142 v5,v5c,v5x 0.01070 0.71212 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249368 -3.5249368 -3.5176872 -3.5176872 -3.5166913 :EIG00006: -3.5150858 -2.2582694 -2.2582444 -2.2570350 -2.2569461 :EIG00011: -2.2567523 -2.2567523 -2.2565087 -2.2565087 -2.2553973 :EIG00016: -2.2553555 -0.4892948 -0.3863476 0.0062673 0.1541256 :EIG00021: 0.1894043 0.1894043 0.2077270 0.2776164 0.2776164 :EIG00026: 0.2878326 0.3196271 0.3745839 0.3911953 0.3911953 :EIG00031: 0.4183442 0.4577541 0.5920707 0.5920707 0.6902833 :EIG00036: 0.7941557 0.7972388 0.8611528 0.8611528 0.8679575 :EIG00041: 1.1338057 1.1477300 1.1561155 1.3372476 1.3372476 :EIG00046: 1.3712037 1.4051877 1.4333769 1.4333769 1.4611016 :EIG00051: 1.5466665 1.5466665 1.6407498 1.6981823 1.7049364 :EIG00056: 1.7049364 1.7080184 1.7304216 1.7629464 1.8657111 :EIG00061: 1.9276081 1.9276081 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156419 0.211401 2.00000000 :BAN00023: 23 0.182224 0.225474 2.00000000 :BAN00024: 24 0.210225 0.293116 2.00000000 :BAN00025: 25 0.240639 0.293116 2.00000000 :BAN00026: 26 0.242102 0.325070 2.00000000 :BAN00027: 27 0.267242 0.331069 2.00000000 :BAN00028: 28 0.275612 0.374593 1.96528238 :BAN00029: 29 0.317464 0.401986 1.88103509 :BAN00030: 30 0.318494 0.415045 1.81752315 :BAN00031: 31 0.349219 0.472728 0.21692217 :BAN00032: 32 0.349774 0.485905 0.11923722 :BAN00033: 33 0.423234 0.592071 0.00000000 :BAN00034: 34 0.423331 0.592071 0.00000000 :BAN00035: 35 0.678957 0.857671 0.00000000 :BAN00036: 36 0.680278 0.877510 0.00000000 :BAN00037: 37 0.700127 0.915142 0.00000000 Energy to separate low and high energystates: -0.04373 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86813 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46410 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4492 6.5181 6.2658 0.0328 2.1651 4.3530 0.0000 1.3526 1.1942 1.2997 2.4193 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4562 0.1830 6.2064 0.3037 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.300050 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: 1.2770 1.7554 9.9765 0.0152 0.6054 1.1500 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1258 0.1505 1.7410 0.1782 0.0542 0.2621 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.557239 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.020211254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3630139275 = 26.0967995977 sum_i Sigma_oo(i)*n(i)/2= 81.4315626965 *n/2= 81.4359708892 :EORB -0.745710984464 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416405373 Ry :2S 001: 2S -59.340839740 Ry :2PP001: 2P* -51.042950781 Ry :2P 001: 2P -50.125538085 Ry :3S 001: 3S -6.013233121 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.085 0.000 0.000 -847.085 :1S 002: 1S -2322.268840281 Ry :2S 002: 2S -355.325092685 Ry :2PP002: 2P* -332.850238259 Ry :2P 002: 2P -312.675298722 Ry :3S 002: 3S -70.069343930 Ry :3PP002: 3P* -60.831485006 Ry :3P 002: 3P -57.071176447 Ry :3DD002: 3D* -40.783044399 Ry :3D 002: 3D -39.996761810 Ry :4S 002: 4S -11.268706231 Ry :4PP002: 4P* -8.094940093 Ry :4P 002: 4P -7.381499004 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838026 0.000000 14883.078860 14888.916885 :RTO002: 2 114.728471 0.000000 226135.410542 226250.139013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3964382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4016154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2748861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001925 :DIS : CHARGE DISTANCE ( 0.0017638 for atom 1 spin 1) 0.0009781 :BIG check (qbig,qrms,qtot) 0.588D-03 0.887D-03 0.978D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37611 DISTAN 0.0000799 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003076 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.726D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.7141 Expected 0.1476 Next 0.3979 All 0.4860 :INFO : Bounds 0.100D+00 0.200D+00 0.251D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 7.260 RED 0.714 PRED 0.148 NEXT 0.398 :INFO : DMIXM and Projections 0.100D+00 0.398D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.363D-03 ANGLE= 121.2 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.187D-02 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4014822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.601 0.000 0.000 -50.601 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 -50.601 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 -50.601000000 partial forces ------- FeTe.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40881E+00 :EFG001: EFG = -0.23756 *10**21 V / m**2 V20 TOT/SRF= -0.20574 0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11878 0.00000 0.00000 0.11878 0.00000 0.00000 0.00000 0.11878 0.00000 0.00000 0.11878 0.00000 0.00000 0.00000 -0.23756 0.00000 0.00000 -0.23756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10626E+00 :EFG002: EFG = -8.51818 *10**21 V / m**2 V20 TOT/SRF= -7.37696 0.01367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25909 0.00000 0.00000 4.25909 0.00000 0.00000 0.00000 4.25909 0.00000 0.00000 4.25909 0.00000 0.00000 0.00000 -8.51818 0.00000 0.00000 -8.51818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.756 0.000 0.000 791.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384974E-03 :DEN : DENSITY INTEGRALS = -12809.163653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48705 0.64052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22032 -0.48705 -0.73327 v5,v5c,v5x 0.12905 0.64052 -0.51147 :VZERY:v0,v0c,v0x -0.68524 0.00000 -0.68524 v5,v5c,v5x -0.68524 0.00000 -0.68524 :VZERX:v0,v0c,v0x 0.01069 0.71212 -0.70143 v5,v5c,v5x 0.01069 0.71212 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249440 -3.5249440 -3.5176945 -3.5176945 -3.5166881 :EIG00006: -3.5150826 -2.2582575 -2.2582326 -2.2570232 -2.2569344 :EIG00011: -2.2567455 -2.2567455 -2.2565019 -2.2565019 -2.2553919 :EIG00016: -2.2553500 -0.4892861 -0.3863355 0.0062644 0.1541239 :EIG00021: 0.1894067 0.1894067 0.2077232 0.2776215 0.2776215 :EIG00026: 0.2878321 0.3196287 0.3745764 0.3911931 0.3911931 :EIG00031: 0.4183376 0.4577475 0.5920735 0.5920735 0.6902948 :EIG00036: 0.7941671 0.7972364 0.8611493 0.8611493 0.8679597 :EIG00041: 1.1338098 1.1477206 1.1561037 1.3372469 1.3372469 :EIG00046: 1.3711913 1.4051808 1.4333728 1.4333728 1.4611034 :EIG00051: 1.5466675 1.5466675 1.6407744 1.6981791 1.7049363 :EIG00056: 1.7049363 1.7080269 1.7304178 1.7629771 1.8657154 :EIG00061: 1.9275947 1.9275947 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156417 0.211397 2.00000000 :BAN00023: 23 0.182227 0.225480 2.00000000 :BAN00024: 24 0.210223 0.293121 2.00000000 :BAN00025: 25 0.240643 0.293121 2.00000000 :BAN00026: 26 0.242101 0.325071 2.00000000 :BAN00027: 27 0.267239 0.331066 2.00000000 :BAN00028: 28 0.275611 0.374586 1.96527855 :BAN00029: 29 0.317463 0.401985 1.88107178 :BAN00030: 30 0.318492 0.415046 1.81751411 :BAN00031: 31 0.349217 0.472725 0.21690326 :BAN00032: 32 0.349772 0.485903 0.11923230 :BAN00033: 33 0.423231 0.592074 0.00000000 :BAN00034: 34 0.423328 0.592074 0.00000000 :BAN00035: 35 0.678961 0.857669 0.00000000 :BAN00036: 36 0.680282 0.877511 0.00000000 :BAN00037: 37 0.700118 0.915146 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86812 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5182 6.2626 0.0328 2.1652 4.3530 0.0000 1.3538 1.1956 1.3014 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3696 0.1297 0.4563 0.1831 6.2033 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.149328 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9765 0.0152 0.6058 1.1513 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 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: 0.1259 0.1506 1.7426 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.473950 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.016885130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416340983 Ry :2S 001: 2S -59.340819229 Ry :2PP001: 2P* -51.042924491 Ry :2P 001: 2P -50.125512283 Ry :3S 001: 3S -6.013237816 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 843.298 0.000 0.000 -843.298 :1S 002: 1S -2322.268883300 Ry :2S 002: 2S -355.325127212 Ry :2PP002: 2P* -332.850274608 Ry :2P 002: 2P -312.675334531 Ry :3S 002: 3S -70.069360570 Ry :3PP002: 3P* -60.831502427 Ry :3P 002: 3P -57.071193036 Ry :3DD002: 3D* -40.783063311 Ry :3D 002: 3D -39.996780438 Ry :4S 002: 4S -11.268700799 Ry :4PP002: 4P* -8.094933963 Ry :4P 002: 4P -7.381492221 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839059 0.000000 14883.078303 14888.917362 :RTO002: 2 114.732772 0.000000 226135.413122 226250.145894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4014822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013732 :DIS : CHARGE DISTANCE ( 0.0028191 for atom 1 spin 1) 0.0020961 :BIG check (qbig,qrms,qtot) 0.940D-03 0.157D-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 7.37633 DISTAN 0.0001610 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005648 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.703D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 1.9284 Expected 0.3979 Next 0.2102 All 1.8428 :INFO : Bounds 0.545D-01 0.200D+00 0.476D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 7.034 RED 1.928 PRED 0.398 NEXT 0.210 :INFO : DMIXM and Projections 0.545D-01 0.210D+00 :DIRP : |BROYD|= 0.436D-03 |PRATT|= 0.384D-03 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.187D-02 ANGLE= 103.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4014846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.542 0.000 0.000 -51.542 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.542 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.542000000 partial forces ------- FeTe.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40882E+00 :EFG001: EFG = -0.23696 *10**21 V / m**2 V20 TOT/SRF= -0.20521 0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11848 0.00000 0.00000 0.11848 0.00000 0.00000 0.00000 0.11848 0.00000 0.00000 0.11848 0.00000 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10627E+00 :EFG002: EFG = -8.50821 *10**21 V / m**2 V20 TOT/SRF= -7.36832 0.01367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.25410 0.00000 0.00000 4.25410 0.00000 0.00000 0.00000 4.25410 0.00000 0.00000 4.25410 0.00000 0.00000 0.00000 -8.50821 0.00000 0.00000 -8.50821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.210 0.000 0.000 791.210 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383785E-03 :DEN : DENSITY INTEGRALS = -12809.162920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48703 0.64051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22031 -0.48703 -0.73327 v5,v5c,v5x 0.12904 0.64051 -0.51147 :VZERY:v0,v0c,v0x -0.68524 0.00000 -0.68524 v5,v5c,v5x -0.68524 0.00000 -0.68524 :VZERX:v0,v0c,v0x 0.01069 0.71213 -0.70144 v5,v5c,v5x 0.01069 0.71213 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249417 -3.5249417 -3.5176922 -3.5176922 -3.5167007 :EIG00006: -3.5150952 -2.2582538 -2.2582289 -2.2570193 -2.2569305 :EIG00011: -2.2567425 -2.2567425 -2.2564989 -2.2564989 -2.2553891 :EIG00016: -2.2553472 -0.4892813 -0.3863296 0.0062662 0.1541297 :EIG00021: 0.1894048 0.1894048 0.2077280 0.2776218 0.2776218 :EIG00026: 0.2878240 0.3196196 0.3745811 0.3911905 0.3911905 :EIG00031: 0.4183420 0.4577466 0.5920735 0.5920735 0.6902992 :EIG00036: 0.7941732 0.7972325 0.8611514 0.8611514 0.8679561 :EIG00041: 1.1338103 1.1477187 1.1560989 1.3372483 1.3372483 :EIG00046: 1.3711899 1.4051798 1.4333717 1.4333717 1.4611056 :EIG00051: 1.5466692 1.5466692 1.6407778 1.6981758 1.7049365 :EIG00056: 1.7049365 1.7080296 1.7304193 1.7629861 1.8657185 :EIG00061: 1.9275922 1.9275922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156420 0.211398 2.00000000 :BAN00023: 23 0.182227 0.225482 2.00000000 :BAN00024: 24 0.210223 0.293120 2.00000000 :BAN00025: 25 0.240645 0.293120 2.00000000 :BAN00026: 26 0.242099 0.325063 2.00000000 :BAN00027: 27 0.267241 0.331060 2.00000000 :BAN00028: 28 0.275609 0.374590 1.96528605 :BAN00029: 29 0.317461 0.401983 1.88100984 :BAN00030: 30 0.318492 0.415046 1.81752096 :BAN00031: 31 0.349212 0.472724 0.21695017 :BAN00032: 32 0.349767 0.485901 0.11923298 :BAN00033: 33 0.423227 0.592074 0.00000000 :BAN00034: 34 0.423325 0.592074 0.00000000 :BAN00035: 35 0.678961 0.857669 0.00000000 :BAN00036: 36 0.680282 0.877512 0.00000000 :BAN00037: 37 0.700117 0.915148 0.00000000 Energy to separate low and high energystates: -0.04373 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86812 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5182 6.2627 0.0328 2.1652 4.3530 0.0000 1.3539 1.1955 1.3014 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3696 0.1297 0.4563 0.1831 6.2033 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.153406 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9765 0.0152 0.6058 1.1512 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: 1.1512 -0.3971 0.0144 -0.4426 9.9223 -2.2567 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: 0.1258 0.1506 1.7426 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.474833 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.016833864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416311707 Ry :2S 001: 2S -59.340800096 Ry :2PP001: 2P* -51.042903813 Ry :2P 001: 2P -50.125491748 Ry :3S 001: 3S -6.013240421 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 842.912 0.000 0.000 -842.912 :1S 002: 1S -2322.268925997 Ry :2S 002: 2S -355.325159649 Ry :2PP002: 2P* -332.850309277 Ry :2P 002: 2P -312.675368544 Ry :3S 002: 3S -70.069374141 Ry :3PP002: 3P* -60.831516765 Ry :3P 002: 3P -57.071206676 Ry :3DD002: 3D* -40.783079092 Ry :3D 002: 3D -39.996795957 Ry :4S 002: 4S -11.268699966 Ry :4PP002: 4P* -8.094932610 Ry :4P 002: 4P -7.381490385 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839084 0.000000 14883.078028 14888.917112 :RTO002: 2 114.732226 0.000000 226135.414915 226250.147141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4014846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013277 :DIS : CHARGE DISTANCE ( 0.0028346 for atom 1 spin 1) 0.0020812 :BIG check (qbig,qrms,qtot) 0.945D-03 0.157D-02 0.208D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37640 DISTAN 0.0001590 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005654 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.682D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9944 Expected 0.2102 Next 0.1413 All 1.0005 :INFO : Bounds 0.545D-01 0.200D+00 0.708D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 6.822 RED 0.994 PRED 0.210 NEXT 0.141 :INFO : DMIXM and Projections 0.545D-01 0.141D+00 :DIRP : |BROYD|= 0.294D-02 |PRATT|= 0.368D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.564D-02 |PRATT|= 0.186D-02 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4015501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.702 0.000 0.000 -51.702 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 -51.702 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 -51.702000000 partial forces ------- FeTe.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40879E+00 :EFG001: EFG = -0.24351 *10**21 V / m**2 V20 TOT/SRF= -0.21088 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 0.12175 0.00000 0.00000 0.12175 0.00000 0.00000 0.00000 0.12175 0.00000 0.00000 0.12175 0.00000 0.00000 0.00000 -0.24351 0.00000 0.00000 -0.24351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10623E+00 :EFG002: EFG = -8.57628 *10**21 V / m**2 V20 TOT/SRF= -7.42728 0.01366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28814 0.00000 0.00000 4.28814 0.00000 0.00000 0.00000 4.28814 0.00000 0.00000 4.28814 0.00000 0.00000 0.00000 -8.57628 0.00000 0.00000 -8.57628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.568 0.000 0.000 795.568 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391816E-03 :DEN : DENSITY INTEGRALS = -12809.165726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48715 0.64057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22040 -0.48715 -0.73325 v5,v5c,v5x 0.12909 0.64057 -0.51148 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01070 0.71210 -0.70140 v5,v5c,v5x 0.01070 0.71210 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249678 -3.5249678 -3.5177183 -3.5177183 -3.5166340 :EIG00006: -3.5150283 -2.2582874 -2.2582625 -2.2570542 -2.2569652 :EIG00011: -2.2567699 -2.2567699 -2.2565263 -2.2565263 -2.2554148 :EIG00016: -2.2553729 -0.4893128 -0.3863699 0.0062570 0.1540939 :EIG00021: 0.1894147 0.1894147 0.2076954 0.2776168 0.2776168 :EIG00026: 0.2878677 0.3196696 0.3745449 0.3912034 0.3912034 :EIG00031: 0.4183056 0.4577487 0.5920660 0.5920660 0.6902722 :EIG00036: 0.7941310 0.7972543 0.8611418 0.8611418 0.8679785 :EIG00041: 1.1338038 1.1477315 1.1561278 1.3372459 1.3372459 :EIG00046: 1.3711972 1.4051837 1.4333746 1.4333746 1.4610965 :EIG00051: 1.5466545 1.5466545 1.6407476 1.6981929 1.7049350 :EIG00056: 1.7049350 1.7080145 1.7304072 1.7629252 1.8657003 :EIG00061: 1.9276114 1.9276114 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156402 0.211390 2.00000000 :BAN00023: 23 0.182227 0.225465 2.00000000 :BAN00024: 24 0.210223 0.293121 2.00000000 :BAN00025: 25 0.240631 0.293121 2.00000000 :BAN00026: 26 0.242107 0.325104 2.00000000 :BAN00027: 27 0.267229 0.331091 2.00000000 :BAN00028: 28 0.275622 0.374554 1.96523481 :BAN00029: 29 0.317468 0.401991 1.88141687 :BAN00030: 30 0.318484 0.415047 1.81747198 :BAN00031: 31 0.349240 0.472729 0.21665918 :BAN00032: 32 0.349795 0.485905 0.11921716 :BAN00033: 33 0.423240 0.592066 0.00000000 :BAN00034: 34 0.423337 0.592066 0.00000000 :BAN00035: 35 0.678958 0.857667 0.00000000 :BAN00036: 36 0.680279 0.877504 0.00000000 :BAN00037: 37 0.700124 0.915136 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86811 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :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: 0.4493 6.5182 6.2625 0.0328 2.1652 4.3530 0.0000 1.3537 1.1958 1.3016 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4563 0.1831 6.2032 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.127954 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: 1.2770 1.7571 9.9765 0.0152 0.6058 1.1513 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: 1.1512 -0.3971 0.0144 -0.4427 9.9223 -2.2567 0.0002 -2.1066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7427 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.468953 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.017562263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416544841 Ry :2S 001: 2S -59.340954595 Ry :2PP001: 2P* -51.043070116 Ry :2P 001: 2P -50.125656970 Ry :3S 001: 3S -6.013237258 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.167 0.000 0.000 -846.167 :1S 002: 1S -2322.268668309 Ry :2S 002: 2S -355.324964375 Ry :2PP002: 2P* -332.850100356 Ry :2P 002: 2P -312.675163635 Ry :3S 002: 3S -70.069295784 Ry :3PP002: 3P* -60.831433645 Ry :3P 002: 3P -57.071127940 Ry :3DD002: 3D* -40.782986952 Ry :3D 002: 3D -39.996705451 Ry :4S 002: 4S -11.268714208 Ry :4PP002: 4P* -8.094950200 Ry :4P 002: 4P -7.381511084 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838775 0.000000 14883.080301 14888.919076 :RTO002: 2 114.735846 0.000000 226135.403546 226250.139393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4015501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016523 :DIS : CHARGE DISTANCE ( 0.0027230 for atom 1 spin 1) 0.0021877 :BIG check (qbig,qrms,qtot) 0.908D-03 0.159D-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 7.37587 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005609 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.652D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.1164 Expected 0.1413 Next 0.1488 All 1.0014 :INFO : Bounds 0.544D-01 0.200D+00 0.672D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 6.522 RED 1.116 PRED 0.141 NEXT 0.149 :INFO : DMIXM and Projections 0.544D-01 0.149D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.431D-03 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.186D-02 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4016258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.599 0.000 0.000 -50.599 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.599 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.599000000 partial forces ------- FeTe.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40882E+00 :EFG001: EFG = -0.24265 *10**21 V / m**2 V20 TOT/SRF= -0.21014 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 0.12133 0.00000 0.00000 0.12133 0.00000 0.00000 0.00000 0.12133 0.00000 0.00000 0.12133 0.00000 0.00000 0.00000 -0.24265 0.00000 0.00000 -0.24265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10621E+00 :EFG002: EFG = -8.59660 *10**21 V / m**2 V20 TOT/SRF= -7.44487 0.01361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29830 0.00000 0.00000 4.29830 0.00000 0.00000 0.00000 4.29830 0.00000 0.00000 4.29830 0.00000 0.00000 0.00000 -8.59660 0.00000 0.00000 -8.59660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.019 0.000 0.000 794.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392576E-03 :DEN : DENSITY INTEGRALS = -12809.164709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48713 0.64053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22038 -0.48713 -0.73325 v5,v5c,v5x 0.12906 0.64053 -0.51147 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01071 0.71209 -0.70138 v5,v5c,v5x 0.01071 0.71209 -0.70138 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249577 -3.5249577 -3.5177083 -3.5177083 -3.5166337 :EIG00006: -3.5150281 -2.2583132 -2.2582883 -2.2570800 -2.2569911 :EIG00011: -2.2567893 -2.2567893 -2.2565457 -2.2565457 -2.2554325 :EIG00016: -2.2553906 -0.4893185 -0.3863785 0.0062586 0.1541082 :EIG00021: 0.1894231 0.1894231 0.2077136 0.2776182 0.2776182 :EIG00026: 0.2878700 0.3196747 0.3745602 0.3912079 0.3912079 :EIG00031: 0.4183191 0.4577365 0.5920550 0.5920550 0.6902708 :EIG00036: 0.7941263 0.7972525 0.8611469 0.8611469 0.8679766 :EIG00041: 1.1337937 1.1477307 1.1561277 1.3372563 1.3372563 :EIG00046: 1.3711917 1.4051772 1.4333658 1.4333658 1.4611014 :EIG00051: 1.5466454 1.5466454 1.6407145 1.6981841 1.7049290 :EIG00056: 1.7049290 1.7080164 1.7304048 1.7629014 1.8656969 :EIG00061: 1.9276189 1.9276189 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156405 0.211388 2.00000000 :BAN00023: 23 0.182228 0.225462 2.00000000 :BAN00024: 24 0.210219 0.293125 2.00000000 :BAN00025: 25 0.240626 0.293125 2.00000000 :BAN00026: 26 0.242117 0.325111 2.00000000 :BAN00027: 27 0.267246 0.331090 2.00000000 :BAN00028: 28 0.275634 0.374569 1.96526003 :BAN00029: 29 0.317480 0.401995 1.88133456 :BAN00030: 30 0.318498 0.415052 1.81745592 :BAN00031: 31 0.349250 0.472727 0.21672129 :BAN00032: 32 0.349804 0.485901 0.11922820 :BAN00033: 33 0.423242 0.592055 0.00000000 :BAN00034: 34 0.423340 0.592055 0.00000000 :BAN00035: 35 0.678949 0.857660 0.00000000 :BAN00036: 36 0.680269 0.877498 0.00000000 :BAN00037: 37 0.700127 0.915136 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86812 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5181 6.2624 0.0328 2.1652 4.3530 0.0000 1.3537 1.1958 1.3015 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4577 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4563 0.1831 6.2031 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.130046 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7572 9.9765 0.0152 0.6058 1.1514 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: 1.1512 -0.3971 0.0144 -0.4427 9.9223 -2.2567 0.0002 -2.1067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7428 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.466557 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.017794093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416593797 Ry :2S 001: 2S -59.340989299 Ry :2PP001: 2P* -51.043107456 Ry :2P 001: 2P -50.125694084 Ry :3S 001: 3S -6.013231884 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.189 0.000 0.000 -845.189 :1S 002: 1S -2322.268635188 Ry :2S 002: 2S -355.324945364 Ry :2PP002: 2P* -332.850078391 Ry :2P 002: 2P -312.675142542 Ry :3S 002: 3S -70.069300683 Ry :3PP002: 3P* -60.831437564 Ry :3P 002: 3P -57.071132744 Ry :3DD002: 3D* -40.782989103 Ry :3D 002: 3D -39.996707932 Ry :4S 002: 4S -11.268735127 Ry :4PP002: 4P* -8.094971343 Ry :4P 002: 4P -7.381532520 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838448 0.000000 14883.080747 14888.919195 :RTO002: 2 114.736367 0.000000 226135.401557 226250.137924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4016258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017613 :DIS : CHARGE DISTANCE ( 0.0027454 for atom 1 spin 1) 0.0022533 :BIG check (qbig,qrms,qtot) 0.915D-03 0.163D-02 0.225D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37559 DISTAN 0.0002143 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005650 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.621D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 1.0534 Expected 0.1488 Next 0.1444 All 1.0121 :INFO : Bounds 0.538D-01 0.200D+00 0.693D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 6.214 RED 1.053 PRED 0.149 NEXT 0.144 :INFO : DMIXM and Projections 0.538D-01 0.144D+00 :DIRP : |BROYD|= 0.682D-03 |PRATT|= 0.446D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.948D-03 |PRATT|= 0.186D-02 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4015729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.170 0.000 0.000 -51.170 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 -51.170 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 -51.170000000 partial forces ------- FeTe.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40880E+00 :EFG001: EFG = -0.24210 *10**21 V / m**2 V20 TOT/SRF= -0.20967 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 0.12105 0.00000 0.00000 0.12105 0.00000 0.00000 0.00000 0.12105 0.00000 0.00000 0.12105 0.00000 0.00000 0.00000 -0.24210 0.00000 0.00000 -0.24210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10622E+00 :EFG002: EFG = -8.58885 *10**21 V / m**2 V20 TOT/SRF= -7.43816 0.01364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29442 0.00000 0.00000 4.29442 0.00000 0.00000 0.00000 4.29442 0.00000 0.00000 4.29442 0.00000 0.00000 0.00000 -8.58885 0.00000 0.00000 -8.58885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.989 0.000 0.000 794.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392719E-03 :DEN : DENSITY INTEGRALS = -12809.165225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48715 0.64056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22040 -0.48715 -0.73325 v5,v5c,v5x 0.12908 0.64056 -0.51148 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01070 0.71209 -0.70139 v5,v5c,v5x 0.01070 0.71209 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249675 -3.5249675 -3.5177181 -3.5177181 -3.5166311 :EIG00006: -3.5150255 -2.2583010 -2.2582761 -2.2570679 -2.2569790 :EIG00011: -2.2567809 -2.2567809 -2.2565373 -2.2565373 -2.2554251 :EIG00016: -2.2553832 -0.4893177 -0.3863766 0.0062564 0.1540959 :EIG00021: 0.1894175 0.1894175 0.2076992 0.2776162 0.2776162 :EIG00026: 0.2878707 0.3196741 0.3745467 0.3912047 0.3912047 :EIG00031: 0.4183069 0.4577437 0.5920603 0.5920603 0.6902699 :EIG00036: 0.7941263 0.7972546 0.8611427 0.8611427 0.8679793 :EIG00041: 1.1337996 1.1477316 1.1561291 1.3372492 1.3372492 :EIG00046: 1.3711943 1.4051805 1.4333709 1.4333709 1.4610969 :EIG00051: 1.5466496 1.5466496 1.6407358 1.6981905 1.7049324 :EIG00056: 1.7049324 1.7080141 1.7304045 1.7629142 1.8656976 :EIG00061: 1.9276144 1.9276144 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156401 0.211388 2.00000000 :BAN00023: 23 0.182227 0.225462 2.00000000 :BAN00024: 24 0.210221 0.293122 2.00000000 :BAN00025: 25 0.240628 0.293122 2.00000000 :BAN00026: 26 0.242110 0.325108 2.00000000 :BAN00027: 27 0.267233 0.331092 2.00000000 :BAN00028: 28 0.275626 0.374556 1.96523990 :BAN00029: 29 0.317472 0.401992 1.88141629 :BAN00030: 30 0.318487 0.415048 1.81746216 :BAN00031: 31 0.349244 0.472727 0.21666223 :BAN00032: 32 0.349799 0.485903 0.11921942 :BAN00033: 33 0.423240 0.592060 0.00000000 :BAN00034: 34 0.423338 0.592060 0.00000000 :BAN00035: 35 0.678954 0.857664 0.00000000 :BAN00036: 36 0.680275 0.877501 0.00000000 :BAN00037: 37 0.700125 0.915135 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86811 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5182 6.2625 0.0328 2.1652 4.3530 0.0000 1.3537 1.1958 1.3016 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4577 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4563 0.1831 6.2031 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.126871 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7572 9.9765 0.0152 0.6058 1.1514 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: 1.1512 -0.3971 0.0144 -0.4427 9.9223 -2.2567 0.0002 -2.1067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7428 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.467817 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.017778889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416583810 Ry :2S 001: 2S -59.340984331 Ry :2PP001: 2P* -51.043101515 Ry :2P 001: 2P -50.125688218 Ry :3S 001: 3S -6.013237038 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.773 0.000 0.000 -845.773 :1S 002: 1S -2322.268637828 Ry :2S 002: 2S -355.324944464 Ry :2PP002: 2P* -332.850078180 Ry :2P 002: 2P -312.675142125 Ry :3S 002: 3S -70.069294392 Ry :3PP002: 3P* -60.831431503 Ry :3P 002: 3P -57.071126464 Ry :3DD002: 3D* -40.782983427 Ry :3D 002: 3D -39.996702178 Ry :4S 002: 4S -11.268724947 Ry :4PP002: 4P* -8.094961224 Ry :4P 002: 4P -7.381522413 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838614 0.000000 14883.080682 14888.919296 :RTO002: 2 114.736347 0.000000 226135.402016 226250.138363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2714989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4015729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2750611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017214 :DIS : CHARGE DISTANCE ( 0.0027231 for atom 1 spin 1) 0.0022223 :BIG check (qbig,qrms,qtot) 0.908D-03 0.161D-02 0.222D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37574 DISTAN 0.0002065 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005603 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.596D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9775 Expected 0.1444 Next 0.1063 All 0.9901 :INFO : Bounds 0.543D-01 0.200D+00 0.941D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 5.960 RED 0.978 PRED 0.144 NEXT 0.106 :INFO : DMIXM and Projections 0.543D-01 0.106D+00 :DIRP : |BROYD|= 0.791D-03 |PRATT|= 0.416D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.185D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4016367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.784 0.000 0.000 -50.784 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 -50.784 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 -50.784000000 partial forces ------- FeTe.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40877E+00 :EFG001: EFG = -0.26213 *10**21 V / m**2 V20 TOT/SRF= -0.22701 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 0.13106 0.00000 0.00000 0.13106 0.00000 0.00000 0.00000 0.13106 0.00000 0.00000 0.13106 0.00000 0.00000 0.00000 -0.26213 0.00000 0.00000 -0.26213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10623E+00 :EFG002: EFG = -8.57807 *10**21 V / m**2 V20 TOT/SRF= -7.42882 0.01366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28903 0.00000 0.00000 4.28903 0.00000 0.00000 0.00000 4.28903 0.00000 0.00000 4.28903 0.00000 0.00000 0.00000 -8.57807 0.00000 0.00000 -8.57807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.327 0.000 0.000 799.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391918E-03 :DEN : DENSITY INTEGRALS = -12809.169855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48722 0.64057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22046 -0.48722 -0.73324 v5,v5c,v5x 0.12911 0.64057 -0.51146 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01071 0.71209 -0.70138 v5,v5c,v5x 0.01071 0.71209 -0.70138 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249681 -3.5249681 -3.5177184 -3.5177184 -3.5166087 :EIG00006: -3.5150030 -2.2582665 -2.2582416 -2.2570330 -2.2569441 :EIG00011: -2.2567469 -2.2567469 -2.2565032 -2.2565032 -2.2553914 :EIG00016: -2.2553495 -0.4893094 -0.3863651 0.0062580 0.1540858 :EIG00021: 0.1894196 0.1894196 0.2076818 0.2776211 0.2776211 :EIG00026: 0.2878779 0.3196791 0.3745385 0.3912128 0.3912128 :EIG00031: 0.4182967 0.4577571 0.5920782 0.5920782 0.6902662 :EIG00036: 0.7941233 0.7972616 0.8611387 0.8611387 0.8679820 :EIG00041: 1.1338039 1.1477363 1.1561363 1.3372441 1.3372441 :EIG00046: 1.3712132 1.4051960 1.4333836 1.4333836 1.4611020 :EIG00051: 1.5466588 1.5466588 1.6407248 1.6982003 1.7049383 :EIG00056: 1.7049383 1.7080102 1.7304135 1.7629006 1.8656982 :EIG00061: 1.9276211 1.9276211 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156402 0.211396 2.00000000 :BAN00023: 23 0.182232 0.225467 2.00000000 :BAN00024: 24 0.210230 0.293125 2.00000000 :BAN00025: 25 0.240634 0.293125 2.00000000 :BAN00026: 26 0.242106 0.325113 2.00000000 :BAN00027: 27 0.267225 0.331101 2.00000000 :BAN00028: 28 0.275624 0.374548 1.96521737 :BAN00029: 29 0.317469 0.401999 1.88152962 :BAN00030: 30 0.318482 0.415053 1.81747439 :BAN00031: 31 0.349250 0.472737 0.21656860 :BAN00032: 32 0.349805 0.485914 0.11921001 :BAN00033: 33 0.423246 0.592078 0.00000000 :BAN00034: 34 0.423343 0.592078 0.00000000 :BAN00035: 35 0.678959 0.857671 0.00000000 :BAN00036: 36 0.680281 0.877507 0.00000000 :BAN00037: 37 0.700127 0.915133 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86811 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5182 6.2625 0.0328 2.1652 4.3530 0.0000 1.3536 1.1959 1.3016 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3696 0.1297 0.4563 0.1831 6.2031 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.120692 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7571 9.9765 0.0152 0.6058 1.1513 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7427 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.468616 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.016962516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416489409 Ry :2S 001: 2S -59.340896662 Ry :2PP001: 2P* -51.043011974 Ry :2P 001: 2P -50.125598886 Ry :3S 001: 3S -6.013226372 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.206 0.000 0.000 -849.206 :1S 002: 1S -2322.268640711 Ry :2S 002: 2S -355.324932324 Ry :2PP002: 2P* -332.850069292 Ry :2P 002: 2P -312.675132287 Ry :3S 002: 3S -70.069258973 Ry :3PP002: 3P* -60.831396958 Ry :3P 002: 3P -57.071091320 Ry :3DD002: 3D* -40.782950463 Ry :3D 002: 3D -39.996668948 Ry :4S 002: 4S -11.268688390 Ry :4PP002: 4P* -8.094925065 Ry :4P 002: 4P -7.381486484 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838961 0.000000 14883.079514 14888.918475 :RTO002: 2 114.735370 0.000000 226135.402446 226250.137816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4016367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015863 :DIS : CHARGE DISTANCE ( 0.0027384 for atom 1 spin 1) 0.0021623 :BIG check (qbig,qrms,qtot) 0.913D-03 0.158D-02 0.216D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001928 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005860 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.578D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9914 Expected 0.1063 Next 0.1038 All 1.0409 :INFO : Bounds 0.522D-01 0.200D+00 0.963D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 5.780 RED 0.991 PRED 0.106 NEXT 0.104 :INFO : DMIXM and Projections 0.522D-01 0.104D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.362D-03 ANGLE= 106.8 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.185D-02 ANGLE= 111.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4016205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.879 0.000 0.000 -49.879 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.879 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.879000000 partial forces ------- FeTe.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40877E+00 :EFG001: EFG = -0.26144 *10**21 V / m**2 V20 TOT/SRF= -0.22642 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 0.13072 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 = 0.10623E+00 :EFG002: EFG = -8.58002 *10**21 V / m**2 V20 TOT/SRF= -7.43052 0.01365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29001 0.00000 0.00000 4.29001 0.00000 0.00000 0.00000 4.29001 0.00000 0.00000 4.29001 0.00000 0.00000 0.00000 -8.58002 0.00000 0.00000 -8.58002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.443 0.000 0.000 798.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391878E-03 :DEN : DENSITY INTEGRALS = -12809.170202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48721 0.64057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22045 -0.48721 -0.73324 v5,v5c,v5x 0.12910 0.64057 -0.51146 :VZERY:v0,v0c,v0x -0.68525 0.00000 -0.68525 v5,v5c,v5x -0.68525 0.00000 -0.68525 :VZERX:v0,v0c,v0x 0.01070 0.71209 -0.70138 v5,v5c,v5x 0.01070 0.71209 -0.70138 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5249600 -3.5249600 -3.5177103 -3.5177103 -3.5165996 :EIG00006: -3.5149938 -2.2582706 -2.2582457 -2.2570372 -2.2569483 :EIG00011: -2.2567504 -2.2567504 -2.2565068 -2.2565068 -2.2553948 :EIG00016: -2.2553530 -0.4893103 -0.3863661 0.0062575 0.1540898 :EIG00021: 0.1894243 0.1894243 0.2076881 0.2776238 0.2776238 :EIG00026: 0.2878832 0.3196858 0.3745456 0.3912167 0.3912167 :EIG00031: 0.4183041 0.4577546 0.5920787 0.5920787 0.6902662 :EIG00036: 0.7941246 0.7972623 0.8611383 0.8611383 0.8679817 :EIG00041: 1.1338032 1.1477353 1.1561356 1.3372446 1.3372446 :EIG00046: 1.3712107 1.4051944 1.4333819 1.4333819 1.4611017 :EIG00051: 1.5466576 1.5466576 1.6407214 1.6981988 1.7049368 :EIG00056: 1.7049368 1.7080108 1.7304136 1.7628984 1.8656974 :EIG00061: 1.9276212 1.9276212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156402 0.211397 2.00000000 :BAN00023: 23 0.182234 0.225467 2.00000000 :BAN00024: 24 0.210231 0.293129 2.00000000 :BAN00025: 25 0.240634 0.293129 2.00000000 :BAN00026: 26 0.242112 0.325120 2.00000000 :BAN00027: 27 0.267230 0.331104 2.00000000 :BAN00028: 28 0.275629 0.374555 1.96522619 :BAN00029: 29 0.317476 0.402002 1.88150858 :BAN00030: 30 0.318489 0.415056 1.81746944 :BAN00031: 31 0.349258 0.472740 0.21657753 :BAN00032: 32 0.349813 0.485916 0.11921825 :BAN00033: 33 0.423251 0.592079 0.00000000 :BAN00034: 34 0.423349 0.592079 0.00000000 :BAN00035: 35 0.678959 0.857670 0.00000000 :BAN00036: 36 0.680281 0.877506 0.00000000 :BAN00037: 37 0.700127 0.915133 0.00000000 Energy to separate low and high energystates: -0.04374 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86811 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5182 6.2625 0.0328 2.1652 4.3530 0.0000 1.3536 1.1959 1.3016 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: 0.0797 -0.4412 6.0619 -3.4838 0.0594 -0.4576 0.0064 -0.7425 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3696 0.1297 0.4563 0.1831 6.2031 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.120279 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7571 9.9765 0.0152 0.6058 1.1513 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7427 0.1783 0.0542 0.2622 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.468145 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.016850594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416466232 Ry :2S 001: 2S -59.340883042 Ry :2PP001: 2P* -51.042997234 Ry :2P 001: 2P -50.125584245 Ry :3S 001: 3S -6.013217754 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 848.531 0.000 0.000 -848.531 :1S 002: 1S -2322.268636208 Ry :2S 002: 2S -355.324930827 Ry :2PP002: 2P* -332.850067180 Ry :2P 002: 2P -312.675130357 Ry :3S 002: 3S -70.069261870 Ry :3PP002: 3P* -60.831399683 Ry :3P 002: 3P -57.071094178 Ry :3DD002: 3D* -40.782952894 Ry :3D 002: 3D -39.996671433 Ry :4S 002: 4S -11.268692424 Ry :4PP002: 4P* -8.094929048 Ry :4P 002: 4P -7.381490446 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838932 0.000000 14883.079281 14888.918213 :RTO002: 2 114.735441 0.000000 226135.402229 226250.137670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2715202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4016205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2749726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016130 :DIS : CHARGE DISTANCE ( 0.0027901 for atom 1 spin 1) 0.0022016 :BIG check (qbig,qrms,qtot) 0.930D-03 0.161D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37569 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0005947 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0147 Expected 0.1038 Next 0.1438 All 1.0149 :INFO : Bounds 0.514D-01 0.200D+00 0.696D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 5.615 RED 1.015 PRED 0.104 NEXT 0.144 :INFO : DMIXM and Projections 0.514D-01 0.144D+00 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.351D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.107D-01 |PRATT|= 0.185D-02 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.088 0.000 0.000 -50.088 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 -50.088 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 -50.088000000 partial forces ------- FeTe.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40879E+00 :EFG001: EFG = -0.24747 *10**21 V / m**2 V20 TOT/SRF= -0.21432 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12374 0.00000 0.00000 0.12374 0.00000 0.00000 0.00000 0.12374 0.00000 0.00000 0.12374 0.00000 0.00000 0.00000 -0.24747 0.00000 0.00000 -0.24747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.56815 *10**21 V / m**2 V20 TOT/SRF= -7.42023 0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28407 0.00000 0.00000 4.28407 0.00000 0.00000 0.00000 4.28407 0.00000 0.00000 4.28407 0.00000 0.00000 0.00000 -8.56815 0.00000 0.00000 -8.56815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.537 0.000 0.000 819.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396354E-03 :DEN : DENSITY INTEGRALS = -12809.154059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48729 0.64062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22060 -0.48729 -0.73331 v5,v5c,v5x 0.12917 0.64062 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01075 0.71216 -0.70141 v5,v5c,v5x 0.01075 0.71216 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5250548 -3.5250548 -3.5178068 -3.5178068 -3.5168456 :EIG00006: -3.5152404 -2.2582432 -2.2582183 -2.2570084 -2.2569193 :EIG00011: -2.2567270 -2.2567270 -2.2564833 -2.2564833 -2.2553714 :EIG00016: -2.2553296 -0.4892987 -0.3863677 0.0063016 0.1540967 :EIG00021: 0.1893508 0.1893508 0.2076771 0.2775764 0.2775764 :EIG00026: 0.2877757 0.3195528 0.3745011 0.3911523 0.3911523 :EIG00031: 0.4182569 0.4578044 0.5920408 0.5920408 0.6902809 :EIG00036: 0.7941098 0.7972531 0.8612013 0.8612013 0.8679932 :EIG00041: 1.1338153 1.1477811 1.1561723 1.3372837 1.3372837 :EIG00046: 1.3712553 1.4052202 1.4334077 1.4334077 1.4611216 :EIG00051: 1.5466792 1.5466792 1.6407626 1.6982267 1.7049729 :EIG00056: 1.7049729 1.7080242 1.7304251 1.7629306 1.8657309 :EIG00061: 1.9276557 1.9276557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156432 0.211399 2.00000000 :BAN00023: 23 0.182207 0.225468 2.00000000 :BAN00024: 24 0.210222 0.293055 2.00000000 :BAN00025: 25 0.240643 0.293055 2.00000000 :BAN00026: 26 0.242047 0.324986 2.00000000 :BAN00027: 27 0.267195 0.331045 2.00000000 :BAN00028: 28 0.275561 0.374510 1.96516237 :BAN00029: 29 0.317383 0.401949 1.88129568 :BAN00030: 30 0.318416 0.415013 1.81756597 :BAN00031: 31 0.349122 0.472701 0.21686330 :BAN00032: 32 0.349677 0.485884 0.11911267 :BAN00033: 33 0.423159 0.592041 0.00000000 :BAN00034: 34 0.423257 0.592041 0.00000000 :BAN00035: 35 0.678949 0.857698 0.00000000 :BAN00036: 36 0.680269 0.877531 0.00000000 :BAN00037: 37 0.700158 0.915151 0.00000000 Energy to separate low and high energystates: -0.04370 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86806 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5181 6.2633 0.0328 2.1652 4.3529 0.0000 1.3540 1.1956 1.3015 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: 0.0797 -0.4412 6.0619 -3.4839 0.0594 -0.4576 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4562 0.1831 6.2039 0.3039 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.163795 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7569 9.9765 0.0152 0.6057 1.1512 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1070 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7425 0.1783 0.0542 0.2621 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.472018 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.019010307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417566763 Ry :2S 001: 2S -59.341474806 Ry :2PP001: 2P* -51.043653127 Ry :2P 001: 2P -50.126234455 Ry :3S 001: 3S -6.013371544 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 865.036 0.000 0.000 -865.036 :1S 002: 1S -2322.268709647 Ry :2S 002: 2S -355.324954236 Ry :2PP002: 2P* -332.850100474 Ry :2P 002: 2P -312.675160718 Ry :3S 002: 3S -70.069221930 Ry :3PP002: 3P* -60.831362157 Ry :3P 002: 3P -57.071055069 Ry :3DD002: 3D* -40.782919152 Ry :3D 002: 3D -39.996636988 Ry :4S 002: 4S -11.268658536 Ry :4PP002: 4P* -8.094897119 Ry :4P 002: 4P -7.381459850 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838366 0.000000 14883.091543 14888.929908 :RTO002: 2 114.736339 0.000000 226135.404088 226250.140428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014277 :DIS : CHARGE DISTANCE ( 0.0016768 for atom 1 spin 1) 0.0015522 :BIG check (qbig,qrms,qtot) 0.559D-03 0.110D-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 7.37610 DISTAN 0.0002037 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003632 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.8539 Expected 0.1438 Next 0.2238 All 0.6289 :INFO : Bounds 0.818D-01 0.200D+00 0.447D+00 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 5.225 RED 0.854 PRED 0.144 NEXT 0.224 :INFO : DMIXM and Projections 0.818D-01 0.224D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.542D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.184D-02 ANGLE= 69.5 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.499 0.000 0.000 -45.499 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.499 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.499000000 partial forces ------- FeTe.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40878E+00 :EFG001: EFG = -0.24777 *10**21 V / m**2 V20 TOT/SRF= -0.21458 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12389 0.00000 0.00000 0.12389 0.00000 0.00000 0.00000 0.12389 0.00000 0.00000 0.12389 0.00000 0.00000 0.00000 -0.24777 0.00000 0.00000 -0.24777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10624E+00 :EFG002: EFG = -8.56226 *10**21 V / m**2 V20 TOT/SRF= -7.41513 0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28113 0.00000 0.00000 4.28113 0.00000 0.00000 0.00000 4.28113 0.00000 0.00000 4.28113 0.00000 0.00000 0.00000 -8.56226 0.00000 0.00000 -8.56226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.056 0.000 0.000 819.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396160E-03 :DEN : DENSITY INTEGRALS = -12809.153852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48729 0.64061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22060 -0.48729 -0.73332 v5,v5c,v5x 0.12917 0.64061 -0.51144 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01075 0.71216 -0.70141 v5,v5c,v5x 0.01075 0.71216 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 E(BOTTOM)= -2.390 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5250482 -3.5250482 -3.5178002 -3.5178002 -3.5168427 :EIG00006: -3.5152375 -2.2582402 -2.2582153 -2.2570054 -2.2569163 :EIG00011: -2.2567253 -2.2567253 -2.2564817 -2.2564817 -2.2553702 :EIG00016: -2.2553284 -0.4892966 -0.3863653 0.0063029 0.1541011 :EIG00021: 0.1893542 0.1893542 0.2076832 0.2775794 0.2775794 :EIG00026: 0.2877789 0.3195565 0.3745079 0.3911553 0.3911553 :EIG00031: 0.4182638 0.4578047 0.5920435 0.5920435 0.6902828 :EIG00036: 0.7941127 0.7972551 0.8612032 0.8612032 0.8679953 :EIG00041: 1.1338164 1.1477817 1.1561736 1.3372854 1.3372854 :EIG00046: 1.3712551 1.4052214 1.4334090 1.4334090 1.4611229 :EIG00051: 1.5466806 1.5466806 1.6407632 1.6982284 1.7049740 :EIG00056: 1.7049740 1.7080266 1.7304270 1.7629318 1.8657319 :EIG00061: 1.9276566 1.9276566 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156434 0.211401 2.00000000 :BAN00023: 23 0.182209 0.225471 2.00000000 :BAN00024: 24 0.210224 0.293059 2.00000000 :BAN00025: 25 0.240645 0.293059 2.00000000 :BAN00026: 26 0.242052 0.324990 2.00000000 :BAN00027: 27 0.267200 0.331047 2.00000000 :BAN00028: 28 0.275565 0.374517 1.96516871 :BAN00029: 29 0.317388 0.401952 1.88126779 :BAN00030: 30 0.318422 0.415016 1.81756689 :BAN00031: 31 0.349126 0.472704 0.21687829 :BAN00032: 32 0.349681 0.485887 0.11911831 :BAN00033: 33 0.423164 0.592043 0.00000000 :BAN00034: 34 0.423261 0.592043 0.00000000 :BAN00035: 35 0.678950 0.857699 0.00000000 :BAN00036: 36 0.680271 0.877533 0.00000000 :BAN00037: 37 0.700160 0.915154 0.00000000 Energy to separate low and high energystates: -0.04370 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86806 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272741 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5181 6.2633 0.0328 2.1652 4.3529 0.0000 1.3540 1.1956 1.3015 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: 0.0797 -0.4412 6.0619 -3.4839 0.0594 -0.4576 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4562 0.1831 6.2039 0.3039 0.0265 0.2259 :VZZ001: EFG INSIDE SPHERE 1 = -0.164744 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7569 9.9765 0.0152 0.6057 1.1512 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: 1.1511 -0.3971 0.0144 -0.4426 9.9223 -2.2567 0.0002 -2.1070 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1259 0.1506 1.7425 0.1783 0.0542 0.2621 0.0150 0.2947 :VZZ002: EFG INSIDE SPHERE 2 = -8.472542 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.018810194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417592862 Ry :2S 001: 2S -59.341481526 Ry :2PP001: 2P* -51.043662245 Ry :2P 001: 2P -50.126243362 Ry :3S 001: 3S -6.013365911 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.658 0.000 0.000 -864.658 :1S 002: 1S -2322.268717886 Ry :2S 002: 2S -355.324960364 Ry :2PP002: 2P* -332.850107077 Ry :2P 002: 2P -312.675167182 Ry :3S 002: 3S -70.069223800 Ry :3PP002: 3P* -60.831364201 Ry :3P 002: 3P -57.071056951 Ry :3DD002: 3D* -40.782921537 Ry :3D 002: 3D -39.996639313 Ry :4S 002: 4S -11.268656999 Ry :4PP002: 4P* -8.094895455 Ry :4P 002: 4P -7.381458070 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.838359 0.000000 14883.091907 14888.930266 :RTO002: 2 114.736223 0.000000 226135.404445 226250.140668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014207 :DIS : CHARGE DISTANCE ( 0.0016927 for atom 1 spin 1) 0.0015567 :BIG check (qbig,qrms,qtot) 0.564D-03 0.110D-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 7.37610 DISTAN 0.0002003 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003629 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9910 Expected 0.2238 Next 0.5070 All 0.9977 :INFO : Bounds 0.820D-01 0.200D+00 0.197D+00 0.820D-01 :DIRM : MEMORY 8/8 RESCALE 4.998 RED 0.991 PRED 0.224 NEXT 0.507 :INFO : DMIXM and Projections 0.820D-01 0.507D+00 :DIRP : |BROYD|= 0.550D-02 |PRATT|= 0.510D-03 ANGLE= 65.2 DEGREES :DIRB : |BROYD|= 0.106D-01 |PRATT|= 0.184D-02 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4023916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.257727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.602 0.000 0.000 -45.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.602000000 partial forces ------- FeTe.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22059 *10**21 V / m**2 V20 TOT/SRF= -0.19104 0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.11029 0.00000 0.00000 0.11029 0.00000 0.00000 0.00000 0.11029 0.00000 0.00000 0.11029 0.00000 0.00000 0.00000 -0.22059 0.00000 0.00000 -0.22059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10636E+00 :EFG002: EFG = -8.39997 *10**21 V / m**2 V20 TOT/SRF= -7.27458 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 4.19998 0.00000 0.00000 4.19998 0.00000 0.00000 0.00000 4.19998 0.00000 0.00000 4.19998 0.00000 0.00000 0.00000 -8.39997 0.00000 0.00000 -8.39997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 833.337 0.000 0.000 833.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454089E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386875E-03 :DEN : DENSITY INTEGRALS = -12809.140166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48732 0.64075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22073 -0.48732 -0.73341 v5,v5c,v5x 0.12930 0.64075 -0.51145 :VZERY:v0,v0c,v0x -0.68526 0.00000 -0.68526 v5,v5c,v5x -0.68526 0.00000 -0.68526 :VZERX:v0,v0c,v0x 0.01074 0.71228 -0.70154 v5,v5c,v5x 0.01074 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252245 -3.5252245 -3.5179780 -3.5179780 -3.5172385 :EIG00006: -3.5156339 -2.2580543 -2.2580294 -2.2568167 -2.2567275 :EIG00011: -2.2565734 -2.2565734 -2.2563297 -2.2563297 -2.2552264 :EIG00016: -2.2551846 -0.4892230 -0.3862780 0.0063325 0.1540480 :EIG00021: 0.1891943 0.1891943 0.2075741 0.2775052 0.2775052 :EIG00026: 0.2875590 0.3192866 0.3743759 0.3910173 0.3910173 :EIG00031: 0.4181349 0.4578849 0.5920396 0.5920396 0.6903283 :EIG00036: 0.7941465 0.7972077 0.8612359 0.8612359 0.8679775 :EIG00041: 1.1338550 1.1477984 1.1561644 1.3372688 1.3372688 :EIG00046: 1.3713143 1.4052604 1.4334650 1.4334650 1.4611269 :EIG00051: 1.5467390 1.5467390 1.6409529 1.6982622 1.7050250 :EIG00056: 1.7050250 1.7080333 1.7304464 1.7631077 1.8657833 :EIG00061: 1.9276199 1.9276199 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156451 0.211394 2.00000000 :BAN00023: 23 0.182158 0.225494 2.00000000 :BAN00024: 24 0.210210 0.292927 2.00000000 :BAN00025: 25 0.240682 0.292927 2.00000000 :BAN00026: 26 0.241881 0.324722 2.00000000 :BAN00027: 27 0.267057 0.330914 2.00000000 :BAN00028: 28 0.275377 0.374385 1.96500963 :BAN00029: 29 0.317178 0.401835 1.88107676 :BAN00030: 30 0.318239 0.414917 1.81780850 :BAN00031: 31 0.348852 0.472632 0.21717675 :BAN00032: 32 0.349409 0.485835 0.11892836 :BAN00033: 33 0.422991 0.592040 0.00000000 :BAN00034: 34 0.423089 0.592040 0.00000000 :BAN00035: 35 0.678958 0.857740 0.00000000 :BAN00036: 36 0.680279 0.877575 0.00000000 :BAN00037: 37 0.700145 0.915165 0.00000000 Energy to separate low and high energystates: -0.04367 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86792 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46416 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4493 6.5181 6.2651 0.0328 2.1652 4.3529 0.0000 1.3547 1.1953 1.3012 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: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3695 0.1297 0.4562 0.1830 6.2056 0.3037 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.229030 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7560 9.9765 0.0152 0.6055 1.1505 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: 1.1510 -0.3970 0.0145 -0.4424 9.9223 -2.2565 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: 0.1260 0.1506 1.7416 0.1783 0.0542 0.2619 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.496531 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.020644795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3816741965 = 26.1005213787 sum_i Sigma_oo(i)*n(i)/2= 81.455099008 *n/2= 81.3783822433 :EORB -0.734502599722 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418154503 Ry :2S 001: 2S -59.341790728 Ry :2PP001: 2P* -51.043998705 Ry :2P 001: 2P -50.126577402 Ry :3S 001: 3S -6.013618558 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 875.141 0.000 0.000 -875.141 :1S 002: 1S -2322.269114349 Ry :2S 002: 2S -355.325207618 Ry :2PP002: 2P* -332.850385873 Ry :2P 002: 2P -312.675436676 Ry :3S 002: 3S -70.069219582 Ry :3PP002: 3P* -60.831370123 Ry :3P 002: 3P -57.071054042 Ry :3DD002: 3D* -40.782945887 Ry :3D 002: 3D -39.996660292 Ry :4S 002: 4S -11.268503838 Ry :4PP002: 4P* -8.094739539 Ry :4P 002: 4P -7.381298916 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839664 0.000000 14883.097897 14888.937561 :RTO002: 2 114.729481 0.000000 226135.424671 226250.154152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3964655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2740709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4023916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002749 :DIS : CHARGE DISTANCE ( 0.0004639 for atom 1 spin 1) 0.0003694 :BIG check (qbig,qrms,qtot) 0.155D-03 0.270D-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 7.37805 DISTAN 0.0001872 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001335 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.7103 Expected 0.5070 Next 0.8186 All 0.4234 :INFO : Bounds 0.164D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.345 RED 0.710 PRED 0.507 NEXT 0.819 :INFO : DMIXM and Projections 0.122D+00 0.819D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.618D-03 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.304D-02 |PRATT|= 0.115D-02 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4021621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 41.804 0.000 0.000 -41.804 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -41.804 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -41.804000000 partial forces ------- FeTe.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.21764 *10**21 V / m**2 V20 TOT/SRF= -0.18848 0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10882 0.00000 0.00000 0.10882 0.00000 0.00000 0.00000 0.10882 0.00000 0.00000 0.10882 0.00000 0.00000 0.00000 -0.21764 0.00000 0.00000 -0.21764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.41801 *10**21 V / m**2 V20 TOT/SRF= -7.29021 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 4.20900 0.00000 0.00000 4.20900 0.00000 0.00000 0.00000 4.20900 0.00000 0.00000 4.20900 0.00000 0.00000 0.00000 -8.41801 0.00000 0.00000 -8.41801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.902 0.000 0.000 819.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387425E-03 :DEN : DENSITY INTEGRALS = -12809.150652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48737 0.64080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22075 -0.48737 -0.73337 v5,v5c,v5x 0.12932 0.64080 -0.51147 :VZERY:v0,v0c,v0x -0.68526 0.00000 -0.68526 v5,v5c,v5x -0.68526 0.00000 -0.68526 :VZERX:v0,v0c,v0x 0.01073 0.71223 -0.70151 v5,v5c,v5x 0.01073 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252604 -3.5252604 -3.5180135 -3.5180135 -3.5171943 :EIG00006: -3.5155896 -2.2580271 -2.2580022 -2.2567909 -2.2567017 :EIG00011: -2.2565473 -2.2565473 -2.2563036 -2.2563036 -2.2552011 :EIG00016: -2.2551592 -0.4892280 -0.3862749 0.0062979 0.1539884 :EIG00021: 0.1891847 0.1891847 0.2075069 0.2774990 0.2774990 :EIG00026: 0.2875689 0.3193013 0.3743189 0.3910090 0.3910090 :EIG00031: 0.4180780 0.4578650 0.5920468 0.5920468 0.6903103 :EIG00036: 0.7941224 0.7972103 0.8611925 0.8611925 0.8679828 :EIG00041: 1.1338366 1.1477775 1.1561617 1.3372360 1.3372360 :EIG00046: 1.3713131 1.4052614 1.4334715 1.4334715 1.4611145 :EIG00051: 1.5467239 1.5467239 1.6409235 1.6982669 1.7050104 :EIG00056: 1.7050104 1.7080101 1.7304310 1.7630596 1.8657514 :EIG00061: 1.9276019 1.9276019 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156413 0.211372 2.00000000 :BAN00023: 23 0.182153 0.225487 2.00000000 :BAN00024: 24 0.210200 0.292919 2.00000000 :BAN00025: 25 0.240673 0.292919 2.00000000 :BAN00026: 26 0.241855 0.324730 2.00000000 :BAN00027: 27 0.267008 0.330914 2.00000000 :BAN00028: 28 0.275351 0.374328 1.96495731 :BAN00029: 29 0.317153 0.401825 1.88143856 :BAN00030: 30 0.318202 0.414903 1.81780117 :BAN00031: 31 0.348848 0.472624 0.21689173 :BAN00032: 32 0.349404 0.485828 0.11891123 :BAN00033: 33 0.422983 0.592047 0.00000000 :BAN00034: 34 0.423081 0.592047 0.00000000 :BAN00035: 35 0.678946 0.857722 0.00000000 :BAN00036: 36 0.680268 0.877555 0.00000000 :BAN00037: 37 0.700122 0.915137 0.00000000 Energy to separate low and high energystates: -0.04370 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86788 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2611 0.0328 2.1654 4.3533 0.0000 1.3557 1.1908 1.3005 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2017 0.3036 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.411065 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9766 0.0152 0.6058 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: 1.1509 -0.3970 0.0145 -0.4424 9.9223 -2.2565 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: 0.1261 0.1507 1.7425 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.495500 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.020879889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417890797 Ry :2S 001: 2S -59.341706676 Ry :2PP001: 2P* -51.043893150 Ry :2P 001: 2P -50.126473729 Ry :3S 001: 3S -6.013625868 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 864.474 0.000 0.000 -864.474 :1S 002: 1S -2322.268854866 Ry :2S 002: 2S -355.325017167 Ry :2PP002: 2P* -332.850181200 Ry :2P 002: 2P -312.675236210 Ry :3S 002: 3S -70.069135731 Ry :3PP002: 3P* -60.831282026 Ry :3P 002: 3P -57.070969459 Ry :3DD002: 3D* -40.782850384 Ry :3D 002: 3D -39.996566165 Ry :4S 002: 4S -11.268471435 Ry :4PP002: 4P* -8.094708182 Ry :4P 002: 4P -7.381268768 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842056 0.000000 14883.093881 14888.935937 :RTO002: 2 114.733268 0.000000 226135.416574 226250.149842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4021621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012436 :DIS : CHARGE DISTANCE ( 0.0033123 for atom 1 spin 1) 0.0022780 :BIG check (qbig,qrms,qtot) 0.110D-02 0.177D-02 0.228D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37754 DISTAN 0.0001657 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0006157 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 3.3215 Expected 0.8186 Next 0.2348 All 3.9137 :INFO : Bounds 0.611D-01 0.200D+00 0.426D+00 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 3.321 PRED 0.819 NEXT 0.235 :INFO : DMIXM and Projections 0.611D-01 0.235D+00 :DIRP : |BROYD|= 0.648D-03 |PRATT|= 0.274D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.225D-02 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 44.572 0.000 0.000 -44.572 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -44.572 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -44.572000000 partial forces ------- FeTe.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40869E+00 :EFG001: EFG = -0.21651 *10**21 V / m**2 V20 TOT/SRF= -0.18750 0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10825 0.00000 0.00000 0.10825 0.00000 0.00000 0.00000 0.10825 0.00000 0.00000 0.10825 0.00000 0.00000 0.00000 -0.21651 0.00000 0.00000 -0.21651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.40204 *10**21 V / m**2 V20 TOT/SRF= -7.27638 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 4.20102 0.00000 0.00000 4.20102 0.00000 0.00000 0.00000 4.20102 0.00000 0.00000 4.20102 0.00000 0.00000 0.00000 -8.40204 0.00000 0.00000 -8.40204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 824.687 0.000 0.000 824.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385452E-03 :DEN : DENSITY INTEGRALS = -12809.143381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48731 0.64075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22071 -0.48731 -0.73340 v5,v5c,v5x 0.12929 0.64075 -0.51146 :VZERY:v0,v0c,v0x -0.68526 0.00000 -0.68526 v5,v5c,v5x -0.68526 0.00000 -0.68526 :VZERX:v0,v0c,v0x 0.01074 0.71226 -0.70153 v5,v5c,v5x 0.01074 0.71226 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252459 -3.5252459 -3.5179994 -3.5179994 -3.5172440 :EIG00006: -3.5156394 -2.2580453 -2.2580204 -2.2568081 -2.2567189 :EIG00011: -2.2565637 -2.2565637 -2.2563200 -2.2563200 -2.2552167 :EIG00016: -2.2551748 -0.4892211 -0.3862711 0.0063161 0.1540253 :EIG00021: 0.1891837 0.1891837 0.2075456 0.2774990 0.2774990 :EIG00026: 0.2875466 0.3192752 0.3743496 0.3910051 0.3910051 :EIG00031: 0.4181080 0.4578681 0.5920364 0.5920364 0.6903243 :EIG00036: 0.7941392 0.7972002 0.8612166 0.8612166 0.8679729 :EIG00041: 1.1338413 1.1477829 1.1561544 1.3372555 1.3372555 :EIG00046: 1.3713092 1.4052558 1.4334631 1.4334631 1.4611238 :EIG00051: 1.5467295 1.5467295 1.6409337 1.6982558 1.7050148 :EIG00056: 1.7050148 1.7080241 1.7304376 1.7630895 1.8657690 :EIG00061: 1.9276068 1.9276068 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156434 0.211379 2.00000000 :BAN00023: 23 0.182152 0.225491 2.00000000 :BAN00024: 24 0.210199 0.292918 2.00000000 :BAN00025: 25 0.240676 0.292918 2.00000000 :BAN00026: 26 0.241861 0.324710 2.00000000 :BAN00027: 27 0.267033 0.330900 2.00000000 :BAN00028: 28 0.275358 0.374359 1.96499471 :BAN00029: 29 0.317158 0.401824 1.88116651 :BAN00030: 30 0.318217 0.414907 1.81781113 :BAN00031: 31 0.348836 0.472620 0.21711135 :BAN00032: 32 0.349393 0.485824 0.11891630 :BAN00033: 33 0.422975 0.592036 0.00000000 :BAN00034: 34 0.423074 0.592036 0.00000000 :BAN00035: 35 0.678946 0.857727 0.00000000 :BAN00036: 36 0.680267 0.877563 0.00000000 :BAN00037: 37 0.700130 0.915151 0.00000000 Energy to separate low and high energystates: -0.04368 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86790 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2611 0.0328 2.1654 4.3532 0.0000 1.3559 1.1906 1.3004 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: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4566 0.1831 6.2017 0.3036 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.428491 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9766 0.0152 0.6058 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: 1.1510 -0.3970 0.0145 -0.4424 9.9223 -2.2565 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: 0.1260 0.1507 1.7426 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.494942 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.021095618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418001751 Ry :2S 001: 2S -59.341745375 Ry :2PP001: 2P* -51.043940422 Ry :2P 001: 2P -50.126520260 Ry :3S 001: 3S -6.013634598 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 868.419 0.000 0.000 -868.419 :1S 002: 1S -2322.269033505 Ry :2S 002: 2S -355.325153113 Ry :2PP002: 2P* -332.850326104 Ry :2P 002: 2P -312.675378469 Ry :3S 002: 3S -70.069201524 Ry :3PP002: 3P* -60.831350633 Ry :3P 002: 3P -57.071035645 Ry :3DD002: 3D* -40.782924046 Ry :3D 002: 3D -39.996638896 Ry :4S 002: 4S -11.268495157 Ry :4PP002: 4P* -8.094730590 Ry :4P 002: 4P -7.381289887 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841744 0.000000 14883.095604 14888.937348 :RTO002: 2 114.732960 0.000000 226135.422591 226250.155551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2707556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012406 :DIS : CHARGE DISTANCE ( 0.0031768 for atom 1 spin 1) 0.0022087 :BIG check (qbig,qrms,qtot) 0.106D-02 0.171D-02 0.221D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37782 DISTAN 0.0001831 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0006057 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 1.0463 Expected 0.2348 Next 0.1349 All 0.9858 :INFO : Bounds 0.620D-01 0.200D+00 0.741D+00 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 4.373 RED 1.046 PRED 0.235 NEXT 0.135 :INFO : DMIXM and Projections 0.620D-01 0.135D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.309D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.433D-02 |PRATT|= 0.225D-02 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4020131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 43.732 0.000 0.000 -43.732 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 -43.732 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 -43.732000000 partial forces ------- FeTe.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20751 *10**21 V / m**2 V20 TOT/SRF= -0.17971 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10375 0.00000 0.00000 0.10375 0.00000 0.00000 0.00000 0.10375 0.00000 0.00000 0.10375 0.00000 0.00000 0.00000 -0.20751 0.00000 0.00000 -0.20751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10638E+00 :EFG002: EFG = -8.42546 *10**21 V / m**2 V20 TOT/SRF= -7.29666 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 4.21273 0.00000 0.00000 4.21273 0.00000 0.00000 0.00000 4.21273 0.00000 0.00000 4.21273 0.00000 0.00000 0.00000 -8.42546 0.00000 0.00000 -8.42546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.943 0.000 0.000 810.943 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389142E-03 :DEN : DENSITY INTEGRALS = -12809.160144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48744 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22080 -0.48744 -0.73335 v5,v5c,v5x 0.12937 0.64086 -0.51149 :VZERY:v0,v0c,v0x -0.68526 0.00000 -0.68526 v5,v5c,v5x -0.68526 0.00000 -0.68526 :VZERX:v0,v0c,v0x 0.01071 0.71220 -0.70149 v5,v5c,v5x 0.01071 0.71220 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252982 -3.5252982 -3.5180511 -3.5180511 -3.5171917 :EIG00006: -3.5155869 -2.2579786 -2.2579537 -2.2567434 -2.2566543 :EIG00011: -2.2565038 -2.2565038 -2.2562601 -2.2562601 -2.2551592 :EIG00016: -2.2551173 -0.4892269 -0.3862674 0.0062743 0.1539370 :EIG00021: 0.1891646 0.1891646 0.2074480 0.2774883 0.2774883 :EIG00026: 0.2875643 0.3192964 0.3742676 0.3909935 0.3909935 :EIG00031: 0.4180275 0.4578620 0.5920551 0.5920551 0.6902983 :EIG00036: 0.7941036 0.7972151 0.8611637 0.8611637 0.8679929 :EIG00041: 1.1338275 1.1477690 1.1561690 1.3372099 1.3372099 :EIG00046: 1.3713240 1.4052724 1.4334885 1.4334885 1.4611054 :EIG00051: 1.5467191 1.5467191 1.6409147 1.6982822 1.7050070 :EIG00056: 1.7050070 1.7079926 1.7304234 1.7630274 1.8657299 :EIG00061: 1.9275915 1.9275915 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156385 0.211356 2.00000000 :BAN00023: 23 0.182147 0.225486 2.00000000 :BAN00024: 24 0.210195 0.292903 2.00000000 :BAN00025: 25 0.240672 0.292903 2.00000000 :BAN00026: 26 0.241824 0.324718 2.00000000 :BAN00027: 27 0.266959 0.330910 2.00000000 :BAN00028: 28 0.275317 0.374277 1.96490234 :BAN00029: 29 0.317120 0.401809 1.88169629 :BAN00030: 30 0.318161 0.414885 1.81782313 :BAN00031: 31 0.348823 0.472616 0.21669233 :BAN00032: 32 0.349380 0.485822 0.11888591 :BAN00033: 33 0.422967 0.592055 0.00000000 :BAN00034: 34 0.423066 0.592055 0.00000000 :BAN00035: 35 0.678939 0.857716 0.00000000 :BAN00036: 36 0.680262 0.877546 0.00000000 :BAN00037: 37 0.700110 0.915116 0.00000000 Energy to separate low and high energystates: -0.04373 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86785 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5187 6.2612 0.0328 2.1654 4.3533 0.0000 1.3557 1.1910 1.3006 2.4140 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4842 0.0594 -0.4575 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1830 6.2018 0.3036 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.400734 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7568 9.9766 0.0152 0.6058 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: 1.1509 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1261 0.1507 1.7424 0.1783 0.0543 0.2620 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.499568 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.020823674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417817503 Ry :2S 001: 2S -59.341710634 Ry :2PP001: 2P* -51.043888021 Ry :2P 001: 2P -50.126469377 Ry :3S 001: 3S -6.013648752 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.213 0.000 0.000 -857.213 :1S 002: 1S -2322.268601779 Ry :2S 002: 2S -355.324820607 Ry :2PP002: 2P* -332.849972896 Ry :2P 002: 2P -312.675031378 Ry :3S 002: 3S -70.069029366 Ry :3PP002: 3P* -60.831172052 Ry :3P 002: 3P -57.070862555 Ry :3DD002: 3D* -40.782734025 Ry :3D 002: 3D -39.996450994 Ry :4S 002: 4S -11.268417069 Ry :4PP002: 4P* -8.094655485 Ry :4P 002: 4P -7.381217701 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842574 0.000000 14883.092102 14888.934675 :RTO002: 2 114.732564 0.000000 226135.408986 226250.141551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4006632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4020131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011060 :DIS : CHARGE DISTANCE ( 0.0032995 for atom 1 spin 1) 0.0022028 :BIG check (qbig,qrms,qtot) 0.110D-02 0.174D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001416 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0005968 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.8856 Expected 0.1349 Next 0.0468 All 0.9816 :INFO : Bounds 0.631D-01 0.200D+00 0.214D+01 0.631D-01 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.886 PRED 0.135 NEXT 0.047 :INFO : DMIXM and Projections 0.631D-01 0.468D-01 :DIRP : |BROYD|= 0.258D-02 |PRATT|= 0.247D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.386D-02 |PRATT|= 0.225D-02 ANGLE= 95.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4021507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272451 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.270 0.000 0.000 -46.270 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.270 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.270000000 partial forces ------- FeTe.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19367 *10**21 V / m**2 V20 TOT/SRF= -0.16772 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09684 0.00000 0.00000 0.09684 0.00000 0.00000 0.00000 0.09684 0.00000 0.00000 0.09684 0.00000 0.00000 0.00000 -0.19367 0.00000 0.00000 -0.19367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.44863 *10**21 V / m**2 V20 TOT/SRF= -7.31673 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 4.22432 0.00000 0.00000 4.22432 0.00000 0.00000 0.00000 4.22432 0.00000 0.00000 4.22432 0.00000 0.00000 0.00000 -8.44863 0.00000 0.00000 -8.44863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.288 0.000 0.000 799.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388924E-03 :DEN : DENSITY INTEGRALS = -12809.168382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48738 0.64076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22074 -0.48738 -0.73336 v5,v5c,v5x 0.12930 0.64076 -0.51146 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01075 0.71218 -0.70143 v5,v5c,v5x 0.01075 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252209 -3.5252209 -3.5179735 -3.5179735 -3.5171954 :EIG00006: -3.5155906 -2.2579819 -2.2579570 -2.2567468 -2.2566579 :EIG00011: -2.2564947 -2.2564947 -2.2562510 -2.2562510 -2.2551470 :EIG00016: -2.2551051 -0.4892191 -0.3862582 0.0062764 0.1539950 :EIG00021: 0.1891909 0.1891909 0.2075209 0.2775038 0.2775038 :EIG00026: 0.2875655 0.3193043 0.3743528 0.3910120 0.3910120 :EIG00031: 0.4181067 0.4578304 0.5920498 0.5920498 0.6903031 :EIG00036: 0.7941140 0.7972106 0.8611725 0.8611725 0.8679831 :EIG00041: 1.1338003 1.1477630 1.1561655 1.3372306 1.3372306 :EIG00046: 1.3713226 1.4052707 1.4334809 1.4334809 1.4611251 :EIG00051: 1.5467048 1.5467048 1.6408052 1.6982612 1.7049920 :EIG00056: 1.7049920 1.7080014 1.7304340 1.7629518 1.8657206 :EIG00061: 1.9276109 1.9276109 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156398 0.211360 2.00000000 :BAN00023: 23 0.182158 0.225496 2.00000000 :BAN00024: 24 0.210192 0.292926 2.00000000 :BAN00025: 25 0.240670 0.292926 2.00000000 :BAN00026: 26 0.241857 0.324734 2.00000000 :BAN00027: 27 0.267013 0.330905 2.00000000 :BAN00028: 28 0.275350 0.374362 1.96501699 :BAN00029: 29 0.317164 0.401828 1.88117567 :BAN00030: 30 0.318219 0.414907 1.81783388 :BAN00031: 31 0.348853 0.472624 0.21701757 :BAN00032: 32 0.349410 0.485826 0.11895588 :BAN00033: 33 0.422992 0.592050 0.00000000 :BAN00034: 34 0.423090 0.592050 0.00000000 :BAN00035: 35 0.678915 0.857700 0.00000000 :BAN00036: 36 0.680237 0.877533 0.00000000 :BAN00037: 37 0.700122 0.915117 0.00000000 Energy to separate low and high energystates: -0.04372 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86790 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.271200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2609 0.0328 2.1654 4.3533 0.0000 1.3558 1.1906 1.3004 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2015 0.3036 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.422113 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9766 0.0152 0.6058 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: 1.1509 -0.3970 0.0144 -0.4425 9.9222 -2.2564 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: 0.1261 0.1507 1.7425 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.497312 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.019455092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417646047 Ry :2S 001: 2S -59.341608418 Ry :2PP001: 2P* -51.043777935 Ry :2P 001: 2P -50.126360043 Ry :3S 001: 3S -6.013597037 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 848.808 0.000 0.000 -848.808 :1S 002: 1S -2322.268450992 Ry :2S 002: 2S -355.324711962 Ry :2PP002: 2P* -332.849855858 Ry :2P 002: 2P -312.674916836 Ry :3S 002: 3S -70.068983289 Ry :3PP002: 3P* -60.831123421 Ry :3P 002: 3P -57.070816164 Ry :3DD002: 3D* -40.782681113 Ry :3D 002: 3D -39.996398924 Ry :4S 002: 4S -11.268409200 Ry :4PP002: 4P* -8.094648167 Ry :4P 002: 4P -7.381211097 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842261 0.000000 14883.089449 14888.931709 :RTO002: 2 114.731112 0.000000 226135.403816 226250.134928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4021507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011676 :DIS : CHARGE DISTANCE ( 0.0035504 for atom 1 spin 1) 0.0023590 :BIG check (qbig,qrms,qtot) 0.118D-02 0.187D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001304 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006551 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0131 Expected 0.0468 Next 0.0348 All 1.0955 :INFO : Bounds 0.576D-01 0.200D+00 0.288D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.534 RED 1.013 PRED 0.047 NEXT 0.035 :INFO : DMIXM and Projections 0.576D-01 0.348D-01 :DIRP : |BROYD|= 0.594D-03 |PRATT|= 0.212D-03 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.225D-02 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4021994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.520 0.000 0.000 -49.520 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.520 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.520000000 partial forces ------- FeTe.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18978 *10**21 V / m**2 V20 TOT/SRF= -0.16435 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 0.09489 0.00000 0.00000 0.09489 0.00000 0.00000 0.00000 0.09489 0.00000 0.00000 0.09489 0.00000 0.00000 0.00000 -0.18978 0.00000 0.00000 -0.18978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.45365 *10**21 V / m**2 V20 TOT/SRF= -7.32108 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 4.22683 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 -8.45365 0.00000 0.00000 -8.45365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.475 0.000 0.000 799.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389566E-03 :DEN : DENSITY INTEGRALS = -12809.170151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48736 0.64074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22072 -0.48736 -0.73336 v5,v5c,v5x 0.12929 0.64074 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01076 0.71217 -0.70141 v5,v5c,v5x 0.01076 0.71217 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5251748 -3.5251748 -3.5179272 -3.5179272 -3.5171800 :EIG00006: -3.5155752 -2.2579890 -2.2579641 -2.2567538 -2.2566649 :EIG00011: -2.2564989 -2.2564989 -2.2562552 -2.2562552 -2.2551503 :EIG00016: -2.2551084 -0.4892194 -0.3862600 0.0062831 0.1540257 :EIG00021: 0.1892078 0.1892078 0.2075617 0.2775140 0.2775140 :EIG00026: 0.2875789 0.3193202 0.3744002 0.3910280 0.3910280 :EIG00031: 0.4181531 0.4578289 0.5920534 0.5920534 0.6903043 :EIG00036: 0.7941226 0.7972141 0.8611817 0.8611817 0.8679808 :EIG00041: 1.1337993 1.1477682 1.1561689 1.3372398 1.3372398 :EIG00046: 1.3713241 1.4052727 1.4334798 1.4334798 1.4611294 :EIG00051: 1.5467051 1.5467051 1.6407808 1.6982575 1.7049910 :EIG00056: 1.7049910 1.7080067 1.7304426 1.7629353 1.8657232 :EIG00061: 1.9276223 1.9276223 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156410 0.211370 2.00000000 :BAN00023: 23 0.182166 0.225500 2.00000000 :BAN00024: 24 0.210198 0.292941 2.00000000 :BAN00025: 25 0.240672 0.292941 2.00000000 :BAN00026: 26 0.241882 0.324752 2.00000000 :BAN00027: 27 0.267045 0.330916 2.00000000 :BAN00028: 28 0.275375 0.374409 1.96506801 :BAN00029: 29 0.317194 0.401843 1.88094866 :BAN00030: 30 0.318254 0.414922 1.81783658 :BAN00031: 31 0.348879 0.472637 0.21715167 :BAN00032: 32 0.349436 0.485837 0.11899508 :BAN00033: 33 0.423015 0.592053 0.00000000 :BAN00034: 34 0.423114 0.592053 0.00000000 :BAN00035: 35 0.678916 0.857702 0.00000000 :BAN00036: 36 0.680237 0.877535 0.00000000 :BAN00037: 37 0.700134 0.915123 0.00000000 Energy to separate low and high energystates: -0.04372 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86794 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2608 0.0328 2.1654 4.3533 0.0000 1.3558 1.1905 1.3003 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2013 0.3037 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.430088 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: 1.2770 1.7571 9.9766 0.0152 0.6058 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: 1.1510 -0.3970 0.0144 -0.4425 9.9222 -2.2564 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: 0.1260 0.1507 1.7426 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.495414 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.018680859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417597897 Ry :2S 001: 2S -59.341556514 Ry :2PP001: 2P* -51.043726306 Ry :2P 001: 2P -50.126308408 Ry :3S 001: 3S -6.013559800 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.107 0.000 0.000 -849.107 :1S 002: 1S -2322.268450608 Ry :2S 002: 2S -355.324712262 Ry :2PP002: 2P* -332.849856051 Ry :2P 002: 2P -312.674917063 Ry :3S 002: 3S -70.068984618 Ry :3PP002: 3P* -60.831124697 Ry :3P 002: 3P -57.070817521 Ry :3DD002: 3D* -40.782682317 Ry :3D 002: 3D -39.996400151 Ry :4S 002: 4S -11.268413957 Ry :4PP002: 4P* -8.094653023 Ry :4P 002: 4P -7.381216047 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842128 0.000000 14883.088981 14888.931109 :RTO002: 2 114.731222 0.000000 226135.403613 226250.134835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4021994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012479 :DIS : CHARGE DISTANCE ( 0.0037448 for atom 1 spin 1) 0.0024963 :BIG check (qbig,qrms,qtot) 0.125D-02 0.197D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001418 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006952 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 1.0747 Expected 0.0348 Next 0.0320 All 1.0615 :INFO : Bounds 0.543D-01 0.200D+00 0.312D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.604 RED 1.075 PRED 0.035 NEXT 0.032 :INFO : DMIXM and Projections 0.543D-01 0.320D-01 :DIRP : |BROYD|= 0.979D-04 |PRATT|= 0.221D-03 ANGLE= 106.4 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.225D-02 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272322 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.632 0.000 0.000 -49.632 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.632 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.632000000 partial forces ------- FeTe.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18852 *10**21 V / m**2 V20 TOT/SRF= -0.16326 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09426 0.00000 0.00000 0.09426 0.00000 0.00000 0.00000 0.09426 0.00000 0.00000 0.09426 0.00000 0.00000 0.00000 -0.18852 0.00000 0.00000 -0.18852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.45428 *10**21 V / m**2 V20 TOT/SRF= -7.32162 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 4.22714 0.00000 0.00000 4.22714 0.00000 0.00000 0.00000 4.22714 0.00000 0.00000 4.22714 0.00000 0.00000 0.00000 -8.45428 0.00000 0.00000 -8.45428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.209 0.000 0.000 800.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389928E-03 :DEN : DENSITY INTEGRALS = -12809.170636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48736 0.64074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22072 -0.48736 -0.73336 v5,v5c,v5x 0.12929 0.64074 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01076 0.71217 -0.70141 v5,v5c,v5x 0.01076 0.71217 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5251582 -3.5251582 -3.5179105 -3.5179105 -3.5171713 :EIG00006: -3.5155664 -2.2579909 -2.2579660 -2.2567557 -2.2566668 :EIG00011: -2.2565005 -2.2565005 -2.2562568 -2.2562568 -2.2551519 :EIG00016: -2.2551100 -0.4892200 -0.3862613 0.0062859 0.1540356 :EIG00021: 0.1892142 0.1892142 0.2075756 0.2775181 0.2775181 :EIG00026: 0.2875860 0.3193281 0.3744165 0.3910345 0.3910345 :EIG00031: 0.4181695 0.4578306 0.5920559 0.5920559 0.6903046 :EIG00036: 0.7941261 0.7972164 0.8611851 0.8611851 0.8679809 :EIG00041: 1.1338012 1.1477709 1.1561709 1.3372422 1.3372422 :EIG00046: 1.3713248 1.4052738 1.4334802 1.4334802 1.4611297 :EIG00051: 1.5467065 1.5467065 1.6407782 1.6982578 1.7049917 :EIG00056: 1.7049917 1.7080086 1.7304460 1.7629335 1.8657250 :EIG00061: 1.9276260 1.9276260 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156414 0.211375 2.00000000 :BAN00023: 23 0.182169 0.225502 2.00000000 :BAN00024: 24 0.210201 0.292946 2.00000000 :BAN00025: 25 0.240673 0.292946 2.00000000 :BAN00026: 26 0.241892 0.324761 2.00000000 :BAN00027: 27 0.267056 0.330922 2.00000000 :BAN00028: 28 0.275384 0.374426 1.96508367 :BAN00029: 29 0.317206 0.401849 1.88088121 :BAN00030: 30 0.318267 0.414927 1.81783703 :BAN00031: 31 0.348890 0.472643 0.21718890 :BAN00032: 32 0.349446 0.485842 0.11900918 :BAN00033: 33 0.423026 0.592056 0.00000000 :BAN00034: 34 0.423124 0.592056 0.00000000 :BAN00035: 35 0.678918 0.857704 0.00000000 :BAN00036: 36 0.680240 0.877537 0.00000000 :BAN00037: 37 0.700139 0.915126 0.00000000 Energy to separate low and high energystates: -0.04371 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86795 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2607 0.0328 2.1654 4.3533 0.0000 1.3558 1.1904 1.3003 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2013 0.3037 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.432102 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7571 9.9766 0.0152 0.6058 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: 1.1510 -0.3970 0.0144 -0.4425 9.9222 -2.2564 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: 0.1260 0.1507 1.7426 0.1783 0.0543 0.2621 0.0150 0.2946 :VZZ002: EFG INSIDE SPHERE 2 = -8.494747 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.018378469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417586648 Ry :2S 001: 2S -59.341539144 Ry :2PP001: 2P* -51.043709559 Ry :2P 001: 2P -50.126291609 Ry :3S 001: 3S -6.013545196 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.691 0.000 0.000 -849.691 :1S 002: 1S -2322.268456122 Ry :2S 002: 2S -355.324716118 Ry :2PP002: 2P* -332.849860237 Ry :2P 002: 2P -312.674921151 Ry :3S 002: 3S -70.068986219 Ry :3PP002: 3P* -60.831126386 Ry :3P 002: 3P -57.070819148 Ry :3DD002: 3D* -40.782684152 Ry :3D 002: 3D -39.996401960 Ry :4S 002: 4S -11.268415485 Ry :4PP002: 4P* -8.094654602 Ry :4P 002: 4P -7.381217660 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842094 0.000000 14883.088946 14888.931041 :RTO002: 2 114.731367 0.000000 226135.403738 226250.135105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012820 :DIS : CHARGE DISTANCE ( 0.0038241 for atom 1 spin 1) 0.0025531 :BIG check (qbig,qrms,qtot) 0.127D-02 0.202D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001451 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007104 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 1.0225 Expected 0.0320 Next 0.0487 All 1.0219 :INFO : Bounds 0.531D-01 0.200D+00 0.205D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.676 RED 1.022 PRED 0.032 NEXT 0.049 :INFO : DMIXM and Projections 0.531D-01 0.487D-01 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.224D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.931D-03 |PRATT|= 0.225D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.482 0.000 0.000 -49.482 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.482 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.482000000 partial forces ------- FeTe.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19821 *10**21 V / m**2 V20 TOT/SRF= -0.17165 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09910 0.00000 0.00000 0.09910 0.00000 0.00000 0.00000 0.09910 0.00000 0.00000 0.09910 0.00000 0.00000 0.00000 -0.19821 0.00000 0.00000 -0.19821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.45859 *10**21 V / m**2 V20 TOT/SRF= -7.32535 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 4.22929 0.00000 0.00000 4.22929 0.00000 0.00000 0.00000 4.22929 0.00000 0.00000 4.22929 0.00000 0.00000 0.00000 -8.45859 0.00000 0.00000 -8.45859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.932 0.000 0.000 801.932 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390109E-03 :DEN : DENSITY INTEGRALS = -12809.169002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48741 0.64076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22077 -0.48741 -0.73336 v5,v5c,v5x 0.12931 0.64076 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01076 0.71217 -0.70141 v5,v5c,v5x 0.01076 0.71217 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5252197 -3.5252197 -3.5179724 -3.5179724 -3.5172005 :EIG00006: -3.5155958 -2.2579826 -2.2579577 -2.2567475 -2.2566585 :EIG00011: -2.2564923 -2.2564923 -2.2562486 -2.2562486 -2.2551437 :EIG00016: -2.2551018 -0.4892207 -0.3862617 0.0062802 0.1539982 :EIG00021: 0.1891908 0.1891908 0.2075231 0.2775022 0.2775022 :EIG00026: 0.2875646 0.3193025 0.3743562 0.3910138 0.3910138 :EIG00031: 0.4181082 0.4578331 0.5920483 0.5920483 0.6902989 :EIG00036: 0.7941067 0.7972134 0.8611774 0.8611774 0.8679846 :EIG00041: 1.1337968 1.1477696 1.1561737 1.3372360 1.3372360 :EIG00046: 1.3713323 1.4052767 1.4334844 1.4334844 1.4611297 :EIG00051: 1.5467040 1.5467040 1.6407811 1.6982637 1.7049936 :EIG00056: 1.7049936 1.7079999 1.7304374 1.7629282 1.8657198 :EIG00061: 1.9276225 1.9276225 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156401 0.211362 2.00000000 :BAN00023: 23 0.182158 0.225495 2.00000000 :BAN00024: 24 0.210193 0.292924 2.00000000 :BAN00025: 25 0.240669 0.292924 2.00000000 :BAN00026: 26 0.241857 0.324732 2.00000000 :BAN00027: 27 0.267016 0.330906 2.00000000 :BAN00028: 28 0.275352 0.374365 1.96501800 :BAN00029: 29 0.317164 0.401830 1.88115872 :BAN00030: 30 0.318220 0.414909 1.81783863 :BAN00031: 31 0.348853 0.472626 0.21703119 :BAN00032: 32 0.349410 0.485828 0.11895345 :BAN00033: 33 0.422991 0.592048 0.00000000 :BAN00034: 34 0.423090 0.592048 0.00000000 :BAN00035: 35 0.678910 0.857701 0.00000000 :BAN00036: 36 0.680232 0.877533 0.00000000 :BAN00037: 37 0.700128 0.915116 0.00000000 Energy to separate low and high energystates: -0.04372 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86790 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2609 0.0328 2.1654 4.3533 0.0000 1.3558 1.1906 1.3004 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2015 0.3036 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.423790 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: 1.2770 1.7570 9.9766 0.0152 0.6058 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: 1.1509 -0.3970 0.0144 -0.4425 9.9222 -2.2564 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: 0.1261 0.1507 1.7425 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.496271 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.019429475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417701527 Ry :2S 001: 2S -59.341628510 Ry :2PP001: 2P* -51.043802512 Ry :2P 001: 2P -50.126384243 Ry :3S 001: 3S -6.013597634 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.003 0.000 0.000 -851.003 :1S 002: 1S -2322.268424542 Ry :2S 002: 2S -355.324687936 Ry :2PP002: 2P* -332.849831292 Ry :2P 002: 2P -312.674892431 Ry :3S 002: 3S -70.068965900 Ry :3PP002: 3P* -60.831105727 Ry :3P 002: 3P -57.070798851 Ry :3DD002: 3D* -40.782662817 Ry :3D 002: 3D -39.996380749 Ry :4S 002: 4S -11.268405186 Ry :4PP002: 4P* -8.094644733 Ry :4P 002: 4P -7.381208165 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842192 0.000000 14883.089868 14888.932061 :RTO002: 2 114.731369 0.000000 226135.402491 226250.133860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2706753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011825 :DIS : CHARGE DISTANCE ( 0.0035752 for atom 1 spin 1) 0.0023788 :BIG check (qbig,qrms,qtot) 0.119D-02 0.188D-02 0.238D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001351 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006584 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9291 Expected 0.0487 Next 0.0370 All 0.9269 :INFO : Bounds 0.573D-01 0.200D+00 0.270D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.904 RED 0.929 PRED 0.049 NEXT 0.037 :INFO : DMIXM and Projections 0.573D-01 0.370D-01 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.236D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.225D-02 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4021902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.071 0.000 0.000 -49.071 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 -49.071 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 -49.071000000 partial forces ------- FeTe.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18544 *10**21 V / m**2 V20 TOT/SRF= -0.16060 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09272 0.00000 0.00000 0.09272 0.00000 0.00000 0.00000 0.09272 0.00000 0.00000 0.09272 0.00000 0.00000 0.00000 -0.18544 0.00000 0.00000 -0.18544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10636E+00 :EFG002: EFG = -8.45470 *10**21 V / m**2 V20 TOT/SRF= -7.32198 0.01385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.22735 0.00000 0.00000 4.22735 0.00000 0.00000 0.00000 4.22735 0.00000 0.00000 4.22735 0.00000 0.00000 0.00000 -8.45470 0.00000 0.00000 -8.45470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.846 0.000 0.000 799.846 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390083E-03 :DEN : DENSITY INTEGRALS = -12809.170875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48734 0.64073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22070 -0.48734 -0.73336 v5,v5c,v5x 0.12928 0.64073 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01076 0.71217 -0.70141 v5,v5c,v5x 0.01076 0.71217 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5251406 -3.5251406 -3.5178928 -3.5178928 -3.5171650 :EIG00006: -3.5155602 -2.2579940 -2.2579691 -2.2567588 -2.2566699 :EIG00011: -2.2565033 -2.2565033 -2.2562597 -2.2562597 -2.2551547 :EIG00016: -2.2551128 -0.4892201 -0.3862620 0.0062884 0.1540477 :EIG00021: 0.1892213 0.1892213 0.2075926 0.2775227 0.2775227 :EIG00026: 0.2875921 0.3193355 0.3744349 0.3910406 0.3910406 :EIG00031: 0.4181880 0.4578300 0.5920572 0.5920572 0.6903065 :EIG00036: 0.7941311 0.7972177 0.8611889 0.8611889 0.8679808 :EIG00041: 1.1338021 1.1477721 1.1561713 1.3372455 1.3372455 :EIG00046: 1.3713227 1.4052729 1.4334789 1.4334789 1.4611303 :EIG00051: 1.5467071 1.5467071 1.6407766 1.6982566 1.7049914 :EIG00056: 1.7049914 1.7080117 1.7304484 1.7629342 1.8657266 :EIG00061: 1.9276281 1.9276281 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156418 0.211379 2.00000000 :BAN00023: 23 0.182172 0.225504 2.00000000 :BAN00024: 24 0.210203 0.292953 2.00000000 :BAN00025: 25 0.240675 0.292953 2.00000000 :BAN00026: 26 0.241903 0.324769 2.00000000 :BAN00027: 27 0.267068 0.330927 2.00000000 :BAN00028: 28 0.275394 0.374444 1.96510354 :BAN00029: 29 0.317218 0.401855 1.88079517 :BAN00030: 30 0.318282 0.414932 1.81783589 :BAN00031: 31 0.348900 0.472648 0.21724020 :BAN00032: 32 0.349457 0.485845 0.11902519 :BAN00033: 33 0.423035 0.592057 0.00000000 :BAN00034: 34 0.423133 0.592057 0.00000000 :BAN00035: 35 0.678920 0.857705 0.00000000 :BAN00036: 36 0.680241 0.877538 0.00000000 :BAN00037: 37 0.700143 0.915129 0.00000000 Energy to separate low and high energystates: -0.04371 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86796 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.270838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2606 0.0328 2.1654 4.3533 0.0000 1.3558 1.1904 1.3003 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4840 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2012 0.3037 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.435044 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7571 9.9766 0.0152 0.6059 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: 1.1510 -0.3970 0.0144 -0.4425 9.9223 -2.2564 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: 0.1260 0.1507 1.7427 0.1783 0.0543 0.2621 0.0150 0.2946 :VZZ002: EFG INSIDE SPHERE 2 = -8.494145 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.018086124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417592570 Ry :2S 001: 2S -59.341534687 Ry :2PP001: 2P* -51.043706446 Ry :2P 001: 2P -50.126288376 Ry :3S 001: 3S -6.013531225 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 849.423 0.000 0.000 -849.423 :1S 002: 1S -2322.268455818 Ry :2S 002: 2S -355.324716707 Ry :2PP002: 2P* -332.849860637 Ry :2P 002: 2P -312.674921606 Ry :3S 002: 3S -70.068988276 Ry :3PP002: 3P* -60.831128385 Ry :3P 002: 3P -57.070821196 Ry :3DD002: 3D* -40.782686046 Ry :3D 002: 3D -39.996403873 Ry :4S 002: 4S -11.268418347 Ry :4PP002: 4P* -8.094657481 Ry :4P 002: 4P -7.381220557 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842024 0.000000 14883.089137 14888.931161 :RTO002: 2 114.731451 0.000000 226135.403651 226250.135103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4021902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013218 :DIS : CHARGE DISTANCE ( 0.0039003 for atom 1 spin 1) 0.0026110 :BIG check (qbig,qrms,qtot) 0.130D-02 0.206D-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 7.37607 DISTAN 0.0001489 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0007240 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 1.1006 Expected 0.0370 Next 0.0316 All 1.0997 :INFO : Bounds 0.521D-01 0.200D+00 0.316D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 5.162 RED 1.101 PRED 0.037 NEXT 0.032 :INFO : DMIXM and Projections 0.521D-01 0.316D-01 :DIRP : |BROYD|= 0.900D-04 |PRATT|= 0.249D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.767D-03 |PRATT|= 0.225D-02 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4022419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.577 0.000 0.000 -49.577 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.577 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.577000000 partial forces ------- FeTe.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19283 *10**21 V / m**2 V20 TOT/SRF= -0.16699 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 0.09641 0.00000 0.00000 0.09641 0.00000 0.00000 0.00000 0.09641 0.00000 0.00000 0.09641 0.00000 0.00000 0.00000 -0.19283 0.00000 0.00000 -0.19283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10637E+00 :EFG002: EFG = -8.45385 *10**21 V / m**2 V20 TOT/SRF= -7.32125 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 4.22693 0.00000 0.00000 4.22693 0.00000 0.00000 0.00000 4.22693 0.00000 0.00000 4.22693 0.00000 0.00000 0.00000 -8.45385 0.00000 0.00000 -8.45385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.759 0.000 0.000 800.759 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389800E-03 :DEN : DENSITY INTEGRALS = -12809.169891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48738 0.64075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22075 -0.48738 -0.73336 v5,v5c,v5x 0.12930 0.64075 -0.51145 :VZERY:v0,v0c,v0x -0.68527 0.00000 -0.68527 v5,v5c,v5x -0.68527 0.00000 -0.68527 :VZERX:v0,v0c,v0x 0.01076 0.71217 -0.70141 v5,v5c,v5x 0.01076 0.71217 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5251893 -3.5251893 -3.5179417 -3.5179417 -3.5171861 :EIG00006: -3.5155813 -2.2579866 -2.2579617 -2.2567514 -2.2566625 :EIG00011: -2.2564967 -2.2564967 -2.2562530 -2.2562530 -2.2551482 :EIG00016: -2.2551063 -0.4892198 -0.3862604 0.0062822 0.1540159 :EIG00021: 0.1892013 0.1892013 0.2075477 0.2775097 0.2775097 :EIG00026: 0.2875740 0.3193138 0.3743853 0.3910232 0.3910232 :EIG00031: 0.4181379 0.4578310 0.5920525 0.5920525 0.6903018 :EIG00036: 0.7941175 0.7972141 0.8611799 0.8611799 0.8679816 :EIG00041: 1.1337992 1.1477694 1.1561705 1.3372380 1.3372380 :EIG00046: 1.3713282 1.4052752 1.4334822 1.4334822 1.4611294 :EIG00051: 1.5467052 1.5467052 1.6407803 1.6982597 1.7049924 :EIG00056: 1.7049924 1.7080039 1.7304416 1.7629321 1.8657225 :EIG00061: 1.9276230 1.9276230 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156407 0.211368 2.00000000 :BAN00023: 23 0.182163 0.225498 2.00000000 :BAN00024: 24 0.210196 0.292934 2.00000000 :BAN00025: 25 0.240671 0.292934 2.00000000 :BAN00026: 26 0.241873 0.324745 2.00000000 :BAN00027: 27 0.267034 0.330913 2.00000000 :BAN00028: 28 0.275366 0.374395 1.96505045 :BAN00029: 29 0.317183 0.401839 1.88101929 :BAN00030: 30 0.318242 0.414917 1.81783932 :BAN00031: 31 0.348870 0.472634 0.21711008 :BAN00032: 32 0.349426 0.485834 0.11898085 :BAN00033: 33 0.423008 0.592053 0.00000000 :BAN00034: 34 0.423106 0.592053 0.00000000 :BAN00035: 35 0.678914 0.857702 0.00000000 :BAN00036: 36 0.680236 0.877534 0.00000000 :BAN00037: 37 0.700132 0.915120 0.00000000 Energy to separate low and high energystates: -0.04372 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86793 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5186 6.2608 0.0328 2.1654 4.3533 0.0000 1.3558 1.1905 1.3004 2.4141 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0619 -3.4841 0.0594 -0.4575 0.0064 -0.7424 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1298 0.4567 0.1831 6.2014 0.3037 0.0265 0.2258 :VZZ001: EFG INSIDE SPHERE 1 = -0.427962 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7570 9.9766 0.0152 0.6058 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: 1.1510 -0.3970 0.0144 -0.4425 9.9222 -2.2564 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: 0.1261 0.1507 1.7426 0.1783 0.0543 0.2621 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.495841 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.018930852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417597112 Ry :2S 001: 2S -59.341559296 Ry :2PP001: 2P* -51.043728483 Ry :2P 001: 2P -50.126310642 Ry :3S 001: 3S -6.013571434 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 850.104 0.000 0.000 -850.104 :1S 002: 1S -2322.268454826 Ry :2S 002: 2S -355.324713901 Ry :2PP002: 2P* -332.849858206 Ry :2P 002: 2P -312.674919064 Ry :3S 002: 3S -70.068982666 Ry :3PP002: 3P* -60.831122886 Ry :3P 002: 3P -57.070815606 Ry :3DD002: 3D* -40.782680742 Ry :3D 002: 3D -39.996398533 Ry :4S 002: 4S -11.268411467 Ry :4PP002: 4P* -8.094650588 Ry :4P 002: 4P -7.381213643 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842185 0.000000 14883.088841 14888.931027 :RTO002: 2 114.731263 0.000000 226135.403789 226250.135052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0259508 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4022419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012181 :DIS : CHARGE DISTANCE ( 0.0036828 for atom 1 spin 1) 0.0024505 :BIG check (qbig,qrms,qtot) 0.123D-02 0.194D-02 0.245D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001389 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0006845 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.650D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9394 Expected 0.0316 Next 0.0721 All 0.9452 :INFO : Bounds 0.551D-01 0.200D+00 0.139D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 6.500 RED 0.939 PRED 0.032 NEXT 0.072 :INFO : DMIXM and Projections 0.551D-01 0.721D-01 :DIRP : |BROYD|= 0.262D-02 |PRATT|= 0.310D-03 ANGLE= 57.9 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.226D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4031219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272340 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.345 0.000 0.000 -49.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.345000000 partial forces ------- FeTe.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29476 *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 = 0.10643E+00 :EFG002: EFG = -8.45867 *10**21 V / m**2 V20 TOT/SRF= -7.32542 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 4.22933 0.00000 0.00000 4.22933 0.00000 0.00000 0.00000 4.22933 0.00000 0.00000 4.22933 0.00000 0.00000 0.00000 -8.45867 0.00000 0.00000 -8.45867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.264 0.000 0.000 803.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385855E-03 :DEN : DENSITY INTEGRALS = -12809.144398 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22131 -0.48792 -0.73339 v5,v5c,v5x 0.12944 0.64091 -0.51148 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01076 0.71220 -0.70143 v5,v5c,v5x 0.01076 0.71220 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259678 -3.5259678 -3.5187249 -3.5187249 -3.5175278 :EIG00006: -3.5159237 -2.2579447 -2.2579197 -2.2567108 -2.2566218 :EIG00011: -2.2564644 -2.2564644 -2.2562206 -2.2562206 -2.2551168 :EIG00016: -2.2550749 -0.4892202 -0.3862467 0.0061865 0.1535467 :EIG00021: 0.1889096 0.1889096 0.2068821 0.2773136 0.2773136 :EIG00026: 0.2872937 0.3189921 0.3736140 0.3907505 0.3907505 :EIG00031: 0.4173586 0.4578007 0.5919428 0.5919428 0.6902549 :EIG00036: 0.7939127 0.7971521 0.8610555 0.8610555 0.8680077 :EIG00041: 1.1337422 1.1477130 1.1561386 1.3371585 1.3371585 :EIG00046: 1.3713624 1.4052729 1.4334973 1.4334973 1.4611337 :EIG00051: 1.5466504 1.5466504 1.6408373 1.6982859 1.7049991 :EIG00056: 1.7049991 1.7079128 1.7303114 1.7629296 1.8656647 :EIG00061: 1.9275373 1.9275373 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156228 0.211163 2.00000000 :BAN00023: 23 0.182020 0.225409 2.00000000 :BAN00024: 24 0.210062 0.292657 2.00000000 :BAN00025: 25 0.240608 0.292657 2.00000000 :BAN00026: 26 0.241428 0.324379 2.00000000 :BAN00027: 27 0.266537 0.330679 2.00000000 :BAN00028: 28 0.274966 0.373623 1.96427397 :BAN00029: 29 0.316661 0.401594 1.88451453 :BAN00030: 30 0.317650 0.414693 1.81778457 :BAN00031: 31 0.348404 0.472397 0.21516210 :BAN00032: 32 0.348962 0.485633 0.11827710 :BAN00033: 33 0.422569 0.591943 0.00000000 :BAN00034: 34 0.422672 0.591943 0.00000000 :BAN00035: 35 0.678815 0.857637 0.00000000 :BAN00036: 36 0.680142 0.877461 0.00000000 :BAN00037: 37 0.699951 0.915004 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86736 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46414 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2642 0.0328 2.1653 4.3533 0.0000 1.3556 1.1926 1.3016 2.4144 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1296 0.4566 0.1828 6.2047 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.315735 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7556 9.9765 0.0152 0.6054 1.1502 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1505 1.7412 0.1781 0.0543 0.2616 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.521047 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.033540122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4040969315 = 26.104738886 sum_i Sigma_oo(i)*n(i)/2= 81.4808021635 *n/2= 81.4968052197 :EORB -0.748614376166 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417969229 Ry :2S 001: 2S -59.342175030 Ry :2PP001: 2P* -51.044315370 Ry :2P 001: 2P -50.126900037 Ry :3S 001: 3S -6.014225897 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.929 0.000 0.000 -851.929 :1S 002: 1S -2322.268429373 Ry :2S 002: 2S -355.324687183 Ry :2PP002: 2P* -332.849831431 Ry :2P 002: 2P -312.674892291 Ry :3S 002: 3S -70.068957628 Ry :3PP002: 3P* -60.831097823 Ry :3P 002: 3P -57.070790487 Ry :3DD002: 3D* -40.782655438 Ry :3D 002: 3D -39.996373230 Ry :4S 002: 4S -11.268379250 Ry :4PP002: 4P* -8.094617764 Ry :4P 002: 4P -7.381180354 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843571 0.000000 14883.088123 14888.931694 :RTO002: 2 114.729485 0.000000 226135.403867 226250.133352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4031219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000878 :DIS : CHARGE DISTANCE ( 0.0001449 for atom 1 spin 1) 0.0001164 :BIG check (qbig,qrms,qtot) 0.483D-04 0.847D-04 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37623 DISTAN 0.0000425 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000356 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.2195 Expected 0.0721 Next 0.9036 All 0.0624 :INFO : Bounds 0.110D+00 0.200D+00 0.111D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.394 RED 0.219 PRED 0.072 NEXT 0.904 :INFO : DMIXM and Projections 0.110D+00 0.904D+00 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.157D-03 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.572D-03 |PRATT|= 0.281D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4031594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.665 0.000 0.000 -48.665 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.665 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.665000000 partial forces ------- FeTe.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29692 *10**21 V / m**2 V20 TOT/SRF= -0.25714 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 0.14846 0.00000 0.00000 0.14846 0.00000 0.00000 0.00000 0.14846 0.00000 0.00000 0.14846 0.00000 0.00000 0.00000 -0.29692 0.00000 0.00000 -0.29692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10643E+00 :EFG002: EFG = -8.46042 *10**21 V / m**2 V20 TOT/SRF= -7.32694 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 4.23021 0.00000 0.00000 4.23021 0.00000 0.00000 0.00000 4.23021 0.00000 0.00000 4.23021 0.00000 0.00000 0.00000 -8.46042 0.00000 0.00000 -8.46042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.136 0.000 0.000 803.136 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385980E-03 :DEN : DENSITY INTEGRALS = -12809.142720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48791 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22131 -0.48791 -0.73340 v5,v5c,v5x 0.12942 0.64089 -0.51147 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01077 0.71219 -0.70143 v5,v5c,v5x 0.01077 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259676 -3.5259676 -3.5187247 -3.5187247 -3.5175181 :EIG00006: -3.5159141 -2.2579593 -2.2579343 -2.2567255 -2.2566365 :EIG00011: -2.2564781 -2.2564781 -2.2562343 -2.2562343 -2.2551301 :EIG00016: -2.2550882 -0.4892225 -0.3862500 0.0061870 0.1535492 :EIG00021: 0.1889142 0.1889142 0.2068852 0.2773152 0.2773152 :EIG00026: 0.2872989 0.3189992 0.3736145 0.3907534 0.3907534 :EIG00031: 0.4173593 0.4577955 0.5919398 0.5919398 0.6902548 :EIG00036: 0.7939115 0.7971531 0.8610564 0.8610564 0.8680082 :EIG00041: 1.1337409 1.1477123 1.1561373 1.3371625 1.3371625 :EIG00046: 1.3713584 1.4052695 1.4334930 1.4334930 1.4611354 :EIG00051: 1.5466470 1.5466470 1.6408296 1.6982828 1.7049976 :EIG00056: 1.7049976 1.7079145 1.7303096 1.7629257 1.8656651 :EIG00061: 1.9275390 1.9275390 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156228 0.211161 2.00000000 :BAN00023: 23 0.182020 0.225408 2.00000000 :BAN00024: 24 0.210060 0.292661 2.00000000 :BAN00025: 25 0.240606 0.292661 2.00000000 :BAN00026: 26 0.241433 0.324386 2.00000000 :BAN00027: 27 0.266542 0.330680 2.00000000 :BAN00028: 28 0.274972 0.373624 1.96427656 :BAN00029: 29 0.316667 0.401597 1.88453111 :BAN00030: 30 0.317655 0.414696 1.81776686 :BAN00031: 31 0.348410 0.472396 0.21514963 :BAN00032: 32 0.348968 0.485632 0.11827584 :BAN00033: 33 0.422572 0.591940 0.00000000 :BAN00034: 34 0.422674 0.591940 0.00000000 :BAN00035: 35 0.678814 0.857635 0.00000000 :BAN00036: 36 0.680140 0.877460 0.00000000 :BAN00037: 37 0.699950 0.915005 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86736 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1918 1.3022 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: 0.0799 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.318882 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1502 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7412 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.535447 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.033115622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417951340 Ry :2S 001: 2S -59.342166625 Ry :2PP001: 2P* -51.044305805 Ry :2P 001: 2P -50.126890575 Ry :3S 001: 3S -6.014222982 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.903 0.000 0.000 -851.903 :1S 002: 1S -2322.268462293 Ry :2S 002: 2S -355.324716584 Ry :2PP002: 2P* -332.849861551 Ry :2P 002: 2P -312.674922196 Ry :3S 002: 3S -70.068980677 Ry :3PP002: 3P* -60.831121144 Ry :3P 002: 3P -57.070813537 Ry :3DD002: 3D* -40.782679256 Ry :3D 002: 3D -39.996396952 Ry :4S 002: 4S -11.268395290 Ry :4PP002: 4P* -8.094633444 Ry :4P 002: 4P -7.381195730 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842404 0.000000 14883.087930 14888.930333 :RTO002: 2 114.732038 0.000000 226135.404878 226250.136916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4031594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000883 :DIS : CHARGE DISTANCE ( 0.0008574 for atom 1 spin 1) 0.0004728 :BIG check (qbig,qrms,qtot) 0.286D-03 0.431D-03 0.473D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37617 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001683 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 3.4415 Expected 0.9036 Next 0.2315 All 3.9676 :INFO : Bounds 0.551D-01 0.200D+00 0.432D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 5.398 RED 3.441 PRED 0.904 NEXT 0.231 :INFO : DMIXM and Projections 0.551D-01 0.231D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.928D-04 ANGLE= 111.8 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.558D-03 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4031406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258544 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE234:234. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29596 *10**21 V / m**2 V20 TOT/SRF= -0.25631 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 0.14798 0.00000 0.00000 0.14798 0.00000 0.00000 0.00000 0.14798 0.00000 0.00000 0.14798 0.00000 0.00000 0.00000 -0.29596 0.00000 0.00000 -0.29596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10643E+00 :EFG002: EFG = -8.45924 *10**21 V / m**2 V20 TOT/SRF= -7.32591 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 4.22962 0.00000 0.00000 4.22962 0.00000 0.00000 0.00000 4.22962 0.00000 0.00000 4.22962 0.00000 0.00000 0.00000 -8.45924 0.00000 0.00000 -8.45924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.197 0.000 0.000 803.197 :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 0.4385908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385908E-03 :DEN : DENSITY INTEGRALS = -12809.143424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22131 -0.48792 -0.73339 v5,v5c,v5x 0.12943 0.64090 -0.51147 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01076 0.71220 -0.70143 v5,v5c,v5x 0.01076 0.71220 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259679 -3.5259679 -3.5187250 -3.5187250 -3.5175216 :EIG00006: -3.5159175 -2.2579529 -2.2579279 -2.2567190 -2.2566300 :EIG00011: -2.2564723 -2.2564723 -2.2562285 -2.2562285 -2.2551245 :EIG00016: -2.2550826 -0.4892214 -0.3862485 0.0061868 0.1535478 :EIG00021: 0.1889123 0.1889123 0.2068835 0.2773146 0.2773146 :EIG00026: 0.2872970 0.3189965 0.3736139 0.3907522 0.3907522 :EIG00031: 0.4173587 0.4577979 0.5919413 0.5919413 0.6902550 :EIG00036: 0.7939123 0.7971527 0.8610559 0.8610559 0.8680081 :EIG00041: 1.1337419 1.1477126 1.1561377 1.3371606 1.3371606 :EIG00046: 1.3713599 1.4052709 1.4334948 1.4334948 1.4611345 :EIG00051: 1.5466486 1.5466486 1.6408343 1.6982842 1.7049984 :EIG00056: 1.7049984 1.7079139 1.7303103 1.7629286 1.8656652 :EIG00061: 1.9275379 1.9275379 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156228 0.211162 2.00000000 :BAN00023: 23 0.182020 0.225408 2.00000000 :BAN00024: 24 0.210061 0.292659 2.00000000 :BAN00025: 25 0.240607 0.292659 2.00000000 :BAN00026: 26 0.241431 0.324383 2.00000000 :BAN00027: 27 0.266540 0.330680 2.00000000 :BAN00028: 28 0.274970 0.373623 1.96427451 :BAN00029: 29 0.316664 0.401595 1.88452602 :BAN00030: 30 0.317653 0.414695 1.81777292 :BAN00031: 31 0.348408 0.472396 0.21515102 :BAN00032: 32 0.348965 0.485633 0.11827554 :BAN00033: 33 0.422571 0.591941 0.00000000 :BAN00034: 34 0.422673 0.591941 0.00000000 :BAN00035: 35 0.678815 0.857636 0.00000000 :BAN00036: 36 0.680141 0.877461 0.00000000 :BAN00037: 37 0.699950 0.915004 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86736 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1918 1.3022 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: 0.0799 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.319770 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1502 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7412 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.535790 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.033031656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417955319 Ry :2S 001: 2S -59.342168306 Ry :2PP001: 2P* -51.044307733 Ry :2P 001: 2P -50.126892480 Ry :3S 001: 3S -6.014224152 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.911 0.000 0.000 -851.911 :1S 002: 1S -2322.268450212 Ry :2S 002: 2S -355.324705560 Ry :2PP002: 2P* -332.849850310 Ry :2P 002: 2P -312.674911020 Ry :3S 002: 3S -70.068971601 Ry :3PP002: 3P* -60.831111985 Ry :3P 002: 3P -57.070804461 Ry :3DD002: 3D* -40.782669942 Ry :3D 002: 3D -39.996387668 Ry :4S 002: 4S -11.268388486 Ry :4PP002: 4P* -8.094626775 Ry :4P 002: 4P -7.381189172 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842453 0.000000 14883.087980 14888.930433 :RTO002: 2 114.731907 0.000000 226135.404530 226250.136437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0244903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4031406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001044 :DIS : CHARGE DISTANCE ( 0.0008567 for atom 1 spin 1) 0.0004805 :BIG check (qbig,qrms,qtot) 0.286D-03 0.431D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37621 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001691 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0184 Expected 0.2315 Next 0.1083 All 1.0056 :INFO : Bounds 0.548D-01 0.200D+00 0.923D+00 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 5.336 RED 1.018 PRED 0.231 NEXT 0.108 :INFO : DMIXM and Projections 0.548D-01 0.108D+00 :DIRP : |BROYD|= 0.910D-03 |PRATT|= 0.942D-04 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.558D-03 ANGLE= 93.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4032845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.714 0.000 0.000 -48.714 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 -48.714 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 -48.714000000 partial forces ------- FeTe.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30447 *10**21 V / m**2 V20 TOT/SRF= -0.26368 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 0.15223 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 -0.30447 0.00000 0.00000 -0.30447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.46831 *10**21 V / m**2 V20 TOT/SRF= -7.33377 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 4.23415 0.00000 0.00000 4.23415 0.00000 0.00000 0.00000 4.23415 0.00000 0.00000 4.23415 0.00000 0.00000 0.00000 -8.46831 0.00000 0.00000 -8.46831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.352 0.000 0.000 803.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386403E-03 :DEN : DENSITY INTEGRALS = -12809.138329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22133 -0.48792 -0.73341 v5,v5c,v5x 0.12940 0.64087 -0.51146 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01078 0.71219 -0.70141 v5,v5c,v5x 0.01078 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259911 -3.5259911 -3.5187485 -3.5187485 -3.5175162 :EIG00006: -3.5159122 -2.2579895 -2.2579645 -2.2567560 -2.2566670 :EIG00011: -2.2565049 -2.2565049 -2.2562611 -2.2562611 -2.2551557 :EIG00016: -2.2551138 -0.4892284 -0.3862583 0.0061859 0.1535412 :EIG00021: 0.1889128 0.1889128 0.2068724 0.2773104 0.2773104 :EIG00026: 0.2872976 0.3189997 0.3735935 0.3907496 0.3907496 :EIG00031: 0.4173377 0.4577834 0.5919276 0.5919276 0.6902506 :EIG00036: 0.7938986 0.7971522 0.8610558 0.8610558 0.8680084 :EIG00041: 1.1337325 1.1477102 1.1561359 1.3371689 1.3371689 :EIG00046: 1.3713544 1.4052634 1.4334850 1.4334850 1.4611395 :EIG00051: 1.5466371 1.5466371 1.6408036 1.6982769 1.7049935 :EIG00056: 1.7049935 1.7079130 1.7303022 1.7629061 1.8656623 :EIG00061: 1.9275429 1.9275429 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156224 0.211151 2.00000000 :BAN00023: 23 0.182016 0.225401 2.00000000 :BAN00024: 24 0.210052 0.292657 2.00000000 :BAN00025: 25 0.240598 0.292657 2.00000000 :BAN00026: 26 0.241428 0.324385 2.00000000 :BAN00027: 27 0.266538 0.330674 2.00000000 :BAN00028: 28 0.274971 0.373603 1.96426280 :BAN00029: 29 0.316661 0.401593 1.88465681 :BAN00030: 30 0.317645 0.414695 1.81773744 :BAN00031: 31 0.348406 0.472387 0.21508846 :BAN00032: 32 0.348963 0.485623 0.11825450 :BAN00033: 33 0.422562 0.591928 0.00000000 :BAN00034: 34 0.422664 0.591928 0.00000000 :BAN00035: 35 0.678803 0.857627 0.00000000 :BAN00036: 36 0.680129 0.877452 0.00000000 :BAN00037: 37 0.699945 0.915001 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86734 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1919 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.312008 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.534268 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034022454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417971601 Ry :2S 001: 2S -59.342192723 Ry :2PP001: 2P* -51.044331568 Ry :2P 001: 2P -50.126916372 Ry :3S 001: 3S -6.014239762 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.271 0.000 0.000 -852.271 :1S 002: 1S -2322.268513791 Ry :2S 002: 2S -355.324763992 Ry :2PP002: 2P* -332.849909787 Ry :2P 002: 2P -312.674970183 Ry :3S 002: 3S -70.069020722 Ry :3PP002: 3P* -60.831161508 Ry :3P 002: 3P -57.070853583 Ry :3DD002: 3D* -40.782720198 Ry :3D 002: 3D -39.996437783 Ry :4S 002: 4S -11.268426606 Ry :4PP002: 4P* -8.094664185 Ry :4P 002: 4P -7.381226008 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842195 0.000000 14883.087935 14888.930130 :RTO002: 2 114.732675 0.000000 226135.406339 226250.139014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4032845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000654 :DIS : CHARGE DISTANCE ( 0.0009757 for atom 1 spin 1) 0.0005205 :BIG check (qbig,qrms,qtot) 0.325D-03 0.489D-03 0.521D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37595 DISTAN 0.0000488 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001823 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 1.0136 Expected 0.1083 Next 0.0882 All 1.0747 :INFO : Bounds 0.510D-01 0.200D+00 0.113D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.276 RED 1.014 PRED 0.108 NEXT 0.088 :INFO : DMIXM and Projections 0.510D-01 0.882D-01 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.818D-04 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.557D-03 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4033025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.919 0.000 0.000 -48.919 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.919 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.919000000 partial forces ------- FeTe.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30419 *10**21 V / m**2 V20 TOT/SRF= -0.26343 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 0.15209 0.00000 0.00000 0.15209 0.00000 0.00000 0.00000 0.15209 0.00000 0.00000 0.15209 0.00000 0.00000 0.00000 -0.30419 0.00000 0.00000 -0.30419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.47078 *10**21 V / m**2 V20 TOT/SRF= -7.33591 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 4.23539 0.00000 0.00000 4.23539 0.00000 0.00000 0.00000 4.23539 0.00000 0.00000 4.23539 0.00000 0.00000 0.00000 -8.47078 0.00000 0.00000 -8.47078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.611 0.000 0.000 803.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386604E-03 :DEN : DENSITY INTEGRALS = -12809.137789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22133 -0.48792 -0.73341 v5,v5c,v5x 0.12940 0.64086 -0.51146 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01078 0.71219 -0.70140 v5,v5c,v5x 0.01078 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259937 -3.5259937 -3.5187511 -3.5187511 -3.5175221 :EIG00006: -3.5159181 -2.2579925 -2.2579675 -2.2567590 -2.2566700 :EIG00011: -2.2565067 -2.2565067 -2.2562629 -2.2562629 -2.2551571 :EIG00016: -2.2551152 -0.4892297 -0.3862600 0.0061861 0.1535408 :EIG00021: 0.1889105 0.1889105 0.2068715 0.2773082 0.2773082 :EIG00026: 0.2872944 0.3189958 0.3735921 0.3907476 0.3907476 :EIG00031: 0.4173361 0.4577824 0.5919249 0.5919249 0.6902484 :EIG00036: 0.7938951 0.7971511 0.8610562 0.8610562 0.8680068 :EIG00041: 1.1337296 1.1477105 1.1561370 1.3371691 1.3371691 :EIG00046: 1.3713563 1.4052635 1.4334846 1.4334846 1.4611396 :EIG00051: 1.5466355 1.5466355 1.6407945 1.6982760 1.7049923 :EIG00056: 1.7049923 1.7079109 1.7303019 1.7628977 1.8656608 :EIG00061: 1.9275447 1.9275447 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156224 0.211150 2.00000000 :BAN00023: 23 0.182015 0.225399 2.00000000 :BAN00024: 24 0.210051 0.292654 2.00000000 :BAN00025: 25 0.240596 0.292654 2.00000000 :BAN00026: 26 0.241425 0.324382 2.00000000 :BAN00027: 27 0.266536 0.330672 2.00000000 :BAN00028: 28 0.274969 0.373601 1.96426271 :BAN00029: 29 0.316658 0.401592 1.88464999 :BAN00030: 30 0.317642 0.414693 1.81773867 :BAN00031: 31 0.348402 0.472385 0.21509624 :BAN00032: 32 0.348960 0.485621 0.11825239 :BAN00033: 33 0.422559 0.591925 0.00000000 :BAN00034: 34 0.422662 0.591925 0.00000000 :BAN00035: 35 0.678800 0.857626 0.00000000 :BAN00036: 36 0.680125 0.877450 0.00000000 :BAN00037: 37 0.699945 0.914999 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86734 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1919 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.312944 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.533895 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034159201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417992781 Ry :2S 001: 2S -59.342206199 Ry :2PP001: 2P* -51.044346177 Ry :2P 001: 2P -50.126930883 Ry :3S 001: 3S -6.014243660 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.513 0.000 0.000 -852.513 :1S 002: 1S -2322.268513269 Ry :2S 002: 2S -355.324764161 Ry :2PP002: 2P* -332.849909822 Ry :2P 002: 2P -312.674970258 Ry :3S 002: 3S -70.069021932 Ry :3PP002: 3P* -60.831162673 Ry :3P 002: 3P -57.070854792 Ry :3DD002: 3D* -40.782721292 Ry :3D 002: 3D -39.996438893 Ry :4S 002: 4S -11.268428808 Ry :4PP002: 4P* -8.094666394 Ry :4P 002: 4P -7.381228231 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842173 0.000000 14883.088084 14888.930257 :RTO002: 2 114.732750 0.000000 226135.406343 226250.139092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4033025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0009874 for atom 1 spin 1) 0.0005276 :BIG check (qbig,qrms,qtot) 0.329D-03 0.495D-03 0.528D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37589 DISTAN 0.0000494 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001854 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 1.0146 Expected 0.0882 Next 0.0830 All 1.0169 :INFO : Bounds 0.502D-01 0.200D+00 0.121D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 5.223 RED 1.015 PRED 0.088 NEXT 0.083 :INFO : DMIXM and Projections 0.502D-01 0.830D-01 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.806D-04 ANGLE= 94.9 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.557D-03 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4033097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.902 0.000 0.000 -48.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.902000000 partial forces ------- FeTe.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30359 *10**21 V / m**2 V20 TOT/SRF= -0.26291 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 0.15179 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 -0.30359 0.00000 0.00000 -0.30359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.47155 *10**21 V / m**2 V20 TOT/SRF= -7.33658 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 4.23577 0.00000 0.00000 4.23577 0.00000 0.00000 0.00000 4.23577 0.00000 0.00000 4.23577 0.00000 0.00000 0.00000 -8.47155 0.00000 0.00000 -8.47155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.625 0.000 0.000 803.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386666E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386666E-03 :DEN : DENSITY INTEGRALS = -12809.137636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22133 -0.48792 -0.73341 v5,v5c,v5x 0.12940 0.64086 -0.51146 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01078 0.71219 -0.70140 v5,v5c,v5x 0.01078 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259952 -3.5259952 -3.5187526 -3.5187526 -3.5175265 :EIG00006: -3.5159225 -2.2579930 -2.2579680 -2.2567596 -2.2566706 :EIG00011: -2.2565068 -2.2565068 -2.2562630 -2.2562630 -2.2551570 :EIG00016: -2.2551151 -0.4892300 -0.3862605 0.0061860 0.1535403 :EIG00021: 0.1889087 0.1889087 0.2068706 0.2773067 0.2773067 :EIG00026: 0.2872918 0.3189927 0.3735912 0.3907459 0.3907459 :EIG00031: 0.4173350 0.4577819 0.5919236 0.5919236 0.6902472 :EIG00036: 0.7938935 0.7971502 0.8610561 0.8610561 0.8680056 :EIG00041: 1.1337279 1.1477104 1.1561373 1.3371688 1.3371688 :EIG00046: 1.3713574 1.4052636 1.4334847 1.4334847 1.4611395 :EIG00051: 1.5466348 1.5466348 1.6407901 1.6982754 1.7049915 :EIG00056: 1.7049915 1.7079096 1.7303017 1.7628936 1.8656600 :EIG00061: 1.9275452 1.9275452 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156224 0.211149 2.00000000 :BAN00023: 23 0.182013 0.225398 2.00000000 :BAN00024: 24 0.210050 0.292652 2.00000000 :BAN00025: 25 0.240595 0.292652 2.00000000 :BAN00026: 26 0.241423 0.324379 2.00000000 :BAN00027: 27 0.266535 0.330670 2.00000000 :BAN00028: 28 0.274967 0.373600 1.96426260 :BAN00029: 29 0.316656 0.401590 1.88464286 :BAN00030: 30 0.317641 0.414692 1.81774082 :BAN00031: 31 0.348400 0.472384 0.21510249 :BAN00032: 32 0.348957 0.485620 0.11825122 :BAN00033: 33 0.422557 0.591924 0.00000000 :BAN00034: 34 0.422660 0.591924 0.00000000 :BAN00035: 35 0.678798 0.857625 0.00000000 :BAN00036: 36 0.680123 0.877449 0.00000000 :BAN00037: 37 0.699945 0.914998 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86734 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1919 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.313763 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.533822 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034228401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417997151 Ry :2S 001: 2S -59.342210110 Ry :2PP001: 2P* -51.044350206 Ry :2P 001: 2P -50.126934903 Ry :3S 001: 3S -6.014246178 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.541 0.000 0.000 -852.541 :1S 002: 1S -2322.268512506 Ry :2S 002: 2S -355.324763781 Ry :2PP002: 2P* -332.849909373 Ry :2P 002: 2P -312.674969830 Ry :3S 002: 3S -70.069021973 Ry :3PP002: 3P* -60.831162698 Ry :3P 002: 3P -57.070854830 Ry :3DD002: 3D* -40.782721294 Ry :3D 002: 3D -39.996438901 Ry :4S 002: 4S -11.268429055 Ry :4PP002: 4P* -8.094666635 Ry :4P 002: 4P -7.381228469 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842174 0.000000 14883.088074 14888.930248 :RTO002: 2 114.732743 0.000000 226135.406373 226250.139116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4033097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0009968 for atom 1 spin 1) 0.0005334 :BIG check (qbig,qrms,qtot) 0.332D-03 0.500D-03 0.533D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37585 DISTAN 0.0000498 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001876 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 1.0094 Expected 0.0830 Next 0.0798 All 1.0115 :INFO : Bounds 0.496D-01 0.200D+00 0.125D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.173 RED 1.009 PRED 0.083 NEXT 0.080 :INFO : DMIXM and Projections 0.496D-01 0.798D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.795D-04 ANGLE= 100.8 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.557D-03 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4033208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.916 0.000 0.000 -48.916 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.916 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.916000000 partial forces ------- FeTe.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30289 *10**21 V / m**2 V20 TOT/SRF= -0.26231 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 0.15145 0.00000 0.00000 0.15145 0.00000 0.00000 0.00000 0.15145 0.00000 0.00000 0.15145 0.00000 0.00000 0.00000 -0.30289 0.00000 0.00000 -0.30289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.47174 *10**21 V / m**2 V20 TOT/SRF= -7.33674 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 4.23587 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 -8.47174 0.00000 0.00000 -8.47174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.430 0.000 0.000 803.430 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386679E-03 :DEN : DENSITY INTEGRALS = -12809.137458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22133 -0.48792 -0.73342 v5,v5c,v5x 0.12940 0.64086 -0.51146 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01079 0.71218 -0.70140 v5,v5c,v5x 0.01079 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259981 -3.5259981 -3.5187555 -3.5187555 -3.5175319 :EIG00006: -3.5159279 -2.2579938 -2.2579688 -2.2567605 -2.2566714 :EIG00011: -2.2565073 -2.2565073 -2.2562634 -2.2562634 -2.2551574 :EIG00016: -2.2551154 -0.4892304 -0.3862608 0.0061853 0.1535389 :EIG00021: 0.1889059 0.1889059 0.2068683 0.2773046 0.2773046 :EIG00026: 0.2872881 0.3189886 0.3735888 0.3907434 0.3907434 :EIG00031: 0.4173324 0.4577806 0.5919219 0.5919219 0.6902461 :EIG00036: 0.7938918 0.7971488 0.8610554 0.8610554 0.8680042 :EIG00041: 1.1337260 1.1477098 1.1561368 1.3371682 1.3371682 :EIG00046: 1.3713581 1.4052635 1.4334845 1.4334845 1.4611395 :EIG00051: 1.5466337 1.5466337 1.6407853 1.6982744 1.7049906 :EIG00056: 1.7049906 1.7079082 1.7303011 1.7628894 1.8656589 :EIG00061: 1.9275452 1.9275452 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156223 0.211148 2.00000000 :BAN00023: 23 0.182012 0.225397 2.00000000 :BAN00024: 24 0.210048 0.292649 2.00000000 :BAN00025: 25 0.240594 0.292649 2.00000000 :BAN00026: 26 0.241420 0.324374 2.00000000 :BAN00027: 27 0.266533 0.330667 2.00000000 :BAN00028: 28 0.274964 0.373598 1.96426163 :BAN00029: 29 0.316652 0.401588 1.88463910 :BAN00030: 30 0.317638 0.414690 1.81774317 :BAN00031: 31 0.348395 0.472382 0.21510720 :BAN00032: 32 0.348953 0.485618 0.11824890 :BAN00033: 33 0.422554 0.591922 0.00000000 :BAN00034: 34 0.422657 0.591922 0.00000000 :BAN00035: 35 0.678795 0.857624 0.00000000 :BAN00036: 36 0.680121 0.877448 0.00000000 :BAN00037: 37 0.699944 0.914996 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86734 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1919 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2056 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.314513 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.533892 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034340240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417989940 Ry :2S 001: 2S -59.342209234 Ry :2PP001: 2P* -51.044348562 Ry :2P 001: 2P -50.126933328 Ry :3S 001: 3S -6.014249981 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.411 0.000 0.000 -852.411 :1S 002: 1S -2322.268514145 Ry :2S 002: 2S -355.324765578 Ry :2PP002: 2P* -332.849911151 Ry :2P 002: 2P -312.674971614 Ry :3S 002: 3S -70.069023601 Ry :3PP002: 3P* -60.831164336 Ry :3P 002: 3P -57.070856452 Ry :3DD002: 3D* -40.782722965 Ry :3D 002: 3D -39.996440566 Ry :4S 002: 4S -11.268429901 Ry :4PP002: 4P* -8.094667426 Ry :4P 002: 4P -7.381229218 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842184 0.000000 14883.087913 14888.930096 :RTO002: 2 114.732709 0.000000 226135.406518 226250.139227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3959952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4033208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000734 :DIS : CHARGE DISTANCE ( 0.0010170 for atom 1 spin 1) 0.0005452 :BIG check (qbig,qrms,qtot) 0.339D-03 0.510D-03 0.545D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37581 DISTAN 0.0000505 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001912 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.513D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 1.0165 Expected 0.0798 Next 0.0770 All 1.0189 :INFO : Bounds 0.487D-01 0.200D+00 0.130D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 5.126 RED 1.016 PRED 0.080 NEXT 0.077 :INFO : DMIXM and Projections 0.487D-01 0.770D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.784D-04 ANGLE= 61.5 DEGREES :DIRB : |BROYD|= 0.554D-04 |PRATT|= 0.557D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4033162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.981 0.000 0.000 -48.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.981000000 partial forces ------- FeTe.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30283 *10**21 V / m**2 V20 TOT/SRF= -0.26226 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 0.15141 0.00000 0.00000 0.15141 0.00000 0.00000 0.00000 0.15141 0.00000 0.00000 0.15141 0.00000 0.00000 0.00000 -0.30283 0.00000 0.00000 -0.30283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.47185 *10**21 V / m**2 V20 TOT/SRF= -7.33683 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 4.23592 0.00000 0.00000 4.23592 0.00000 0.00000 0.00000 4.23592 0.00000 0.00000 4.23592 0.00000 0.00000 0.00000 -8.47185 0.00000 0.00000 -8.47185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.485 0.000 0.000 803.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386660E-03 :DEN : DENSITY INTEGRALS = -12809.137500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22133 -0.48792 -0.73342 v5,v5c,v5x 0.12940 0.64086 -0.51146 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01079 0.71218 -0.70140 v5,v5c,v5x 0.01079 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259967 -3.5259967 -3.5187542 -3.5187542 -3.5175306 :EIG00006: -3.5159267 -2.2579936 -2.2579686 -2.2567602 -2.2566712 :EIG00011: -2.2565070 -2.2565070 -2.2562632 -2.2562632 -2.2551571 :EIG00016: -2.2551151 -0.4892302 -0.3862606 0.0061856 0.1535397 :EIG00021: 0.1889067 0.1889067 0.2068695 0.2773052 0.2773052 :EIG00026: 0.2872890 0.3189896 0.3735900 0.3907442 0.3907442 :EIG00031: 0.4173338 0.4577811 0.5919224 0.5919224 0.6902464 :EIG00036: 0.7938923 0.7971491 0.8610558 0.8610558 0.8680043 :EIG00041: 1.1337264 1.1477100 1.1561370 1.3371684 1.3371684 :EIG00046: 1.3713582 1.4052636 1.4334846 1.4334846 1.4611395 :EIG00051: 1.5466341 1.5466341 1.6407860 1.6982746 1.7049908 :EIG00056: 1.7049908 1.7079085 1.7303015 1.7628901 1.8656592 :EIG00061: 1.9275453 1.9275453 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156223 0.211148 2.00000000 :BAN00023: 23 0.182012 0.225397 2.00000000 :BAN00024: 24 0.210049 0.292650 2.00000000 :BAN00025: 25 0.240595 0.292650 2.00000000 :BAN00026: 26 0.241421 0.324375 2.00000000 :BAN00027: 27 0.266534 0.330668 2.00000000 :BAN00028: 28 0.274965 0.373599 1.96426253 :BAN00029: 29 0.316654 0.401588 1.88463617 :BAN00030: 30 0.317639 0.414690 1.81774275 :BAN00031: 31 0.348397 0.472383 0.21510857 :BAN00032: 32 0.348954 0.485619 0.11824998 :BAN00033: 33 0.422555 0.591922 0.00000000 :BAN00034: 34 0.422658 0.591922 0.00000000 :BAN00035: 35 0.678796 0.857624 0.00000000 :BAN00036: 36 0.680122 0.877448 0.00000000 :BAN00037: 37 0.699945 0.914996 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86734 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46406 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1919 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2056 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.314518 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: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.533817 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034299535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417991423 Ry :2S 001: 2S -59.342209011 Ry :2PP001: 2P* -51.044348548 Ry :2P 001: 2P -50.126933296 Ry :3S 001: 3S -6.014248639 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.449 0.000 0.000 -852.449 :1S 002: 1S -2322.268514580 Ry :2S 002: 2S -355.324765809 Ry :2PP002: 2P* -332.849911426 Ry :2P 002: 2P -312.674971876 Ry :3S 002: 3S -70.069023484 Ry :3PP002: 3P* -60.831164232 Ry :3P 002: 3P -57.070856337 Ry :3DD002: 3D* -40.782722886 Ry :3D 002: 3D -39.996440483 Ry :4S 002: 4S -11.268429607 Ry :4PP002: 4P* -8.094667133 Ry :4P 002: 4P -7.381228923 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842181 0.000000 14883.087943 14888.930124 :RTO002: 2 114.732707 0.000000 226135.406541 226250.139247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4033162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2737962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0010101 for atom 1 spin 1) 0.0005411 :BIG check (qbig,qrms,qtot) 0.337D-03 0.506D-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 7.37582 DISTAN 0.0000502 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001899 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.9934 Expected 0.0770 Next 0.0628 All 0.9932 :INFO : Bounds 0.490D-01 0.200D+00 0.159D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 5.081 RED 0.993 PRED 0.077 NEXT 0.063 :INFO : DMIXM and Projections 0.490D-01 0.628D-01 :DIRP : |BROYD|= 0.289D-03 |PRATT|= 0.777D-04 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.810D-03 |PRATT|= 0.557D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4032293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.964 0.000 0.000 -48.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.964000000 partial forces ------- FeTe.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40856E+00 :EFG001: EFG = -0.29901 *10**21 V / m**2 V20 TOT/SRF= -0.25895 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 0.14951 0.00000 0.00000 0.14951 0.00000 0.00000 0.00000 0.14951 0.00000 0.00000 0.14951 0.00000 0.00000 0.00000 -0.29901 0.00000 0.00000 -0.29901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10642E+00 :EFG002: EFG = -8.47410 *10**21 V / m**2 V20 TOT/SRF= -7.33878 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 4.23705 0.00000 0.00000 4.23705 0.00000 0.00000 0.00000 4.23705 0.00000 0.00000 4.23705 0.00000 0.00000 0.00000 -8.47410 0.00000 0.00000 -8.47410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.077 0.000 0.000 804.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440634E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386110E-03 :DEN : DENSITY INTEGRALS = -12809.138283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48790 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22132 -0.48790 -0.73342 v5,v5c,v5x 0.12941 0.64087 -0.51146 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01078 0.71219 -0.70140 v5,v5c,v5x 0.01078 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259744 -3.5259744 -3.5187317 -3.5187317 -3.5175175 :EIG00006: -3.5159135 -2.2579868 -2.2579618 -2.2567533 -2.2566643 :EIG00011: -2.2564986 -2.2564986 -2.2562548 -2.2562548 -2.2551482 :EIG00016: -2.2551063 -0.4892262 -0.3862564 0.0061924 0.1535536 :EIG00021: 0.1889169 0.1889169 0.2068889 0.2773136 0.2773136 :EIG00026: 0.2872993 0.3189998 0.3736110 0.3907538 0.3907538 :EIG00031: 0.4173570 0.4577885 0.5919293 0.5919293 0.6902501 :EIG00036: 0.7938995 0.7971523 0.8610616 0.8610616 0.8680032 :EIG00041: 1.1337309 1.1477130 1.1561409 1.3371704 1.3371704 :EIG00046: 1.3713627 1.4052653 1.4334870 1.4334870 1.4611394 :EIG00051: 1.5466408 1.5466408 1.6407909 1.6982771 1.7049922 :EIG00056: 1.7049922 1.7079114 1.7303087 1.7628960 1.8656638 :EIG00061: 1.9275482 1.9275482 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156232 0.211159 2.00000000 :BAN00023: 23 0.182018 0.225402 2.00000000 :BAN00024: 24 0.210057 0.292661 2.00000000 :BAN00025: 25 0.240599 0.292661 2.00000000 :BAN00026: 26 0.241435 0.324387 2.00000000 :BAN00027: 27 0.266548 0.330678 2.00000000 :BAN00028: 28 0.274977 0.373620 1.96427901 :BAN00029: 29 0.316669 0.401597 1.88456276 :BAN00030: 30 0.317656 0.414698 1.81774070 :BAN00031: 31 0.348412 0.472392 0.21515000 :BAN00032: 32 0.348970 0.485628 0.11826753 :BAN00033: 33 0.422570 0.591929 0.00000000 :BAN00034: 34 0.422672 0.591929 0.00000000 :BAN00035: 35 0.678802 0.857630 0.00000000 :BAN00036: 36 0.680127 0.877455 0.00000000 :BAN00037: 37 0.699952 0.915002 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86736 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1918 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.316743 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7558 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.532324 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.033627788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417992922 Ry :2S 001: 2S -59.342194731 Ry :2PP001: 2P* -51.044336152 Ry :2P 001: 2P -50.126920731 Ry :3S 001: 3S -6.014228669 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.856 0.000 0.000 -852.856 :1S 002: 1S -2322.268529559 Ry :2S 002: 2S -355.324775997 Ry :2PP002: 2P* -332.849922700 Ry :2P 002: 2P -312.674982833 Ry :3S 002: 3S -70.069023847 Ry :3PP002: 3P* -60.831164999 Ry :3P 002: 3P -57.070856726 Ry :3DD002: 3D* -40.782724445 Ry :3D 002: 3D -39.996441902 Ry :4S 002: 4S -11.268422390 Ry :4PP002: 4P* -8.094659734 Ry :4P 002: 4P -7.381221334 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842180 0.000000 14883.088026 14888.930205 :RTO002: 2 114.732430 0.000000 226135.407646 226250.140076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3961136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4032293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0009104 for atom 1 spin 1) 0.0004852 :BIG check (qbig,qrms,qtot) 0.303D-03 0.456D-03 0.485D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37595 DISTAN 0.0000440 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001697 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.8851 Expected 0.0628 Next 0.0704 All 0.8936 :INFO : Bounds 0.548D-01 0.200D+00 0.142D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 5.038 RED 0.885 PRED 0.063 NEXT 0.070 :INFO : DMIXM and Projections 0.548D-01 0.704D-01 :DIRP : |BROYD|= 0.205D-04 |PRATT|= 0.756D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.786D-04 |PRATT|= 0.557D-03 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4032228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258533 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE241:241. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29912 *10**21 V / m**2 V20 TOT/SRF= -0.25905 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 0.14956 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 = 0.10642E+00 :EFG002: EFG = -8.47419 *10**21 V / m**2 V20 TOT/SRF= -7.33887 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 4.23710 0.00000 0.00000 4.23710 0.00000 0.00000 0.00000 4.23710 0.00000 0.00000 4.23710 0.00000 0.00000 0.00000 -8.47419 0.00000 0.00000 -8.47419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.148 0.000 0.000 804.148 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386079E-03 :DEN : DENSITY INTEGRALS = -12809.138491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48790 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22132 -0.48790 -0.73342 v5,v5c,v5x 0.12941 0.64087 -0.51146 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01078 0.71219 -0.70140 v5,v5c,v5x 0.01078 0.71219 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5259736 -3.5259736 -3.5187309 -3.5187309 -3.5175160 :EIG00006: -3.5159120 -2.2579853 -2.2579603 -2.2567517 -2.2566627 :EIG00011: -2.2564971 -2.2564971 -2.2562533 -2.2562533 -2.2551467 :EIG00016: -2.2551048 -0.4892258 -0.3862559 0.0061926 0.1535536 :EIG00021: 0.1889174 0.1889174 0.2068891 0.2773142 0.2773142 :EIG00026: 0.2873001 0.3190006 0.3736113 0.3907544 0.3907544 :EIG00031: 0.4173575 0.4577892 0.5919302 0.5919302 0.6902501 :EIG00036: 0.7938996 0.7971528 0.8610616 0.8610616 0.8680034 :EIG00041: 1.1337313 1.1477132 1.1561414 1.3371702 1.3371702 :EIG00046: 1.3713634 1.4052658 1.4334876 1.4334876 1.4611394 :EIG00051: 1.5466414 1.5466414 1.6407912 1.6982777 1.7049924 :EIG00056: 1.7049924 1.7079113 1.7303092 1.7628959 1.8656639 :EIG00061: 1.9275484 1.9275484 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156233 0.211160 2.00000000 :BAN00023: 23 0.182019 0.225402 2.00000000 :BAN00024: 24 0.210057 0.292661 2.00000000 :BAN00025: 25 0.240600 0.292661 2.00000000 :BAN00026: 26 0.241436 0.324388 2.00000000 :BAN00027: 27 0.266548 0.330678 2.00000000 :BAN00028: 28 0.274977 0.373621 1.96427877 :BAN00029: 29 0.316670 0.401598 1.88456526 :BAN00030: 30 0.317656 0.414699 1.81774056 :BAN00031: 31 0.348413 0.472393 0.21514742 :BAN00032: 32 0.348970 0.485629 0.11826799 :BAN00033: 33 0.422570 0.591930 0.00000000 :BAN00034: 34 0.422673 0.591930 0.00000000 :BAN00035: 35 0.678802 0.857631 0.00000000 :BAN00036: 36 0.680128 0.877455 0.00000000 :BAN00037: 37 0.699953 0.915002 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86736 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46407 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2650 0.0328 2.1653 4.3532 0.0000 1.3547 1.1918 1.3022 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: 0.0798 -0.4411 6.0620 -3.4847 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4565 0.1828 6.2055 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.316550 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7557 9.9765 0.0152 0.6055 1.1503 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1506 1.7413 0.1782 0.0542 0.2615 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.532302 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.033572312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417992474 Ry :2S 001: 2S -59.342193265 Ry :2PP001: 2P* -51.044334797 Ry :2P 001: 2P -50.126919366 Ry :3S 001: 3S -6.014227567 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.905 0.000 0.000 -852.905 :1S 002: 1S -2322.268527900 Ry :2S 002: 2S -355.324774316 Ry :2PP002: 2P* -332.849921030 Ry :2P 002: 2P -312.674981159 Ry :3S 002: 3S -70.069022063 Ry :3PP002: 3P* -60.831163218 Ry :3P 002: 3P -57.070854945 Ry :3DD002: 3D* -40.782722673 Ry :3D 002: 3D -39.996440130 Ry :4S 002: 4S -11.268420731 Ry :4PP002: 4P* -8.094658091 Ry :4P 002: 4P -7.381219704 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842190 0.000000 14883.088015 14888.930205 :RTO002: 2 114.732393 0.000000 226135.407648 226250.140041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3961179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4032228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245733 :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 = 0.0000611 :DIS : CHARGE DISTANCE ( 0.0009023 for atom 1 spin 1) 0.0004817 :BIG check (qbig,qrms,qtot) 0.301D-03 0.452D-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 7.37595 DISTAN 0.0000432 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001681 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.9870 Expected 0.0704 Next 0.1040 All 0.9900 :INFO : Bounds 0.554D-01 0.200D+00 0.962D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 5.918 RED 0.987 PRED 0.070 NEXT 0.104 :INFO : DMIXM and Projections 0.554D-01 0.104D+00 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.882D-04 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.489D-02 |PRATT|= 0.559D-03 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.757 0.000 0.000 -48.757 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.757 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.757000000 partial forces ------- FeTe.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29980 *10**21 V / m**2 V20 TOT/SRF= -0.25964 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 0.14990 0.00000 0.00000 0.14990 0.00000 0.00000 0.00000 0.14990 0.00000 0.00000 0.14990 0.00000 0.00000 0.00000 -0.29980 0.00000 0.00000 -0.29980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10645E+00 :EFG002: EFG = -8.48294 *10**21 V / m**2 V20 TOT/SRF= -7.34644 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 4.24147 0.00000 0.00000 4.24147 0.00000 0.00000 0.00000 4.24147 0.00000 0.00000 4.24147 0.00000 0.00000 0.00000 -8.48294 0.00000 0.00000 -8.48294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.781 0.000 0.000 807.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384555E-03 :DEN : DENSITY INTEGRALS = -12809.151000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48791 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22130 -0.48791 -0.73339 v5,v5c,v5x 0.12945 0.64089 -0.51145 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258319 -3.5258319 -3.5185879 -3.5185879 -3.5173607 :EIG00006: -3.5157563 -2.2579222 -2.2578973 -2.2566882 -2.2565992 :EIG00011: -2.2564320 -2.2564320 -2.2561882 -2.2561882 -2.2550815 :EIG00016: -2.2550396 -0.4892044 -0.3862308 0.0062198 0.1536167 :EIG00021: 0.1889981 0.1889981 0.2069865 0.2773778 0.2773778 :EIG00026: 0.2874011 0.3191090 0.3737287 0.3908355 0.3908355 :EIG00031: 0.4174873 0.4578310 0.5919942 0.5919942 0.6902633 :EIG00036: 0.7939329 0.7971933 0.8610806 0.8610806 0.8680187 :EIG00041: 1.1337603 1.1477313 1.1561752 1.3371771 1.3371771 :EIG00046: 1.3713924 1.4052898 1.4335122 1.4335122 1.4611443 :EIG00051: 1.5466789 1.5466789 1.6408013 1.6983074 1.7050052 :EIG00056: 1.7050052 1.7079260 1.7303527 1.7628993 1.8656788 :EIG00061: 1.9275731 1.9275731 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156272 0.211223 2.00000000 :BAN00023: 23 0.182070 0.225434 2.00000000 :BAN00024: 24 0.210114 0.292742 2.00000000 :BAN00025: 25 0.240632 0.292742 2.00000000 :BAN00026: 26 0.241532 0.324502 2.00000000 :BAN00027: 27 0.266628 0.330765 2.00000000 :BAN00028: 28 0.275065 0.373738 1.96435954 :BAN00029: 29 0.316780 0.401670 1.88437082 :BAN00030: 30 0.317766 0.414761 1.81770325 :BAN00031: 31 0.348541 0.472468 0.21518534 :BAN00032: 32 0.349099 0.485699 0.11838104 :BAN00033: 33 0.422684 0.591994 0.00000000 :BAN00034: 34 0.422786 0.591994 0.00000000 :BAN00035: 35 0.678844 0.857668 0.00000000 :BAN00036: 36 0.680170 0.877490 0.00000000 :BAN00037: 37 0.699998 0.915030 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4495 6.5185 6.2643 0.0328 2.1653 4.3533 0.0000 1.3546 1.1918 1.3021 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3697 0.1294 0.4566 0.1829 6.2048 0.3033 0.0265 0.2256 :VZZ001: EFG INSIDE SPHERE 1 = -0.310709 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7559 9.9765 0.0152 0.6055 1.1504 0.0000 1.9958 1.9935 1.9943 3.9928 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1262 0.1507 1.7414 0.1782 0.0542 0.2616 0.0150 0.2942 :VZZ002: EFG INSIDE SPHERE 2 = -8.526428 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.028640180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4136626689 = 26.1056820096 sum_i Sigma_oo(i)*n(i)/2= 81.4868561485 *n/2= 81.4114667985 :EORB -0.734663720928 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417916345 Ry :2S 001: 2S -59.342028881 Ry :2PP001: 2P* -51.044180324 Ry :2P 001: 2P -50.126764031 Ry :3S 001: 3S -6.014073300 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.402 0.000 0.000 -855.402 :1S 002: 1S -2322.268488207 Ry :2S 002: 2S -355.324726956 Ry :2PP002: 2P* -332.849875649 Ry :2P 002: 2P -312.674935214 Ry :3S 002: 3S -70.068957253 Ry :3PP002: 3P* -60.831099069 Ry :3P 002: 3P -57.070790279 Ry :3DD002: 3D* -40.782659940 Ry :3D 002: 3D -39.996377180 Ry :4S 002: 4S -11.268352486 Ry :4PP002: 4P* -8.094590322 Ry :4P 002: 4P -7.381152213 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842387 0.000000 14883.087678 14888.930065 :RTO002: 2 114.730923 0.000000 226135.409176 226250.140099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3969274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0000454 for atom 1 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.151D-04 0.248D-04 0.327D-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 7.37635 DISTAN 0.0000176 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000111 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.2917 Expected 0.1040 Next 0.9226 All 0.0837 :INFO : Bounds 0.111D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 0.292 PRED 0.104 NEXT 0.923 :INFO : DMIXM and Projections 0.108D+00 0.923D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.570D-04 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.911D-04 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.621 0.000 0.000 -47.621 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.621 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.621000000 partial forces ------- FeTe.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30136 *10**21 V / m**2 V20 TOT/SRF= -0.26099 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 0.15068 0.00000 0.00000 0.15068 0.00000 0.00000 0.00000 0.15068 0.00000 0.00000 0.15068 0.00000 0.00000 0.00000 -0.30136 0.00000 0.00000 -0.30136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48245 *10**21 V / m**2 V20 TOT/SRF= -7.34601 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 4.24122 0.00000 0.00000 4.24122 0.00000 0.00000 0.00000 4.24122 0.00000 0.00000 4.24122 0.00000 0.00000 0.00000 -8.48245 0.00000 0.00000 -8.48245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.937 0.000 0.000 806.937 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384812E-03 :DEN : DENSITY INTEGRALS = -12809.151548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48791 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22130 -0.48791 -0.73339 v5,v5c,v5x 0.12944 0.64089 -0.51145 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258304 -3.5258304 -3.5185864 -3.5185864 -3.5173545 :EIG00006: -3.5157502 -2.2579233 -2.2578984 -2.2566894 -2.2566003 :EIG00011: -2.2564338 -2.2564338 -2.2561900 -2.2561900 -2.2550836 :EIG00016: -2.2550417 -0.4892051 -0.3862314 0.0062177 0.1536163 :EIG00021: 0.1890007 0.1890007 0.2069867 0.2773791 0.2773791 :EIG00026: 0.2874042 0.3191135 0.3737294 0.3908375 0.3908375 :EIG00031: 0.4174877 0.4578273 0.5919945 0.5919945 0.6902627 :EIG00036: 0.7939319 0.7971946 0.8610790 0.8610790 0.8680206 :EIG00041: 1.1337586 1.1477300 1.1561747 1.3371778 1.3371778 :EIG00046: 1.3713900 1.4052896 1.4335113 1.4335113 1.4611457 :EIG00051: 1.5466766 1.5466766 1.6407951 1.6983068 1.7050045 :EIG00056: 1.7050045 1.7079264 1.7303517 1.7628940 1.8656768 :EIG00061: 1.9275736 1.9275736 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156270 0.211221 2.00000000 :BAN00023: 23 0.182071 0.225435 2.00000000 :BAN00024: 24 0.210113 0.292744 2.00000000 :BAN00025: 25 0.240631 0.292744 2.00000000 :BAN00026: 26 0.241534 0.324506 2.00000000 :BAN00027: 27 0.266629 0.330767 2.00000000 :BAN00028: 28 0.275068 0.373739 1.96436264 :BAN00029: 29 0.316782 0.401672 1.88438447 :BAN00030: 30 0.317768 0.414763 1.81770156 :BAN00031: 31 0.348545 0.472469 0.21517899 :BAN00032: 32 0.349102 0.485699 0.11838486 :BAN00033: 33 0.422686 0.591994 0.00000000 :BAN00034: 34 0.422788 0.591994 0.00000000 :BAN00035: 35 0.678843 0.857666 0.00000000 :BAN00036: 36 0.680169 0.877488 0.00000000 :BAN00037: 37 0.699997 0.915029 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2593 0.0328 2.1655 4.3534 0.0000 1.3523 1.1940 1.2991 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: 0.0799 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1999 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.258056 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7432 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.460329 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024450856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417905122 Ry :2S 001: 2S -59.342022809 Ry :2PP001: 2P* -51.044173649 Ry :2P 001: 2P -50.126757412 Ry :3S 001: 3S -6.014070182 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.775 0.000 0.000 -854.775 :1S 002: 1S -2322.268473867 Ry :2S 002: 2S -355.324716431 Ry :2PP002: 2P* -332.849864314 Ry :2P 002: 2P -312.674924117 Ry :3S 002: 3S -70.068953470 Ry :3PP002: 3P* -60.831095009 Ry :3P 002: 3P -57.070786472 Ry :3DD002: 3D* -40.782655370 Ry :3D 002: 3D -39.996372705 Ry :4S 002: 4S -11.268353554 Ry :4PP002: 4P* -8.094591510 Ry :4P 002: 4P -7.381153525 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845802 0.000000 14883.087629 14888.933431 :RTO002: 2 114.740364 0.000000 226135.408463 226250.148826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017070 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017771 :DIS : CHARGE DISTANCE ( 0.0032061 for atom 1 spin 1) 0.0024916 :BIG check (qbig,qrms,qtot) 0.107D-02 0.183D-02 0.249D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002072 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005830 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 38.1698 Expected 0.9226 Next 0.0229 All 41.8635 :INFO : Bounds 0.542D-01 0.200D+00 0.437D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.765 RED 38.170 PRED 0.923 NEXT 0.023 :INFO : DMIXM and Projections 0.542D-01 0.229D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.333D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.190D-02 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.838 0.000 0.000 -47.838 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 -47.838 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 -47.838000000 partial forces ------- FeTe.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30005 *10**21 V / m**2 V20 TOT/SRF= -0.25985 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 0.15002 0.00000 0.00000 0.15002 0.00000 0.00000 0.00000 0.15002 0.00000 0.00000 0.15002 0.00000 0.00000 0.00000 -0.30005 0.00000 0.00000 -0.30005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48211 *10**21 V / m**2 V20 TOT/SRF= -7.34572 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 4.24105 0.00000 0.00000 4.24105 0.00000 0.00000 0.00000 4.24105 0.00000 0.00000 4.24105 0.00000 0.00000 0.00000 -8.48211 0.00000 0.00000 -8.48211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.231 0.000 0.000 807.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384679E-03 :DEN : DENSITY INTEGRALS = -12809.150658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48791 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22130 -0.48791 -0.73339 v5,v5c,v5x 0.12944 0.64089 -0.51145 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258392 -3.5258392 -3.5185953 -3.5185953 -3.5173674 :EIG00006: -3.5157631 -2.2579244 -2.2578995 -2.2566905 -2.2566014 :EIG00011: -2.2564346 -2.2564346 -2.2561909 -2.2561909 -2.2550843 :EIG00016: -2.2550424 -0.4892053 -0.3862317 0.0062177 0.1536129 :EIG00021: 0.1889945 0.1889945 0.2069810 0.2773749 0.2773749 :EIG00026: 0.2873964 0.3191043 0.3737223 0.3908317 0.3908317 :EIG00031: 0.4174803 0.4578280 0.5919913 0.5919913 0.6902627 :EIG00036: 0.7939310 0.7971916 0.8610790 0.8610790 0.8680187 :EIG00041: 1.1337584 1.1477299 1.1561733 1.3371767 1.3371767 :EIG00046: 1.3713903 1.4052887 1.4335110 1.4335110 1.4611445 :EIG00051: 1.5466765 1.5466765 1.6407997 1.6983059 1.7050045 :EIG00056: 1.7050045 1.7079254 1.7303503 1.7628981 1.8656774 :EIG00061: 1.9275717 1.9275717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156269 0.211219 2.00000000 :BAN00023: 23 0.182068 0.225433 2.00000000 :BAN00024: 24 0.210111 0.292738 2.00000000 :BAN00025: 25 0.240630 0.292738 2.00000000 :BAN00026: 26 0.241528 0.324497 2.00000000 :BAN00027: 27 0.266624 0.330761 2.00000000 :BAN00028: 28 0.275061 0.373732 1.96435542 :BAN00029: 29 0.316774 0.401666 1.88438507 :BAN00030: 30 0.317760 0.414758 1.81770446 :BAN00031: 31 0.348535 0.472464 0.21517953 :BAN00032: 32 0.349093 0.485695 0.11837552 :BAN00033: 33 0.422678 0.591991 0.00000000 :BAN00034: 34 0.422781 0.591991 0.00000000 :BAN00035: 35 0.678841 0.857665 0.00000000 :BAN00036: 36 0.680167 0.877488 0.00000000 :BAN00037: 37 0.699995 0.915028 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2594 0.0328 2.1655 4.3534 0.0000 1.3524 1.1940 1.2991 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: 0.0799 -0.4411 6.0620 -3.4846 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1999 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.259313 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7432 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.460446 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024707103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417916579 Ry :2S 001: 2S -59.342035708 Ry :2PP001: 2P* -51.044186390 Ry :2P 001: 2P -50.126770164 Ry :3S 001: 3S -6.014080775 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.993 0.000 0.000 -854.993 :1S 002: 1S -2322.268483641 Ry :2S 002: 2S -355.324724218 Ry :2PP002: 2P* -332.849872510 Ry :2P 002: 2P -312.674932192 Ry :3S 002: 3S -70.068957843 Ry :3PP002: 3P* -60.831099525 Ry :3P 002: 3P -57.070790851 Ry :3DD002: 3D* -40.782660143 Ry :3D 002: 3D -39.996377428 Ry :4S 002: 4S -11.268354947 Ry :4PP002: 4P* -8.094592807 Ry :4P 002: 4P -7.381154733 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845814 0.000000 14883.087684 14888.933497 :RTO002: 2 114.740376 0.000000 226135.408821 226250.149196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017595 :DIS : CHARGE DISTANCE ( 0.0031511 for atom 1 spin 1) 0.0024553 :BIG check (qbig,qrms,qtot) 0.105D-02 0.180D-02 0.246D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002050 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005730 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.9861 Expected 0.0229 Next 0.0202 All 0.9831 :INFO : Bounds 0.551D-01 0.200D+00 0.495D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.709 RED 0.986 PRED 0.023 NEXT 0.020 :INFO : DMIXM and Projections 0.551D-01 0.202D-01 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.331D-03 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.190D-02 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.762 0.000 0.000 -47.762 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.762 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.762000000 partial forces ------- FeTe.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30194 *10**21 V / m**2 V20 TOT/SRF= -0.26149 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 0.15097 0.00000 0.00000 0.15097 0.00000 0.00000 0.00000 0.15097 0.00000 0.00000 0.15097 0.00000 0.00000 0.00000 -0.30194 0.00000 0.00000 -0.30194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48230 *10**21 V / m**2 V20 TOT/SRF= -7.34589 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 4.24115 0.00000 0.00000 4.24115 0.00000 0.00000 0.00000 4.24115 0.00000 0.00000 4.24115 0.00000 0.00000 0.00000 -8.48230 0.00000 0.00000 -8.48230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.425 0.000 0.000 806.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385011E-03 :DEN : DENSITY INTEGRALS = -12809.151247 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48791 0.64088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22130 -0.48791 -0.73339 v5,v5c,v5x 0.12944 0.64088 -0.51144 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258328 -3.5258328 -3.5185888 -3.5185888 -3.5173558 :EIG00006: -3.5157515 -2.2579276 -2.2579026 -2.2566937 -2.2566047 :EIG00011: -2.2564382 -2.2564382 -2.2561944 -2.2561944 -2.2550881 :EIG00016: -2.2550462 -0.4892065 -0.3862330 0.0062161 0.1536153 :EIG00021: 0.1890001 0.1890001 0.2069855 0.2773780 0.2773780 :EIG00026: 0.2874030 0.3191130 0.3737277 0.3908364 0.3908364 :EIG00031: 0.4174854 0.4578237 0.5919922 0.5919922 0.6902619 :EIG00036: 0.7939303 0.7971939 0.8610780 0.8610780 0.8680208 :EIG00041: 1.1337566 1.1477288 1.1561734 1.3371785 1.3371785 :EIG00046: 1.3713877 1.4052884 1.4335097 1.4335097 1.4611463 :EIG00051: 1.5466740 1.5466740 1.6407904 1.6983051 1.7050034 :EIG00056: 1.7050034 1.7079262 1.7303499 1.7628903 1.8656754 :EIG00061: 1.9275735 1.9275735 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156268 0.211219 2.00000000 :BAN00023: 23 0.182071 0.225434 2.00000000 :BAN00024: 24 0.210111 0.292743 2.00000000 :BAN00025: 25 0.240630 0.292743 2.00000000 :BAN00026: 26 0.241533 0.324505 2.00000000 :BAN00027: 27 0.266629 0.330765 2.00000000 :BAN00028: 28 0.275067 0.373737 1.96436244 :BAN00029: 29 0.316781 0.401671 1.88438262 :BAN00030: 30 0.317767 0.414762 1.81769717 :BAN00031: 31 0.348544 0.472467 0.21517539 :BAN00032: 32 0.349101 0.485697 0.11838238 :BAN00033: 33 0.422684 0.591992 0.00000000 :BAN00034: 34 0.422786 0.591992 0.00000000 :BAN00035: 35 0.678841 0.857663 0.00000000 :BAN00036: 36 0.680166 0.877486 0.00000000 :BAN00037: 37 0.699996 0.915028 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2593 0.0328 2.1655 4.3534 0.0000 1.3523 1.1940 1.2991 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: 0.0798 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1999 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.257784 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7432 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.460564 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024595978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417902455 Ry :2S 001: 2S -59.342024934 Ry :2PP001: 2P* -51.044175255 Ry :2P 001: 2P -50.126759064 Ry :3S 001: 3S -6.014072381 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.410 0.000 0.000 -854.410 :1S 002: 1S -2322.268471280 Ry :2S 002: 2S -355.324715675 Ry :2PP002: 2P* -332.849863158 Ry :2P 002: 2P -312.674923079 Ry :3S 002: 3S -70.068956016 Ry :3PP002: 3P* -60.831097422 Ry :3P 002: 3P -57.070789002 Ry :3DD002: 3D* -40.782657534 Ry :3D 002: 3D -39.996374913 Ry :4S 002: 4S -11.268357974 Ry :4PP002: 4P* -8.094595940 Ry :4P 002: 4P -7.381157979 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845772 0.000000 14883.087628 14888.933400 :RTO002: 2 114.740460 0.000000 226135.408165 226250.148625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017901 :DIS : CHARGE DISTANCE ( 0.0032004 for atom 1 spin 1) 0.0024953 :BIG check (qbig,qrms,qtot) 0.107D-02 0.183D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002095 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005817 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0186 Expected 0.0202 Next 0.0219 All 1.0154 :INFO : Bounds 0.543D-01 0.200D+00 0.458D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 1.019 PRED 0.020 NEXT 0.022 :INFO : DMIXM and Projections 0.543D-01 0.219D-01 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.329D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.190D-02 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4028088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.985 0.000 0.000 -47.985 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.985 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.985000000 partial forces ------- FeTe.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30310 *10**21 V / m**2 V20 TOT/SRF= -0.26249 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 0.15155 0.00000 0.00000 0.15155 0.00000 0.00000 0.00000 0.15155 0.00000 0.00000 0.15155 0.00000 0.00000 0.00000 -0.30310 0.00000 0.00000 -0.30310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48100 *10**21 V / m**2 V20 TOT/SRF= -7.34476 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 4.24050 0.00000 0.00000 4.24050 0.00000 0.00000 0.00000 4.24050 0.00000 0.00000 4.24050 0.00000 0.00000 0.00000 -8.48100 0.00000 0.00000 -8.48100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.911 0.000 0.000 806.911 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384932E-03 :DEN : DENSITY INTEGRALS = -12809.151418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48792 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22131 -0.48792 -0.73338 v5,v5c,v5x 0.12944 0.64089 -0.51145 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258410 -3.5258410 -3.5185970 -3.5185970 -3.5173608 :EIG00006: -3.5157565 -2.2579236 -2.2578986 -2.2566897 -2.2566006 :EIG00011: -2.2564349 -2.2564349 -2.2561912 -2.2561912 -2.2550850 :EIG00016: -2.2550431 -0.4892061 -0.3862323 0.0062151 0.1536094 :EIG00021: 0.1889957 0.1889957 0.2069770 0.2773755 0.2773755 :EIG00026: 0.2873994 0.3191083 0.3737192 0.3908330 0.3908330 :EIG00031: 0.4174765 0.4578259 0.5919925 0.5919925 0.6902618 :EIG00036: 0.7939297 0.7971933 0.8610765 0.8610765 0.8680214 :EIG00041: 1.1337581 1.1477292 1.1561733 1.3371765 1.3371765 :EIG00046: 1.3713889 1.4052896 1.4335112 1.4335112 1.4611455 :EIG00051: 1.5466750 1.5466750 1.6407975 1.6983068 1.7050048 :EIG00056: 1.7050048 1.7079254 1.7303490 1.7628950 1.8656757 :EIG00061: 1.9275719 1.9275719 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156266 0.211217 2.00000000 :BAN00023: 23 0.182069 0.225433 2.00000000 :BAN00024: 24 0.210110 0.292739 2.00000000 :BAN00025: 25 0.240630 0.292739 2.00000000 :BAN00026: 26 0.241527 0.324500 2.00000000 :BAN00027: 27 0.266622 0.330763 2.00000000 :BAN00028: 28 0.275062 0.373728 1.96435232 :BAN00029: 29 0.316775 0.401668 1.88441773 :BAN00030: 30 0.317759 0.414759 1.81770175 :BAN00031: 31 0.348537 0.472465 0.21515371 :BAN00032: 32 0.349095 0.485695 0.11837449 :BAN00033: 33 0.422679 0.591992 0.00000000 :BAN00034: 34 0.422781 0.591992 0.00000000 :BAN00035: 35 0.678842 0.857664 0.00000000 :BAN00036: 36 0.680167 0.877487 0.00000000 :BAN00037: 37 0.699994 0.915027 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270184 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2594 0.0328 2.1655 4.3534 0.0000 1.3523 1.1941 1.2991 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: 0.0799 -0.4411 6.0620 -3.4846 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1999 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.257023 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7432 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.461064 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024704758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417904839 Ry :2S 001: 2S -59.342028087 Ry :2PP001: 2P* -51.044178198 Ry :2P 001: 2P -50.126762025 Ry :3S 001: 3S -6.014079500 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.759 0.000 0.000 -854.759 :1S 002: 1S -2322.268466516 Ry :2S 002: 2S -355.324710458 Ry :2PP002: 2P* -332.849858014 Ry :2P 002: 2P -312.674917913 Ry :3S 002: 3S -70.068950752 Ry :3PP002: 3P* -60.831092155 Ry :3P 002: 3P -57.070783752 Ry :3DD002: 3D* -40.782652238 Ry :3D 002: 3D -39.996369621 Ry :4S 002: 4S -11.268353951 Ry :4PP002: 4P* -8.094592014 Ry :4P 002: 4P -7.381154129 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845826 0.000000 14883.087567 14888.933393 :RTO002: 2 114.740438 0.000000 226135.408011 226250.148449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2696660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4028088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017683 :DIS : CHARGE DISTANCE ( 0.0031579 for atom 1 spin 1) 0.0024631 :BIG check (qbig,qrms,qtot) 0.105D-02 0.181D-02 0.246D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002057 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005745 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9846 Expected 0.0219 Next 0.0188 All 0.9874 :INFO : Bounds 0.550D-01 0.200D+00 0.532D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.600 RED 0.985 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.550D-01 0.188D-01 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.324D-03 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.479D-03 |PRATT|= 0.190D-02 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270006 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE247:247. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30072 *10**21 V / m**2 V20 TOT/SRF= -0.26043 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 0.15036 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 = 0.10644E+00 :EFG002: EFG = -8.48371 *10**21 V / m**2 V20 TOT/SRF= -7.34711 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 4.24186 0.00000 0.00000 4.24186 0.00000 0.00000 0.00000 4.24186 0.00000 0.00000 4.24186 0.00000 0.00000 0.00000 -8.48371 0.00000 0.00000 -8.48371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.277 0.000 0.000 806.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385011E-03 :DEN : DENSITY INTEGRALS = -12809.151197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48790 0.64088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22129 -0.48790 -0.73339 v5,v5c,v5x 0.12943 0.64088 -0.51144 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258247 -3.5258247 -3.5185806 -3.5185806 -3.5173505 :EIG00006: -3.5157462 -2.2579293 -2.2579044 -2.2566955 -2.2566065 :EIG00011: -2.2564392 -2.2564392 -2.2561954 -2.2561954 -2.2550889 :EIG00016: -2.2550470 -0.4892063 -0.3862331 0.0062177 0.1536207 :EIG00021: 0.1890042 0.1890042 0.2069933 0.2773806 0.2773806 :EIG00026: 0.2874069 0.3191174 0.3737356 0.3908399 0.3908399 :EIG00031: 0.4174940 0.4578234 0.5919930 0.5919930 0.6902620 :EIG00036: 0.7939311 0.7971948 0.8610797 0.8610797 0.8680201 :EIG00041: 1.1337560 1.1477290 1.1561743 1.3371798 1.3371798 :EIG00046: 1.3713879 1.4052879 1.4335091 1.4335091 1.4611467 :EIG00051: 1.5466743 1.5466743 1.6407854 1.6983045 1.7050025 :EIG00056: 1.7050025 1.7079267 1.7303514 1.7628868 1.8656755 :EIG00061: 1.9275751 1.9275751 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156270 0.211221 2.00000000 :BAN00023: 23 0.182072 0.225435 2.00000000 :BAN00024: 24 0.210112 0.292746 2.00000000 :BAN00025: 25 0.240630 0.292746 2.00000000 :BAN00026: 26 0.241539 0.324510 2.00000000 :BAN00027: 27 0.266635 0.330768 2.00000000 :BAN00028: 28 0.275072 0.373745 1.96437079 :BAN00029: 29 0.316788 0.401674 1.88435302 :BAN00030: 30 0.317773 0.414765 1.81769339 :BAN00031: 31 0.348550 0.472469 0.21519316 :BAN00032: 32 0.349107 0.485699 0.11838963 :BAN00033: 33 0.422689 0.591993 0.00000000 :BAN00034: 34 0.422791 0.591993 0.00000000 :BAN00035: 35 0.678840 0.857664 0.00000000 :BAN00036: 36 0.680166 0.877487 0.00000000 :BAN00037: 37 0.699998 0.915029 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86747 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2593 0.0328 2.1655 4.3534 0.0000 1.3523 1.1940 1.2991 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: 0.0798 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1998 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.258438 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7433 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.459969 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024440271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417902409 Ry :2S 001: 2S -59.342021828 Ry :2PP001: 2P* -51.044172609 Ry :2P 001: 2P -50.126756377 Ry :3S 001: 3S -6.014065166 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.305 0.000 0.000 -854.305 :1S 002: 1S -2322.268476855 Ry :2S 002: 2S -355.324720842 Ry :2PP002: 2P* -332.849868439 Ry :2P 002: 2P -312.674928327 Ry :3S 002: 3S -70.068959717 Ry :3PP002: 3P* -60.831101187 Ry :3P 002: 3P -57.070792697 Ry :3DD002: 3D* -40.782661440 Ry :3D 002: 3D -39.996378795 Ry :4S 002: 4S -11.268359676 Ry :4PP002: 4P* -8.094597546 Ry :4P 002: 4P -7.381159505 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845737 0.000000 14883.087691 14888.933427 :RTO002: 2 114.740444 0.000000 226135.408449 226250.148893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018034 :DIS : CHARGE DISTANCE ( 0.0032414 for atom 1 spin 1) 0.0025224 :BIG check (qbig,qrms,qtot) 0.108D-02 0.185D-02 0.252D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002122 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005889 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 1.0285 Expected 0.0188 Next 0.0178 All 1.0253 :INFO : Bounds 0.536D-01 0.200D+00 0.562D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.546 RED 1.029 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.536D-01 0.178D-01 :DIRP : |BROYD|= 0.588D-04 |PRATT|= 0.322D-03 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.190D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.028 0.000 0.000 -48.028 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.028 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.028000000 partial forces ------- FeTe.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30117 *10**21 V / m**2 V20 TOT/SRF= -0.26082 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 0.15058 0.00000 0.00000 0.15058 0.00000 0.00000 0.00000 0.15058 0.00000 0.00000 0.15058 0.00000 0.00000 0.00000 -0.30117 0.00000 0.00000 -0.30117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48414 *10**21 V / m**2 V20 TOT/SRF= -7.34748 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 4.24207 0.00000 0.00000 4.24207 0.00000 0.00000 0.00000 4.24207 0.00000 0.00000 4.24207 0.00000 0.00000 0.00000 -8.48414 0.00000 0.00000 -8.48414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.370 0.000 0.000 806.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385079E-03 :DEN : DENSITY INTEGRALS = -12809.151222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48790 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22129 -0.48790 -0.73339 v5,v5c,v5x 0.12943 0.64087 -0.51144 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70139 v5,v5c,v5x 0.01078 0.71218 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258244 -3.5258244 -3.5185804 -3.5185804 -3.5173481 :EIG00006: -3.5157438 -2.2579297 -2.2579048 -2.2566960 -2.2566069 :EIG00011: -2.2564395 -2.2564395 -2.2561958 -2.2561958 -2.2550892 :EIG00016: -2.2550473 -0.4892068 -0.3862336 0.0062176 0.1536203 :EIG00021: 0.1890049 0.1890049 0.2069932 0.2773809 0.2773809 :EIG00026: 0.2874083 0.3191189 0.3737355 0.3908406 0.3908406 :EIG00031: 0.4174941 0.4578233 0.5919932 0.5919932 0.6902612 :EIG00036: 0.7939300 0.7971954 0.8610795 0.8610795 0.8680204 :EIG00041: 1.1337555 1.1477290 1.1561750 1.3371797 1.3371797 :EIG00046: 1.3713883 1.4052881 1.4335092 1.4335092 1.4611466 :EIG00051: 1.5466740 1.5466740 1.6407830 1.6983047 1.7050022 :EIG00056: 1.7050022 1.7079261 1.7303515 1.7628843 1.8656749 :EIG00061: 1.9275756 1.9275756 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156270 0.211221 2.00000000 :BAN00023: 23 0.182073 0.225435 2.00000000 :BAN00024: 24 0.210113 0.292747 2.00000000 :BAN00025: 25 0.240630 0.292747 2.00000000 :BAN00026: 26 0.241540 0.324512 2.00000000 :BAN00027: 27 0.266635 0.330768 2.00000000 :BAN00028: 28 0.275073 0.373745 1.96437057 :BAN00029: 29 0.316789 0.401674 1.88436056 :BAN00030: 30 0.317774 0.414766 1.81769130 :BAN00031: 31 0.348551 0.472470 0.21518762 :BAN00032: 32 0.349108 0.485699 0.11838995 :BAN00033: 33 0.422690 0.591993 0.00000000 :BAN00034: 34 0.422792 0.591993 0.00000000 :BAN00035: 35 0.678840 0.857663 0.00000000 :BAN00036: 36 0.680166 0.877486 0.00000000 :BAN00037: 37 0.699998 0.915029 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86747 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2593 0.0328 2.1655 4.3534 0.0000 1.3523 1.1940 1.2991 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: 0.0798 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1998 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.257850 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7433 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.459878 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024429745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417902813 Ry :2S 001: 2S -59.342021688 Ry :2PP001: 2P* -51.044172561 Ry :2P 001: 2P -50.126756321 Ry :3S 001: 3S -6.014064141 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.379 0.000 0.000 -854.379 :1S 002: 1S -2322.268475940 Ry :2S 002: 2S -355.324720251 Ry :2PP002: 2P* -332.849867781 Ry :2P 002: 2P -312.674927689 Ry :3S 002: 3S -70.068959644 Ry :3PP002: 3P* -60.831101093 Ry :3P 002: 3P -57.070792622 Ry :3DD002: 3D* -40.782661309 Ry :3D 002: 3D -39.996378671 Ry :4S 002: 4S -11.268360002 Ry :4PP002: 4P* -8.094597882 Ry :4P 002: 4P -7.381159849 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845734 0.000000 14883.087700 14888.933434 :RTO002: 2 114.740470 0.000000 226135.408408 226250.148879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018063 :DIS : CHARGE DISTANCE ( 0.0032497 for atom 1 spin 1) 0.0025280 :BIG check (qbig,qrms,qtot) 0.108D-02 0.186D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002134 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005907 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 1.0042 Expected 0.0178 Next 0.0177 All 1.0031 :INFO : Bounds 0.535D-01 0.200D+00 0.566D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.494 RED 1.004 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.535D-01 0.177D-01 :DIRP : |BROYD|= 0.570D-05 |PRATT|= 0.319D-03 ANGLE= 134.4 DEGREES :DIRB : |BROYD|= 0.208D-04 |PRATT|= 0.190D-02 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4027678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.009 0.000 0.000 -48.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.009000000 partial forces ------- FeTe.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30127 *10**21 V / m**2 V20 TOT/SRF= -0.26090 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 0.15063 0.00000 0.00000 0.15063 0.00000 0.00000 0.00000 0.15063 0.00000 0.00000 0.15063 0.00000 0.00000 0.00000 -0.30127 0.00000 0.00000 -0.30127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10644E+00 :EFG002: EFG = -8.48419 *10**21 V / m**2 V20 TOT/SRF= -7.34752 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 4.24209 0.00000 0.00000 4.24209 0.00000 0.00000 0.00000 4.24209 0.00000 0.00000 4.24209 0.00000 0.00000 0.00000 -8.48419 0.00000 0.00000 -8.48419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.385 0.000 0.000 806.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385086E-03 :DEN : DENSITY INTEGRALS = -12809.151221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48790 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22129 -0.48790 -0.73339 v5,v5c,v5x 0.12943 0.64087 -0.51144 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70139 v5,v5c,v5x 0.01078 0.71218 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258242 -3.5258242 -3.5185801 -3.5185801 -3.5173474 :EIG00006: -3.5157431 -2.2579300 -2.2579050 -2.2566962 -2.2566071 :EIG00011: -2.2564398 -2.2564398 -2.2561960 -2.2561960 -2.2550894 :EIG00016: -2.2550475 -0.4892068 -0.3862337 0.0062176 0.1536204 :EIG00021: 0.1890052 0.1890052 0.2069934 0.2773810 0.2773810 :EIG00026: 0.2874087 0.3191195 0.3737356 0.3908409 0.3908409 :EIG00031: 0.4174943 0.4578232 0.5919932 0.5919932 0.6902611 :EIG00036: 0.7939299 0.7971955 0.8610795 0.8610795 0.8680205 :EIG00041: 1.1337555 1.1477290 1.1561750 1.3371798 1.3371798 :EIG00046: 1.3713882 1.4052880 1.4335091 1.4335091 1.4611466 :EIG00051: 1.5466739 1.5466739 1.6407829 1.6983048 1.7050022 :EIG00056: 1.7050022 1.7079261 1.7303515 1.7628842 1.8656748 :EIG00061: 1.9275756 1.9275756 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156270 0.211221 2.00000000 :BAN00023: 23 0.182073 0.225435 2.00000000 :BAN00024: 24 0.210113 0.292747 2.00000000 :BAN00025: 25 0.240630 0.292747 2.00000000 :BAN00026: 26 0.241540 0.324512 2.00000000 :BAN00027: 27 0.266635 0.330769 2.00000000 :BAN00028: 28 0.275073 0.373745 1.96437070 :BAN00029: 29 0.316789 0.401675 1.88436176 :BAN00030: 30 0.317774 0.414766 1.81769067 :BAN00031: 31 0.348551 0.472470 0.21518670 :BAN00032: 32 0.349109 0.485699 0.11839017 :BAN00033: 33 0.422691 0.591993 0.00000000 :BAN00034: 34 0.422793 0.591993 0.00000000 :BAN00035: 35 0.678840 0.857664 0.00000000 :BAN00036: 36 0.680166 0.877486 0.00000000 :BAN00037: 37 0.699998 0.915029 0.00000000 Energy to separate low and high energystates: -0.04378 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86747 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2593 0.0328 2.1655 4.3534 0.0000 1.3523 1.1940 1.2991 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: 0.0798 -0.4411 6.0620 -3.4845 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.1998 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.257707 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7577 9.9765 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7433 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.459850 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024425134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417902675 Ry :2S 001: 2S -59.342021439 Ry :2PP001: 2P* -51.044172328 Ry :2P 001: 2P -50.126756086 Ry :3S 001: 3S -6.014063740 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.391 0.000 0.000 -854.391 :1S 002: 1S -2322.268476004 Ry :2S 002: 2S -355.324720337 Ry :2PP002: 2P* -332.849867861 Ry :2P 002: 2P -312.674927770 Ry :3S 002: 3S -70.068959800 Ry :3PP002: 3P* -60.831101246 Ry :3P 002: 3P -57.070792778 Ry :3DD002: 3D* -40.782661455 Ry :3D 002: 3D -39.996378818 Ry :4S 002: 4S -11.268360228 Ry :4PP002: 4P* -8.094598109 Ry :4P 002: 4P -7.381160079 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845731 0.000000 14883.087702 14888.933433 :RTO002: 2 114.740480 0.000000 226135.408393 226250.148873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2695594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0266761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4027678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2739094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018081 :DIS : CHARGE DISTANCE ( 0.0032523 for atom 1 spin 1) 0.0025302 :BIG check (qbig,qrms,qtot) 0.108D-02 0.186D-02 0.253D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002136 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005912 :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 1.0011 Expected 0.0177 Next 0.0177 All 1.0009 :INFO : Bounds 0.534D-01 0.200D+00 0.567D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 1.001 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.534D-01 0.177D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.315D-03 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.190D-02 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4028096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.006 0.000 0.000 -48.006 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 -48.006 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 -48.006000000 partial forces ------- FeTe.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30078 *10**21 V / m**2 V20 TOT/SRF= -0.26048 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 0.15039 0.00000 0.00000 0.15039 0.00000 0.00000 0.00000 0.15039 0.00000 0.00000 0.15039 0.00000 0.00000 0.00000 -0.30078 0.00000 0.00000 -0.30078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10645E+00 :EFG002: EFG = -8.48194 *10**21 V / m**2 V20 TOT/SRF= -7.34558 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 4.24097 0.00000 0.00000 4.24097 0.00000 0.00000 0.00000 4.24097 0.00000 0.00000 4.24097 0.00000 0.00000 0.00000 -8.48194 0.00000 0.00000 -8.48194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.788 0.000 0.000 806.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385072E-03 :DEN : DENSITY INTEGRALS = -12809.150986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48793 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22131 -0.48793 -0.73338 v5,v5c,v5x 0.12945 0.64089 -0.51144 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258517 -3.5258517 -3.5186078 -3.5186078 -3.5173819 :EIG00006: -3.5157775 -2.2579194 -2.2578944 -2.2566855 -2.2565964 :EIG00011: -2.2564299 -2.2564299 -2.2561861 -2.2561861 -2.2550798 :EIG00016: -2.2550379 -0.4892057 -0.3862314 0.0062137 0.1536033 :EIG00021: 0.1889855 0.1889855 0.2069676 0.2773688 0.2773688 :EIG00026: 0.2873860 0.3190924 0.3737102 0.3908244 0.3908244 :EIG00031: 0.4174668 0.4578261 0.5919891 0.5919891 0.6902582 :EIG00036: 0.7939240 0.7971892 0.8610747 0.8610747 0.8680175 :EIG00041: 1.1337530 1.1477286 1.1561739 1.3371731 1.3371731 :EIG00046: 1.3713942 1.4052915 1.4335134 1.4335134 1.4611448 :EIG00051: 1.5466739 1.5466739 1.6407870 1.6983062 1.7050033 :EIG00056: 1.7050033 1.7079203 1.7303486 1.7628839 1.8656728 :EIG00061: 1.9275719 1.9275719 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156264 0.211214 2.00000000 :BAN00023: 23 0.182064 0.225431 2.00000000 :BAN00024: 24 0.210107 0.292729 2.00000000 :BAN00025: 25 0.240628 0.292729 2.00000000 :BAN00026: 26 0.241515 0.324484 2.00000000 :BAN00027: 27 0.266612 0.330753 2.00000000 :BAN00028: 28 0.275050 0.373719 1.96434498 :BAN00029: 29 0.316761 0.401660 1.88441048 :BAN00030: 30 0.317747 0.414752 1.81771527 :BAN00031: 31 0.348522 0.472459 0.21516401 :BAN00032: 32 0.349080 0.485690 0.11836527 :BAN00033: 33 0.422668 0.591989 0.00000000 :BAN00034: 34 0.422770 0.591989 0.00000000 :BAN00035: 35 0.678836 0.857662 0.00000000 :BAN00036: 36 0.680161 0.877484 0.00000000 :BAN00037: 37 0.699992 0.915022 0.00000000 Energy to separate low and high energystates: -0.04379 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2595 0.0328 2.1655 4.3534 0.0000 1.3524 1.1941 1.2991 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: 0.0799 -0.4411 6.0620 -3.4846 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.2000 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.260014 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028912 :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 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7432 0.1782 0.0543 0.2623 0.0150 0.2945 :VZZ002: EFG INSIDE SPHERE 2 = -8.461502 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.024968904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417918078 Ry :2S 001: 2S -59.342044164 Ry :2PP001: 2P* -51.044194081 Ry :2P 001: 2P -50.126777927 Ry :3S 001: 3S -6.014093799 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 -2322.268464704 Ry :2S 002: 2S -355.324709141 Ry :2PP002: 2P* -332.849856665 Ry :2P 002: 2P -312.674916575 Ry :3S 002: 3S -70.068948520 Ry :3PP002: 3P* -60.831089965 Ry :3P 002: 3P -57.070781504 Ry :3DD002: 3D* -40.782650189 Ry :3D 002: 3D -39.996367553 Ry :4S 002: 4S -11.268349607 Ry :4PP002: 4P* -8.094587556 Ry :4P 002: 4P -7.381149577 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845895 0.000000 14883.087596 14888.933491 :RTO002: 2 114.740211 0.000000 226135.408572 226250.148782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4015651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4028096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017105 :DIS : CHARGE DISTANCE ( 0.0030864 for atom 1 spin 1) 0.0023985 :BIG check (qbig,qrms,qtot) 0.103D-02 0.176D-02 0.240D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002019 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005601 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.9462 Expected 0.0177 Next 0.0190 All 0.9472 :INFO : Bounds 0.564D-01 0.200D+00 0.527D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 4.388 RED 0.946 PRED 0.018 NEXT 0.019 :INFO : DMIXM and Projections 0.564D-01 0.190D-01 :DIRP : |BROYD|= 0.568D-04 |PRATT|= 0.311D-03 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.190D-02 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4028248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270026 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.885 0.000 0.000 -47.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.885000000 partial forces ------- FeTe.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30068 *10**21 V / m**2 V20 TOT/SRF= -0.26040 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 0.15034 0.00000 0.00000 0.15034 0.00000 0.00000 0.00000 0.15034 0.00000 0.00000 0.15034 0.00000 0.00000 0.00000 -0.30068 0.00000 0.00000 -0.30068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10645E+00 :EFG002: EFG = -8.48108 *10**21 V / m**2 V20 TOT/SRF= -7.34483 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 4.24054 0.00000 0.00000 4.24054 0.00000 0.00000 0.00000 4.24054 0.00000 0.00000 4.24054 0.00000 0.00000 0.00000 -8.48108 0.00000 0.00000 -8.48108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.933 0.000 0.000 806.933 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385058E-03 :DEN : DENSITY INTEGRALS = -12809.150908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48794 0.64090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22132 -0.48794 -0.73338 v5,v5c,v5x 0.12946 0.64090 -0.51145 :VZERY:v0,v0c,v0x -0.68528 0.00000 -0.68528 v5,v5c,v5x -0.68528 0.00000 -0.68528 :VZERX:v0,v0c,v0x 0.01078 0.71218 -0.70140 v5,v5c,v5x 0.01078 0.71218 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5258617 -3.5258617 -3.5186178 -3.5186178 -3.5173939 :EIG00006: -3.5157897 -2.2579155 -2.2578905 -2.2566816 -2.2565925 :EIG00011: -2.2564264 -2.2564264 -2.2561826 -2.2561826 -2.2550763 :EIG00016: -2.2550344 -0.4892052 -0.3862305 0.0062123 0.1535970 :EIG00021: 0.1889785 0.1889785 0.2069582 0.2773645 0.2773645 :EIG00026: 0.2873780 0.3190828 0.3737009 0.3908185 0.3908185 :EIG00031: 0.4174568 0.4578272 0.5919876 0.5919876 0.6902572 :EIG00036: 0.7939219 0.7971870 0.8610729 0.8610729 0.8680166 :EIG00041: 1.1337522 1.1477285 1.1561735 1.3371708 1.3371708 :EIG00046: 1.3713963 1.4052927 1.4335150 1.4335150 1.4611441 :EIG00051: 1.5466740 1.5466740 1.6407887 1.6983067 1.7050037 :EIG00056: 1.7050037 1.7079182 1.7303476 1.7628840 1.8656721 :EIG00061: 1.9275705 1.9275705 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156261 0.211212 2.00000000 :BAN00023: 23 0.182061 0.225430 2.00000000 :BAN00024: 24 0.210105 0.292723 2.00000000 :BAN00025: 25 0.240627 0.292723 2.00000000 :BAN00026: 26 0.241507 0.324475 2.00000000 :BAN00027: 27 0.266604 0.330748 2.00000000 :BAN00028: 28 0.275041 0.373710 1.96433645 :BAN00029: 29 0.316751 0.401654 1.88443548 :BAN00030: 30 0.317738 0.414747 1.81772698 :BAN00031: 31 0.348512 0.472455 0.21515816 :BAN00032: 32 0.349069 0.485687 0.11835790 :BAN00033: 33 0.422660 0.591988 0.00000000 :BAN00034: 34 0.422762 0.591988 0.00000000 :BAN00035: 35 0.678834 0.857662 0.00000000 :BAN00036: 36 0.680160 0.877483 0.00000000 :BAN00037: 37 0.699990 0.915020 0.00000000 Energy to separate low and high energystates: -0.04379 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86744 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5190 6.2595 0.0328 2.1655 4.3534 0.0000 1.3524 1.1941 1.2991 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: 0.0799 -0.4411 6.0620 -3.4846 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4570 0.1830 6.2000 0.3036 0.0265 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = -0.260732 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028879 :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 0.0152 0.6060 1.1517 0.0000 1.9958 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1263 0.1503 1.7431 0.1782 0.0543 0.2623 0.0150 0.2944 :VZZ002: EFG INSIDE SPHERE 2 = -8.462108 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.025163258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417923024 Ry :2S 001: 2S -59.342051933 Ry :2PP001: 2P* -51.044201469 Ry :2P 001: 2P -50.126785350 Ry :3S 001: 3S -6.014104587 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.774 0.000 0.000 -854.774 :1S 002: 1S -2322.268460841 Ry :2S 002: 2S -355.324705245 Ry :2PP002: 2P* -332.849852783 Ry :2P 002: 2P -312.674912690 Ry :3S 002: 3S -70.068944496 Ry :3PP002: 3P* -60.831085945 Ry :3P 002: 3P -57.070777483 Ry :3DD002: 3D* -40.782646180 Ry :3D 002: 3D -39.996363543 Ry :4S 002: 4S -11.268345760 Ry :4PP002: 4P* -8.094583733 Ry :4P 002: 4P -7.381145771 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845955 0.000000 14883.087548 14888.933504 :RTO002: 2 114.740112 0.000000 226135.408632 226250.148744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0265491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4028248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016753 :DIS : CHARGE DISTANCE ( 0.0030265 for atom 1 spin 1) 0.0023509 :BIG check (qbig,qrms,qtot) 0.101D-02 0.173D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001976 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005489 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.9794 Expected 0.0190 Next 0.0816 All 0.9800 :INFO : Bounds 0.575D-01 0.200D+00 0.123D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 5.148 RED 0.979 PRED 0.019 NEXT 0.082 :INFO : DMIXM and Projections 0.575D-01 0.816D-01 :DIRP : |BROYD|= 0.319D-02 |PRATT|= 0.364D-03 ANGLE= 47.0 DEGREES :DIRB : |BROYD|= 0.117D-01 |PRATT|= 0.191D-02 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270042 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE252:252. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29421 *10**21 V / m**2 V20 TOT/SRF= -0.25480 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 0.14711 0.00000 0.00000 0.14711 0.00000 0.00000 0.00000 0.14711 0.00000 0.00000 0.14711 0.00000 0.00000 0.00000 -0.29421 0.00000 0.00000 -0.29421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10656E+00 :EFG002: EFG = -8.43906 *10**21 V / m**2 V20 TOT/SRF= -7.30844 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 4.21953 0.00000 0.00000 4.21953 0.00000 0.00000 0.00000 4.21953 0.00000 0.00000 4.21953 0.00000 0.00000 0.00000 -8.43906 0.00000 0.00000 -8.43906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.4443567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4384102E-03 :DEN : DENSITY INTEGRALS = -12809.145705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48844 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22179 -0.48844 -0.73335 v5,v5c,v5x 0.12974 0.64124 -0.51149 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01078 0.71223 -0.70144 v5,v5c,v5x 0.01078 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263491 -3.5263491 -3.5191077 -3.5191077 -3.5179838 :EIG00006: -3.5163803 -2.2577399 -2.2577149 -2.2565041 -2.2564150 :EIG00011: -2.2562652 -2.2562652 -2.2560214 -2.2560214 -2.2549193 :EIG00016: -2.2548774 -0.4891838 -0.3861891 0.0061424 0.1532972 :EIG00021: 0.1886400 0.1886400 0.2065053 0.2771537 0.2771537 :EIG00026: 0.2869866 0.3186164 0.3732502 0.3905328 0.3905328 :EIG00031: 0.4169704 0.4578703 0.5919130 0.5919130 0.6902123 :EIG00036: 0.7938231 0.7970769 0.8609887 0.8609887 0.8679685 :EIG00041: 1.1337100 1.1477195 1.1561489 1.3370601 1.3370601 :EIG00046: 1.3714912 1.4053478 1.4335853 1.4335853 1.4611160 :EIG00051: 1.5466712 1.5466712 1.6408680 1.6983281 1.7050237 :EIG00056: 1.7050237 1.7078230 1.7302942 1.7628916 1.8656402 :EIG00061: 1.9275020 1.9275020 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156146 0.211087 2.00000000 :BAN00023: 23 0.181905 0.225372 2.00000000 :BAN00024: 24 0.210000 0.292416 2.00000000 :BAN00025: 25 0.240498 0.292416 2.00000000 :BAN00026: 26 0.241081 0.323994 2.00000000 :BAN00027: 27 0.266202 0.330479 2.00000000 :BAN00028: 28 0.274627 0.373259 1.96388146 :BAN00029: 29 0.316268 0.401397 1.88535364 :BAN00030: 30 0.317267 0.414506 1.81813435 :BAN00031: 31 0.348004 0.472260 0.21472342 :BAN00032: 32 0.348563 0.485527 0.11791481 :BAN00033: 33 0.422263 0.591913 0.00000000 :BAN00034: 34 0.422369 0.591913 0.00000000 :BAN00035: 35 0.678760 0.857635 0.00000000 :BAN00036: 36 0.680089 0.877445 0.00000000 :BAN00037: 37 0.699879 0.914912 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86704 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2626 0.0328 2.1655 4.3535 0.0000 1.3531 1.1944 1.2994 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 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: 0.3700 0.1295 0.4570 0.1828 6.2031 0.3032 0.0265 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = -0.295929 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7561 9.9765 0.0152 0.6055 1.1506 0.0000 1.9958 1.9935 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: 1.1505 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1265 0.1501 1.7415 0.1780 0.0543 0.2619 0.0150 0.2941 :VZZ002: EFG INSIDE SPHERE 2 = -8.491301 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.034850081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3949266522 = 26.1040121553 sum_i Sigma_oo(i)*n(i)/2= 81.4765299608 *n/2= 81.4999805214 :EORB -0.750429143244 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418149658 Ry :2S 001: 2S -59.342429187 Ry :2PP001: 2P* -51.044558544 Ry :2P 001: 2P -50.127144240 Ry :3S 001: 3S -6.014631163 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.346 0.000 0.000 -858.346 :1S 002: 1S -2322.268292006 Ry :2S 002: 2S -355.324534417 Ry :2PP002: 2P* -332.849682684 Ry :2P 002: 2P -312.674742393 Ry :3S 002: 3S -70.068766615 Ry :3PP002: 3P* -60.830908305 Ry :3P 002: 3P -57.070599712 Ry :3DD002: 3D* -40.782469174 Ry :3D 002: 3D -39.996186463 Ry :4S 002: 4S -11.268172564 Ry :4PP002: 4P* -8.094411411 Ry :4P 002: 4P -7.380974069 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848739 0.000000 14883.085119 14888.933858 :RTO002: 2 114.735434 0.000000 226135.411347 226250.146781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0002485 for atom 1 spin 1) 0.0001353 :BIG check (qbig,qrms,qtot) 0.828D-04 0.125D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37617 DISTAN 0.0000342 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000383 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.1318 Expected 0.0816 Next 0.9949 All 0.0753 :INFO : Bounds 0.115D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.770 RED 0.132 PRED 0.082 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.999D-04 |PRATT|= 0.102D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.261D-03 |PRATT|= 0.250D-03 ANGLE= 5.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.158 0.000 0.000 -46.158 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.158 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.158000000 partial forces ------- FeTe.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29330 *10**21 V / m**2 V20 TOT/SRF= -0.25400 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 0.14665 0.00000 0.00000 0.14665 0.00000 0.00000 0.00000 0.14665 0.00000 0.00000 0.14665 0.00000 0.00000 0.00000 -0.29330 0.00000 0.00000 -0.29330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10656E+00 :EFG002: EFG = -8.43927 *10**21 V / m**2 V20 TOT/SRF= -7.30862 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 4.21963 0.00000 0.00000 4.21963 0.00000 0.00000 0.00000 4.21963 0.00000 0.00000 4.21963 0.00000 0.00000 0.00000 -8.43927 0.00000 0.00000 -8.43927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.964 0.000 0.000 810.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383832E-03 :DEN : DENSITY INTEGRALS = -12809.145996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48844 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22179 -0.48844 -0.73335 v5,v5c,v5x 0.12974 0.64123 -0.51149 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01078 0.71223 -0.70144 v5,v5c,v5x 0.01078 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263504 -3.5263504 -3.5191091 -3.5191091 -3.5179848 :EIG00006: -3.5163813 -2.2577397 -2.2577147 -2.2565040 -2.2564148 :EIG00011: -2.2562649 -2.2562649 -2.2560211 -2.2560211 -2.2549188 :EIG00016: -2.2548769 -0.4891824 -0.3861874 0.0061418 0.1532977 :EIG00021: 0.1886407 0.1886407 0.2065052 0.2771543 0.2771543 :EIG00026: 0.2869853 0.3186157 0.3732494 0.3905324 0.3905324 :EIG00031: 0.4169694 0.4578674 0.5919123 0.5919123 0.6902143 :EIG00036: 0.7938243 0.7970765 0.8609884 0.8609884 0.8679688 :EIG00041: 1.1337091 1.1477184 1.1561475 1.3370617 1.3370617 :EIG00046: 1.3714898 1.4053470 1.4335843 1.4335843 1.4611180 :EIG00051: 1.5466702 1.5466702 1.6408659 1.6983269 1.7050234 :EIG00056: 1.7050234 1.7078246 1.7302935 1.7628917 1.8656407 :EIG00061: 1.9275017 1.9275017 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156146 0.211085 2.00000000 :BAN00023: 23 0.181905 0.225373 2.00000000 :BAN00024: 24 0.209999 0.292417 2.00000000 :BAN00025: 25 0.240497 0.292417 2.00000000 :BAN00026: 26 0.241080 0.323993 2.00000000 :BAN00027: 27 0.266202 0.330477 2.00000000 :BAN00028: 28 0.274627 0.373259 1.96388310 :BAN00029: 29 0.316267 0.401397 1.88535805 :BAN00030: 30 0.317267 0.414507 1.81813371 :BAN00031: 31 0.348003 0.472259 0.21472746 :BAN00032: 32 0.348562 0.485525 0.11791463 :BAN00033: 33 0.422262 0.591912 0.00000000 :BAN00034: 34 0.422367 0.591912 0.00000000 :BAN00035: 35 0.678759 0.857634 0.00000000 :BAN00036: 36 0.680088 0.877444 0.00000000 :BAN00037: 37 0.699878 0.914912 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86704 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5189 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 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: 0.3699 0.1295 0.4568 0.1826 6.2045 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.258737 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: 1.2769 1.7553 9.9766 0.0152 0.6051 1.1502 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 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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 0.1501 1.7408 0.1779 0.0543 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.434159 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038805480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418138629 Ry :2S 001: 2S -59.342424601 Ry :2PP001: 2P* -51.044553110 Ry :2P 001: 2P -50.127138881 Ry :3S 001: 3S -6.014632565 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.429 0.000 0.000 -857.429 :1S 002: 1S -2322.268285224 Ry :2S 002: 2S -355.324529651 Ry :2PP002: 2P* -332.849677500 Ry :2P 002: 2P -312.674737333 Ry :3S 002: 3S -70.068765042 Ry :3PP002: 3P* -60.830906605 Ry :3P 002: 3P -57.070598115 Ry :3DD002: 3D* -40.782467247 Ry :3D 002: 3D -39.996184577 Ry :4S 002: 4S -11.268172273 Ry :4PP002: 4P* -8.094411122 Ry :4P 002: 4P -7.380973794 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848196 0.000000 14883.084960 14888.933156 :RTO002: 2 114.720981 0.000000 226135.410692 226250.131673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3972585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007430 :DIS : CHARGE DISTANCE ( 0.0012628 for atom 1 spin 1) 0.0010029 :BIG check (qbig,qrms,qtot) 0.421D-03 0.733D-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 7.37612 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001968 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 4.8346 Expected 0.9949 Next 0.1832 All 5.0450 :INFO : Bounds 0.503D-01 0.200D+00 0.546D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.522 RED 4.835 PRED 0.995 NEXT 0.183 :INFO : DMIXM and Projections 0.503D-01 0.183D+00 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.218D-03 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.626D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.465 0.000 0.000 -46.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.465000000 partial forces ------- FeTe.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29366 *10**21 V / m**2 V20 TOT/SRF= -0.25432 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 0.14683 0.00000 0.00000 0.14683 0.00000 0.00000 0.00000 0.14683 0.00000 0.00000 0.14683 0.00000 0.00000 0.00000 -0.29366 0.00000 0.00000 -0.29366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10656E+00 :EFG002: EFG = -8.43879 *10**21 V / m**2 V20 TOT/SRF= -7.30821 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 4.21940 0.00000 0.00000 4.21940 0.00000 0.00000 0.00000 4.21940 0.00000 0.00000 4.21940 0.00000 0.00000 0.00000 -8.43879 0.00000 0.00000 -8.43879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.4443218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383994E-03 :DEN : DENSITY INTEGRALS = -12809.145819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48843 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22179 -0.48843 -0.73335 v5,v5c,v5x 0.12974 0.64123 -0.51149 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01078 0.71223 -0.70144 v5,v5c,v5x 0.01078 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263455 -3.5263455 -3.5191041 -3.5191041 -3.5179803 :EIG00006: -3.5163767 -2.2577422 -2.2577172 -2.2565065 -2.2564173 :EIG00011: -2.2562675 -2.2562675 -2.2560236 -2.2560236 -2.2549215 :EIG00016: -2.2548795 -0.4891832 -0.3861885 0.0061427 0.1533009 :EIG00021: 0.1886433 0.1886433 0.2065098 0.2771558 0.2771558 :EIG00026: 0.2869887 0.3186195 0.3732543 0.3905348 0.3905348 :EIG00031: 0.4169743 0.4578677 0.5919128 0.5919128 0.6902145 :EIG00036: 0.7938255 0.7970772 0.8609895 0.8609895 0.8679690 :EIG00041: 1.1337100 1.1477188 1.1561475 1.3370625 1.3370625 :EIG00046: 1.3714885 1.4053463 1.4335835 1.4335835 1.4611177 :EIG00051: 1.5466704 1.5466704 1.6408671 1.6983266 1.7050234 :EIG00056: 1.7050234 1.7078255 1.7302939 1.7628933 1.8656413 :EIG00061: 1.9275021 1.9275021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156147 0.211086 2.00000000 :BAN00023: 23 0.181906 0.225373 2.00000000 :BAN00024: 24 0.210000 0.292420 2.00000000 :BAN00025: 25 0.240501 0.292420 2.00000000 :BAN00026: 26 0.241084 0.323997 2.00000000 :BAN00027: 27 0.266206 0.330480 2.00000000 :BAN00028: 28 0.274631 0.373264 1.96388656 :BAN00029: 29 0.316272 0.401399 1.88533609 :BAN00030: 30 0.317272 0.414509 1.81812865 :BAN00031: 31 0.348007 0.472261 0.21473145 :BAN00032: 32 0.348567 0.485527 0.11791725 :BAN00033: 33 0.422266 0.591913 0.00000000 :BAN00034: 34 0.422371 0.591913 0.00000000 :BAN00035: 35 0.678760 0.857634 0.00000000 :BAN00036: 36 0.680090 0.877445 0.00000000 :BAN00037: 37 0.699879 0.914913 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86704 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5189 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 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: 0.3699 0.1295 0.4568 0.1826 6.2044 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.258793 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7553 9.9766 0.0152 0.6051 1.1502 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 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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 0.1501 1.7408 0.1779 0.0543 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.433873 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038740247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418139387 Ry :2S 001: 2S -59.342422732 Ry :2PP001: 2P* -51.044551591 Ry :2P 001: 2P -50.127137330 Ry :3S 001: 3S -6.014627740 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.722 0.000 0.000 -857.722 :1S 002: 1S -2322.268291282 Ry :2S 002: 2S -355.324534650 Ry :2PP002: 2P* -332.849682708 Ry :2P 002: 2P -312.674742478 Ry :3S 002: 3S -70.068768510 Ry :3PP002: 3P* -60.830910135 Ry :3P 002: 3P -57.070601593 Ry :3DD002: 3D* -40.782470879 Ry :3D 002: 3D -39.996188189 Ry :4S 002: 4S -11.268174966 Ry :4PP002: 4P* -8.094413796 Ry :4P 002: 4P -7.380976447 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848167 0.000000 14883.085039 14888.933206 :RTO002: 2 114.721083 0.000000 226135.410976 226250.132059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3972878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007248 :DIS : CHARGE DISTANCE ( 0.0012560 for atom 1 spin 1) 0.0009904 :BIG check (qbig,qrms,qtot) 0.419D-03 0.725D-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 7.37614 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001952 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9910 Expected 0.1832 Next 0.1333 All 0.9913 :INFO : Bounds 0.507D-01 0.200D+00 0.750D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.310 RED 0.991 PRED 0.183 NEXT 0.133 :INFO : DMIXM and Projections 0.507D-01 0.133D+00 :DIRP : |BROYD|= 0.598D-03 |PRATT|= 0.208D-03 ANGLE= 92.8 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.622D-03 ANGLE= 124.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.374 0.000 0.000 -46.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.374000000 partial forces ------- FeTe.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29079 *10**21 V / m**2 V20 TOT/SRF= -0.25183 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 0.14540 0.00000 0.00000 0.14540 0.00000 0.00000 0.00000 0.14540 0.00000 0.00000 0.14540 0.00000 0.00000 0.00000 -0.29079 0.00000 0.00000 -0.29079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.44719 *10**21 V / m**2 V20 TOT/SRF= -7.31548 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 4.22359 0.00000 0.00000 4.22359 0.00000 0.00000 0.00000 4.22359 0.00000 0.00000 4.22359 0.00000 0.00000 0.00000 -8.44719 0.00000 0.00000 -8.44719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.439 0.000 0.000 807.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382331E-03 :DEN : DENSITY INTEGRALS = -12809.148140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48846 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22182 -0.48846 -0.73336 v5,v5c,v5x 0.12974 0.64123 -0.51149 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71222 -0.70143 v5,v5c,v5x 0.01079 0.71222 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263612 -3.5263612 -3.5191198 -3.5191198 -3.5179825 :EIG00006: -3.5163790 -2.2577284 -2.2577033 -2.2564929 -2.2564037 :EIG00011: -2.2562520 -2.2562520 -2.2560081 -2.2560081 -2.2549050 :EIG00016: -2.2548630 -0.4891774 -0.3861802 0.0061389 0.1532883 :EIG00021: 0.1886396 0.1886396 0.2064939 0.2771550 0.2771550 :EIG00026: 0.2869838 0.3186143 0.3732353 0.3905306 0.3905306 :EIG00031: 0.4169590 0.4578634 0.5919143 0.5919143 0.6902153 :EIG00036: 0.7938198 0.7970788 0.8609836 0.8609836 0.8679703 :EIG00041: 1.1337043 1.1477154 1.1561509 1.3370611 1.3370611 :EIG00046: 1.3714955 1.4053504 1.4335880 1.4335880 1.4611223 :EIG00051: 1.5466695 1.5466695 1.6408500 1.6983298 1.7050225 :EIG00056: 1.7050225 1.7078219 1.7302942 1.7628765 1.8656372 :EIG00061: 1.9275032 1.9275032 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156142 0.211081 2.00000000 :BAN00023: 23 0.181906 0.225374 2.00000000 :BAN00024: 24 0.209997 0.292417 2.00000000 :BAN00025: 25 0.240491 0.292417 2.00000000 :BAN00026: 26 0.241074 0.323991 2.00000000 :BAN00027: 27 0.266193 0.330475 2.00000000 :BAN00028: 28 0.274621 0.373245 1.96387016 :BAN00029: 29 0.316260 0.401396 1.88544076 :BAN00030: 30 0.317258 0.414506 1.81811562 :BAN00031: 31 0.347999 0.472257 0.21467133 :BAN00032: 32 0.348558 0.485524 0.11790213 :BAN00033: 33 0.422259 0.591914 0.00000000 :BAN00034: 34 0.422364 0.591914 0.00000000 :BAN00035: 35 0.678754 0.857632 0.00000000 :BAN00036: 36 0.680084 0.877442 0.00000000 :BAN00037: 37 0.699876 0.914909 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86703 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5189 6.2641 0.0328 2.1653 4.3535 0.0000 1.3533 1.1970 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 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: 0.3699 0.1295 0.4568 0.1826 6.2045 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.255172 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7553 9.9765 0.0152 0.6051 1.1502 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 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1264 0.1501 1.7407 0.1779 0.0543 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.434655 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038699615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418113996 Ry :2S 001: 2S -59.342412151 Ry :2PP001: 2P* -51.044538978 Ry :2P 001: 2P -50.127124896 Ry :3S 001: 3S -6.014638622 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.760 0.000 0.000 -854.760 :1S 002: 1S -2322.268240624 Ry :2S 002: 2S -355.324494797 Ry :2PP002: 2P* -332.849640697 Ry :2P 002: 2P -312.674701110 Ry :3S 002: 3S -70.068744649 Ry :3PP002: 3P* -60.830885633 Ry :3P 002: 3P -57.070577624 Ry :3DD002: 3D* -40.782445284 Ry :3D 002: 3D -39.996162801 Ry :4S 002: 4S -11.268158862 Ry :4PP002: 4P* -8.094397848 Ry :4P 002: 4P -7.380960680 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848286 0.000000 14883.084369 14888.932654 :RTO002: 2 114.720440 0.000000 226135.407828 226250.128268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3972315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007949 :DIS : CHARGE DISTANCE ( 0.0013019 for atom 1 spin 1) 0.0010484 :BIG check (qbig,qrms,qtot) 0.434D-03 0.763D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37594 DISTAN 0.0001608 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002180 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.0853 Expected 0.1333 Next 0.1242 All 1.1107 :INFO : Bounds 0.456D-01 0.200D+00 0.805D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 1.085 PRED 0.133 NEXT 0.124 :INFO : DMIXM and Projections 0.456D-01 0.124D+00 :DIRP : |BROYD|= 0.245D-04 |PRATT|= 0.189D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.912D-04 |PRATT|= 0.620D-03 ANGLE= 123.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036443 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.321 0.000 0.000 -47.321 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 -47.321 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 -47.321000000 partial forces ------- FeTe.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29082 *10**21 V / m**2 V20 TOT/SRF= -0.25186 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 0.14541 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 = 0.10657E+00 :EFG002: EFG = -8.44769 *10**21 V / m**2 V20 TOT/SRF= -7.31591 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 4.22384 0.00000 0.00000 4.22384 0.00000 0.00000 0.00000 4.22384 0.00000 0.00000 4.22384 0.00000 0.00000 0.00000 -8.44769 0.00000 0.00000 -8.44769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.4440596E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440596E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382338E-03 :DEN : DENSITY INTEGRALS = -12809.148125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48846 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22183 -0.48846 -0.73336 v5,v5c,v5x 0.12975 0.64123 -0.51149 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71222 -0.70143 v5,v5c,v5x 0.01079 0.71222 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263617 -3.5263617 -3.5191203 -3.5191203 -3.5179834 :EIG00006: -3.5163799 -2.2577274 -2.2577024 -2.2564919 -2.2564028 :EIG00011: -2.2562510 -2.2562510 -2.2560072 -2.2560072 -2.2549040 :EIG00016: -2.2548621 -0.4891779 -0.3861807 0.0061388 0.1532867 :EIG00021: 0.1886382 0.1886382 0.2064923 0.2771541 0.2771541 :EIG00026: 0.2869833 0.3186133 0.3732343 0.3905300 0.3905300 :EIG00031: 0.4169582 0.4578650 0.5919147 0.5919147 0.6902139 :EIG00036: 0.7938186 0.7970789 0.8609832 0.8609832 0.8679699 :EIG00041: 1.1337043 1.1477160 1.1561520 1.3370596 1.3370596 :EIG00046: 1.3714973 1.4053514 1.4335891 1.4335891 1.4611212 :EIG00051: 1.5466700 1.5466700 1.6408498 1.6983308 1.7050226 :EIG00056: 1.7050226 1.7078203 1.7302946 1.7628748 1.8656365 :EIG00061: 1.9275035 1.9275035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156142 0.211082 2.00000000 :BAN00023: 23 0.181905 0.225374 2.00000000 :BAN00024: 24 0.209998 0.292416 2.00000000 :BAN00025: 25 0.240490 0.292416 2.00000000 :BAN00026: 26 0.241073 0.323990 2.00000000 :BAN00027: 27 0.266191 0.330475 2.00000000 :BAN00028: 28 0.274620 0.373244 1.96386822 :BAN00029: 29 0.316259 0.401395 1.88544468 :BAN00030: 30 0.317256 0.414505 1.81811777 :BAN00031: 31 0.347998 0.472257 0.21466766 :BAN00032: 32 0.348557 0.485524 0.11790166 :BAN00033: 33 0.422258 0.591915 0.00000000 :BAN00034: 34 0.422364 0.591915 0.00000000 :BAN00035: 35 0.678754 0.857633 0.00000000 :BAN00036: 36 0.680084 0.877442 0.00000000 :BAN00037: 37 0.699876 0.914908 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86703 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5189 6.2641 0.0328 2.1653 4.3536 0.0000 1.3533 1.1970 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 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: 0.3699 0.1295 0.4568 0.1826 6.2045 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.255284 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7553 9.9765 0.0152 0.6051 1.1501 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 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1264 0.1501 1.7407 0.1779 0.0543 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.434605 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038711457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418115868 Ry :2S 001: 2S -59.342412458 Ry :2PP001: 2P* -51.044539470 Ry :2P 001: 2P -50.127125373 Ry :3S 001: 3S -6.014639052 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.083 0.000 0.000 -855.083 :1S 002: 1S -2322.268241665 Ry :2S 002: 2S -355.324495381 Ry :2PP002: 2P* -332.849641384 Ry :2P 002: 2P -312.674701767 Ry :3S 002: 3S -70.068744304 Ry :3PP002: 3P* -60.830885326 Ry :3P 002: 3P -57.070577283 Ry :3DD002: 3D* -40.782445051 Ry :3D 002: 3D -39.996162556 Ry :4S 002: 4S -11.268157951 Ry :4PP002: 4P* -8.094396926 Ry :4P 002: 4P -7.380959745 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848314 0.000000 14883.084368 14888.932682 :RTO002: 2 114.720478 0.000000 226135.408010 226250.128488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3972218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744419 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0240647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036443 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008031 :DIS : CHARGE DISTANCE ( 0.0013164 for atom 1 spin 1) 0.0010597 :BIG check (qbig,qrms,qtot) 0.439D-03 0.771D-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 7.37594 DISTAN 0.0001619 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002200 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0078 Expected 0.1242 Next 0.0823 All 1.0086 :INFO : Bounds 0.453D-01 0.200D+00 0.121D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 1.008 PRED 0.124 NEXT 0.082 :INFO : DMIXM and Projections 0.453D-01 0.823D-01 :DIRP : |BROYD|= 0.476D-03 |PRATT|= 0.182D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.618D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263817 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.209 0.000 0.000 -47.209 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 -47.209 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 -47.209000000 partial forces ------- FeTe.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29150 *10**21 V / m**2 V20 TOT/SRF= -0.25245 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 0.14575 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 = 0.10655E+00 :EFG002: EFG = -8.43572 *10**21 V / m**2 V20 TOT/SRF= -7.30554 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 4.21786 0.00000 0.00000 4.21786 0.00000 0.00000 0.00000 4.21786 0.00000 0.00000 4.21786 0.00000 0.00000 0.00000 -8.43572 0.00000 0.00000 -8.43572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.586 0.000 0.000 803.586 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383191E-03 :DEN : DENSITY INTEGRALS = -12809.146927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48839 0.64115 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22177 -0.48839 -0.73337 v5,v5c,v5x 0.12967 0.64115 -0.51148 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71223 -0.70144 v5,v5c,v5x 0.01079 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263497 -3.5263497 -3.5191086 -3.5191086 -3.5179730 :EIG00006: -3.5163696 -2.2577485 -2.2577235 -2.2565128 -2.2564237 :EIG00011: -2.2562735 -2.2562735 -2.2560296 -2.2560296 -2.2549269 :EIG00016: -2.2548849 -0.4891742 -0.3861783 0.0061424 0.1533150 :EIG00021: 0.1886589 0.1886589 0.2065213 0.2771667 0.2771667 :EIG00026: 0.2869909 0.3186288 0.3732569 0.3905395 0.3905395 :EIG00031: 0.4169742 0.4578441 0.5919060 0.5919060 0.6902339 :EIG00036: 0.7938388 0.7970759 0.8609929 0.8609929 0.8679752 :EIG00041: 1.1337070 1.1477095 1.1561335 1.3370816 1.3370816 :EIG00046: 1.3714684 1.4053343 1.4335697 1.4335697 1.4611350 :EIG00051: 1.5466620 1.5466620 1.6408601 1.6983149 1.7050219 :EIG00056: 1.7050219 1.7078457 1.7302870 1.7629086 1.8656486 :EIG00061: 1.9274991 1.9274991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156149 0.211077 2.00000000 :BAN00023: 23 0.181913 0.225380 2.00000000 :BAN00024: 24 0.209994 0.292434 2.00000000 :BAN00025: 25 0.240511 0.292434 2.00000000 :BAN00026: 26 0.241094 0.324007 2.00000000 :BAN00027: 27 0.266223 0.330473 2.00000000 :BAN00028: 28 0.274645 0.373266 1.96390233 :BAN00029: 29 0.316283 0.401406 1.88533637 :BAN00030: 30 0.317282 0.414520 1.81809225 :BAN00031: 31 0.348016 0.472256 0.21474866 :BAN00032: 32 0.348576 0.485521 0.11791247 :BAN00033: 33 0.422263 0.591906 0.00000000 :BAN00034: 34 0.422368 0.591906 0.00000000 :BAN00035: 35 0.678757 0.857627 0.00000000 :BAN00036: 36 0.680086 0.877442 0.00000000 :BAN00037: 37 0.699871 0.914924 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86705 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4568 0.1826 6.2044 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.255589 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7554 9.9765 0.0152 0.6051 1.1502 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1501 1.7409 0.1779 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.435028 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038648630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418106549 Ry :2S 001: 2S -59.342418617 Ry :2PP001: 2P* -51.044543974 Ry :2P 001: 2P -50.127130012 Ry :3S 001: 3S -6.014630635 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.934 0.000 0.000 -851.934 :1S 002: 1S -2322.268252209 Ry :2S 002: 2S -355.324507334 Ry :2PP002: 2P* -332.849652866 Ry :2P 002: 2P -312.674713382 Ry :3S 002: 3S -70.068762064 Ry :3PP002: 3P* -60.830902849 Ry :3P 002: 3P -57.070595033 Ry :3DD002: 3D* -40.782462012 Ry :3D 002: 3D -39.996179601 Ry :4S 002: 4S -11.268180121 Ry :4PP002: 4P* -8.094419177 Ry :4P 002: 4P -7.380982090 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847839 0.000000 14883.084753 14888.932592 :RTO002: 2 114.720251 0.000000 226135.406885 226250.127137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006523 :DIS : CHARGE DISTANCE ( 0.0010737 for atom 1 spin 1) 0.0008630 :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 7.37597 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001792 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.8476 Expected 0.0823 Next 0.1018 All 0.8200 :INFO : Bounds 0.552D-01 0.200D+00 0.982D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 0.848 PRED 0.082 NEXT 0.102 :INFO : DMIXM and Projections 0.552D-01 0.102D+00 :DIRP : |BROYD|= 0.458D-04 |PRATT|= 0.188D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.616D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.348 0.000 0.000 -48.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.348000000 partial forces ------- FeTe.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29114 *10**21 V / m**2 V20 TOT/SRF= -0.25213 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 0.14557 0.00000 0.00000 0.14557 0.00000 0.00000 0.00000 0.14557 0.00000 0.00000 0.14557 0.00000 0.00000 0.00000 -0.29114 0.00000 0.00000 -0.29114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43460 *10**21 V / m**2 V20 TOT/SRF= -7.30458 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 4.21730 0.00000 0.00000 4.21730 0.00000 0.00000 0.00000 4.21730 0.00000 0.00000 4.21730 0.00000 0.00000 0.00000 -8.43460 0.00000 0.00000 -8.43460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.702 0.000 0.000 803.702 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383456E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383456E-03 :DEN : DENSITY INTEGRALS = -12809.146497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48838 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22176 -0.48838 -0.73338 v5,v5c,v5x 0.12966 0.64114 -0.51148 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71223 -0.70144 v5,v5c,v5x 0.01079 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263489 -3.5263489 -3.5191079 -3.5191079 -3.5179731 :EIG00006: -3.5163697 -2.2577521 -2.2577271 -2.2565164 -2.2564273 :EIG00011: -2.2562771 -2.2562771 -2.2560332 -2.2560332 -2.2549305 :EIG00016: -2.2548885 -0.4891750 -0.3861795 0.0061431 0.1533171 :EIG00021: 0.1886598 0.1886598 0.2065237 0.2771668 0.2771668 :EIG00026: 0.2869912 0.3186294 0.3732586 0.3905398 0.3905398 :EIG00031: 0.4169754 0.4578429 0.5919045 0.5919045 0.6902344 :EIG00036: 0.7938393 0.7970754 0.8609940 0.8609940 0.8679749 :EIG00041: 1.1337069 1.1477094 1.1561326 1.3370829 1.3370829 :EIG00046: 1.3714667 1.4053328 1.4335680 1.4335680 1.4611352 :EIG00051: 1.5466612 1.5466612 1.6408602 1.6983136 1.7050215 :EIG00056: 1.7050215 1.7078467 1.7302864 1.7629100 1.8656493 :EIG00061: 1.9274991 1.9274991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156150 0.211077 2.00000000 :BAN00023: 23 0.181913 0.225380 2.00000000 :BAN00024: 24 0.209993 0.292435 2.00000000 :BAN00025: 25 0.240513 0.292435 2.00000000 :BAN00026: 26 0.241095 0.324008 2.00000000 :BAN00027: 27 0.266226 0.330473 2.00000000 :BAN00028: 28 0.274647 0.373268 1.96390547 :BAN00029: 29 0.316285 0.401406 1.88532873 :BAN00030: 30 0.317283 0.414521 1.81809252 :BAN00031: 31 0.348017 0.472256 0.21475901 :BAN00032: 32 0.348577 0.485520 0.11791426 :BAN00033: 33 0.422263 0.591905 0.00000000 :BAN00034: 34 0.422368 0.591905 0.00000000 :BAN00035: 35 0.678757 0.857626 0.00000000 :BAN00036: 36 0.680086 0.877441 0.00000000 :BAN00037: 37 0.699871 0.914925 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86705 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4568 0.1826 6.2044 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.255818 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7554 9.9765 0.0152 0.6052 1.1502 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1501 1.7409 0.1779 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.434855 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038698816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418111252 Ry :2S 001: 2S -59.342422742 Ry :2PP001: 2P* -51.044548236 Ry :2P 001: 2P -50.127134261 Ry :3S 001: 3S -6.014630474 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.030 0.000 0.000 -852.030 :1S 002: 1S -2322.268256602 Ry :2S 002: 2S -355.324511503 Ry :2PP002: 2P* -332.849657064 Ry :2P 002: 2P -312.674717570 Ry :3S 002: 3S -70.068766104 Ry :3PP002: 3P* -60.830906896 Ry :3P 002: 3P -57.070599073 Ry :3DD002: 3D* -40.782466060 Ry :3D 002: 3D -39.996183647 Ry :4S 002: 4S -11.268183905 Ry :4PP002: 4P* -8.094422935 Ry :4P 002: 4P -7.380985828 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847795 0.000000 14883.084849 14888.932643 :RTO002: 2 114.720327 0.000000 226135.406893 226250.127220 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006364 :DIS : CHARGE DISTANCE ( 0.0010493 for atom 1 spin 1) 0.0008428 :BIG check (qbig,qrms,qtot) 0.350D-03 0.614D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37597 DISTAN 0.0001396 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001751 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9791 Expected 0.1018 Next 0.1010 All 0.9776 :INFO : Bounds 0.565D-01 0.200D+00 0.990D+00 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 0.979 PRED 0.102 NEXT 0.101 :INFO : DMIXM and Projections 0.565D-01 0.101D+00 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.182D-03 ANGLE= 143.8 DEGREES :DIRB : |BROYD|= 0.914D-03 |PRATT|= 0.614D-03 ANGLE= 153.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263770 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE259:259. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29347 *10**21 V / m**2 V20 TOT/SRF= -0.25415 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 0.14673 0.00000 0.00000 0.14673 0.00000 0.00000 0.00000 0.14673 0.00000 0.00000 0.14673 0.00000 0.00000 0.00000 -0.29347 0.00000 0.00000 -0.29347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10656E+00 :EFG002: EFG = -8.44096 *10**21 V / m**2 V20 TOT/SRF= -7.31008 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 4.22048 0.00000 0.00000 4.22048 0.00000 0.00000 0.00000 4.22048 0.00000 0.00000 4.22048 0.00000 0.00000 0.00000 -8.44096 0.00000 0.00000 -8.44096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.248 0.000 0.000 803.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381918E-03 :DEN : DENSITY INTEGRALS = -12809.148855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48843 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22180 -0.48843 -0.73337 v5,v5c,v5x 0.12969 0.64118 -0.51149 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71223 -0.70144 v5,v5c,v5x 0.01079 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263557 -3.5263557 -3.5191145 -3.5191145 -3.5179750 :EIG00006: -3.5163715 -2.2577310 -2.2577060 -2.2564953 -2.2564062 :EIG00011: -2.2562561 -2.2562561 -2.2560123 -2.2560123 -2.2549095 :EIG00016: -2.2548675 -0.4891711 -0.3861730 0.0061391 0.1533028 :EIG00021: 0.1886527 0.1886527 0.2065075 0.2771647 0.2771647 :EIG00026: 0.2869881 0.3186240 0.3732460 0.3905366 0.3905366 :EIG00031: 0.4169656 0.4578501 0.5919126 0.5919126 0.6902311 :EIG00036: 0.7938357 0.7970777 0.8609873 0.8609873 0.8679765 :EIG00041: 1.1337076 1.1477102 1.1561380 1.3370743 1.3370743 :EIG00046: 1.3714772 1.4053422 1.4335781 1.4335781 1.4611335 :EIG00051: 1.5466658 1.5466658 1.6408610 1.6983218 1.7050241 :EIG00056: 1.7050241 1.7078399 1.7302900 1.7629021 1.8656452 :EIG00061: 1.9274988 1.9274988 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156145 0.211077 2.00000000 :BAN00023: 23 0.181913 0.225382 2.00000000 :BAN00024: 24 0.209996 0.292429 2.00000000 :BAN00025: 25 0.240502 0.292429 2.00000000 :BAN00026: 26 0.241085 0.324002 2.00000000 :BAN00027: 27 0.266210 0.330473 2.00000000 :BAN00028: 28 0.274635 0.373255 1.96388757 :BAN00029: 29 0.316273 0.401403 1.88539680 :BAN00030: 30 0.317271 0.414516 1.81810245 :BAN00031: 31 0.348009 0.472257 0.21470616 :BAN00032: 32 0.348569 0.485522 0.11790702 :BAN00033: 33 0.422260 0.591913 0.00000000 :BAN00034: 34 0.422366 0.591913 0.00000000 :BAN00035: 35 0.678758 0.857629 0.00000000 :BAN00036: 36 0.680088 0.877443 0.00000000 :BAN00037: 37 0.699871 0.914920 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86704 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4568 0.1826 6.2045 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.254559 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7553 9.9765 0.0152 0.6051 1.1502 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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 0.1501 1.7408 0.1779 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.435955 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038468348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418087063 Ry :2S 001: 2S -59.342401501 Ry :2PP001: 2P* -51.044526243 Ry :2P 001: 2P -50.127112343 Ry :3S 001: 3S -6.014633838 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.639 0.000 0.000 -851.639 :1S 002: 1S -2322.268231933 Ry :2S 002: 2S -355.324487838 Ry :2PP002: 2P* -332.849633289 Ry :2P 002: 2P -312.674693834 Ry :3S 002: 3S -70.068742717 Ry :3PP002: 3P* -60.830883491 Ry :3P 002: 3P -57.070575690 Ry :3DD002: 3D* -40.782442682 Ry :3D 002: 3D -39.996160274 Ry :4S 002: 4S -11.268161764 Ry :4PP002: 4P* -8.094400942 Ry :4P 002: 4P -7.380963944 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848066 0.000000 14883.084307 14888.932374 :RTO002: 2 114.719911 0.000000 226135.406935 226250.126846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007351 :DIS : CHARGE DISTANCE ( 0.0011957 for atom 1 spin 1) 0.0009654 :BIG check (qbig,qrms,qtot) 0.399D-03 0.702D-03 0.965D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001562 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001988 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 1.1267 Expected 0.1010 Next 0.0897 All 1.1337 :INFO : Bounds 0.498D-01 0.200D+00 0.111D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 1.127 PRED 0.101 NEXT 0.090 :INFO : DMIXM and Projections 0.498D-01 0.897D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.174D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.504D-03 |PRATT|= 0.612D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263794 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE260:260. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29248 *10**21 V / m**2 V20 TOT/SRF= -0.25329 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 0.14624 0.00000 0.00000 0.14624 0.00000 0.00000 0.00000 0.14624 0.00000 0.00000 0.14624 0.00000 0.00000 0.00000 -0.29248 0.00000 0.00000 -0.29248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10656E+00 :EFG002: EFG = -8.43746 *10**21 V / m**2 V20 TOT/SRF= -7.30705 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 4.21873 0.00000 0.00000 4.21873 0.00000 0.00000 0.00000 4.21873 0.00000 0.00000 4.21873 0.00000 0.00000 0.00000 -8.43746 0.00000 0.00000 -8.43746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.384 0.000 0.000 803.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382707E-03 :DEN : DENSITY INTEGRALS = -12809.147645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48841 0.64116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22178 -0.48841 -0.73337 v5,v5c,v5x 0.12967 0.64116 -0.51148 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01079 0.71223 -0.70144 v5,v5c,v5x 0.01079 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263516 -3.5263516 -3.5191105 -3.5191105 -3.5179733 :EIG00006: -3.5163698 -2.2577421 -2.2577171 -2.2565064 -2.2564174 :EIG00011: -2.2562673 -2.2562673 -2.2560234 -2.2560234 -2.2549207 :EIG00016: -2.2548787 -0.4891729 -0.3861762 0.0061412 0.1533109 :EIG00021: 0.1886571 0.1886571 0.2065167 0.2771663 0.2771663 :EIG00026: 0.2869902 0.3186275 0.3732532 0.3905387 0.3905387 :EIG00031: 0.4169713 0.4578460 0.5919084 0.5919084 0.6902333 :EIG00036: 0.7938382 0.7970766 0.8609910 0.8609910 0.8679760 :EIG00041: 1.1337075 1.1477096 1.1561348 1.3370793 1.3370793 :EIG00046: 1.3714710 1.4053370 1.4335725 1.4335725 1.4611347 :EIG00051: 1.5466634 1.5466634 1.6408612 1.6983173 1.7050228 :EIG00056: 1.7050228 1.7078441 1.7302880 1.7629073 1.8656476 :EIG00061: 1.9274988 1.9274988 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156148 0.211077 2.00000000 :BAN00023: 23 0.181913 0.225381 2.00000000 :BAN00024: 24 0.209994 0.292433 2.00000000 :BAN00025: 25 0.240508 0.292433 2.00000000 :BAN00026: 26 0.241091 0.324006 2.00000000 :BAN00027: 27 0.266219 0.330473 2.00000000 :BAN00028: 28 0.274642 0.373262 1.96389769 :BAN00029: 29 0.316280 0.401405 1.88535965 :BAN00030: 30 0.317278 0.414519 1.81809661 :BAN00031: 31 0.348014 0.472256 0.21473478 :BAN00032: 32 0.348574 0.485521 0.11791126 :BAN00033: 33 0.422262 0.591908 0.00000000 :BAN00034: 34 0.422367 0.591908 0.00000000 :BAN00035: 35 0.678758 0.857628 0.00000000 :BAN00036: 36 0.680087 0.877442 0.00000000 :BAN00037: 37 0.699871 0.914923 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86704 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2640 0.0328 2.1653 4.3535 0.0000 1.3533 1.1969 1.2979 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4568 0.1826 6.2044 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.255145 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7554 9.9765 0.0152 0.6051 1.1502 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1501 1.7409 0.1779 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.435405 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038572372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418099300 Ry :2S 001: 2S -59.342412282 Ry :2PP001: 2P* -51.044537407 Ry :2P 001: 2P -50.127123469 Ry :3S 001: 3S -6.014631521 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.768 0.000 0.000 -851.768 :1S 002: 1S -2322.268244862 Ry :2S 002: 2S -355.324500193 Ry :2PP002: 2P* -332.849645709 Ry :2P 002: 2P -312.674706231 Ry :3S 002: 3S -70.068754942 Ry :3PP002: 3P* -60.830895725 Ry :3P 002: 3P -57.070587915 Ry :3DD002: 3D* -40.782454896 Ry :3D 002: 3D -39.996172486 Ry :4S 002: 4S -11.268173468 Ry :4PP002: 4P* -8.094412577 Ry :4P 002: 4P -7.380975528 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847916 0.000000 14883.084599 14888.932515 :RTO002: 2 114.720116 0.000000 226135.406919 226250.127035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3973547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2742795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0241607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006805 :DIS : CHARGE DISTANCE ( 0.0011155 for atom 1 spin 1) 0.0008980 :BIG check (qbig,qrms,qtot) 0.372D-03 0.653D-03 0.898D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37597 DISTAN 0.0001474 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001857 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9392 Expected 0.0897 Next 0.0434 All 0.9352 :INFO : Bounds 0.532D-01 0.200D+00 0.230D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.475 RED 0.939 PRED 0.090 NEXT 0.043 :INFO : DMIXM and Projections 0.532D-01 0.434D-01 :DIRP : |BROYD|= 0.469D-03 |PRATT|= 0.170D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.610D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.384 0.000 0.000 -48.384 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 -48.384 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 -48.384000000 partial forces ------- FeTe.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28144 *10**21 V / m**2 V20 TOT/SRF= -0.24374 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 0.14072 0.00000 0.00000 0.14072 0.00000 0.00000 0.00000 0.14072 0.00000 0.00000 0.14072 0.00000 0.00000 0.00000 -0.28144 0.00000 0.00000 -0.28144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10654E+00 :EFG002: EFG = -8.42754 *10**21 V / m**2 V20 TOT/SRF= -7.29847 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 4.21377 0.00000 0.00000 4.21377 0.00000 0.00000 0.00000 4.21377 0.00000 0.00000 4.21377 0.00000 0.00000 0.00000 -8.42754 0.00000 0.00000 -8.42754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.316 0.000 0.000 804.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385643E-03 :DEN : DENSITY INTEGRALS = -12809.144378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48834 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22173 -0.48834 -0.73339 v5,v5c,v5x 0.12965 0.64112 -0.51147 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01080 0.71223 -0.70144 v5,v5c,v5x 0.01080 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263399 -3.5263399 -3.5190989 -3.5190989 -3.5179822 :EIG00006: -3.5163788 -2.2577729 -2.2577479 -2.2565373 -2.2564482 :EIG00011: -2.2562969 -2.2562969 -2.2560530 -2.2560530 -2.2549500 :EIG00016: -2.2549081 -0.4891802 -0.3861874 0.0061472 0.1533314 :EIG00021: 0.1886612 0.1886612 0.2065398 0.2771648 0.2771648 :EIG00026: 0.2869871 0.3186254 0.3732736 0.3905394 0.3905394 :EIG00031: 0.4169880 0.4578369 0.5918948 0.5918948 0.6902326 :EIG00036: 0.7938385 0.7970713 0.8610000 0.8610000 0.8679674 :EIG00041: 1.1337015 1.1477102 1.1561309 1.3370886 1.3370886 :EIG00046: 1.3714640 1.4053259 1.4335605 1.4335605 1.4611347 :EIG00051: 1.5466563 1.5466563 1.6408438 1.6983050 1.7050167 :EIG00056: 1.7050167 1.7078471 1.7302848 1.7629013 1.8656510 :EIG00061: 1.9275028 1.9275028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156155 0.211077 2.00000000 :BAN00023: 23 0.181910 0.225376 2.00000000 :BAN00024: 24 0.209989 0.292434 2.00000000 :BAN00025: 25 0.240519 0.292434 2.00000000 :BAN00026: 26 0.241100 0.324006 2.00000000 :BAN00027: 27 0.266238 0.330468 2.00000000 :BAN00028: 28 0.274653 0.373283 1.96392690 :BAN00029: 29 0.316291 0.401406 1.88521266 :BAN00030: 30 0.317293 0.414522 1.81809446 :BAN00031: 31 0.348019 0.472253 0.21484233 :BAN00032: 32 0.348578 0.485516 0.11792365 :BAN00033: 33 0.422263 0.591895 0.00000000 :BAN00034: 34 0.422368 0.591895 0.00000000 :BAN00035: 35 0.678750 0.857623 0.00000000 :BAN00036: 36 0.680079 0.877438 0.00000000 :BAN00037: 37 0.699873 0.914925 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86706 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5188 6.2639 0.0328 2.1653 4.3535 0.0000 1.3533 1.1968 1.2979 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4568 0.1826 6.2044 0.3029 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.260799 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7555 9.9765 0.0152 0.6052 1.1503 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1501 1.7409 0.1779 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.433406 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.039018033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418105494 Ry :2S 001: 2S -59.342427035 Ry :2PP001: 2P* -51.044551534 Ry :2P 001: 2P -50.127137639 Ry :3S 001: 3S -6.014628644 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.546 0.000 0.000 -852.546 :1S 002: 1S -2322.268280720 Ry :2S 002: 2S -355.324536263 Ry :2PP002: 2P* -332.849681643 Ry :2P 002: 2P -312.674742197 Ry :3S 002: 3S -70.068791588 Ry :3PP002: 3P* -60.830932369 Ry :3P 002: 3P -57.070624511 Ry :3DD002: 3D* -40.782491512 Ry :3D 002: 3D -39.996209096 Ry :4S 002: 4S -11.268205912 Ry :4PP002: 4P* -8.094444630 Ry :4P 002: 4P -7.381007289 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847597 0.000000 14883.084918 14888.932515 :RTO002: 2 114.720740 0.000000 226135.406337 226250.127077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2741477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005624 :DIS : CHARGE DISTANCE ( 0.0009422 for atom 1 spin 1) 0.0007523 :BIG check (qbig,qrms,qtot) 0.314D-03 0.549D-03 0.752D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37584 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001557 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.8265 Expected 0.0434 Next 0.1108 All 0.8366 :INFO : Bounds 0.636D-01 0.200D+00 0.903D+00 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 3.504 RED 0.826 PRED 0.043 NEXT 0.111 :INFO : DMIXM and Projections 0.636D-01 0.111D+00 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.167D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.614D-02 |PRATT|= 0.611D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4038080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.230 0.000 0.000 -48.230 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.230 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.230000000 partial forces ------- FeTe.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25828 *10**21 V / m**2 V20 TOT/SRF= -0.22368 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 0.12914 0.00000 0.00000 0.12914 0.00000 0.00000 0.00000 0.12914 0.00000 0.00000 0.12914 0.00000 0.00000 0.00000 -0.25828 0.00000 0.00000 -0.25828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.38281 *10**21 V / m**2 V20 TOT/SRF= -7.25973 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 4.19140 0.00000 0.00000 4.19140 0.00000 0.00000 0.00000 4.19140 0.00000 0.00000 4.19140 0.00000 0.00000 0.00000 -8.38281 0.00000 0.00000 -8.38281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.295 0.000 0.000 806.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396586E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396586E-03 :DEN : DENSITY INTEGRALS = -12809.129847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48803 0.64090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48803 -0.73346 v5,v5c,v5x 0.12946 0.64090 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71226 -0.70145 v5,v5c,v5x 0.01081 0.71226 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262888 -3.5262888 -3.5190488 -3.5190488 -3.5179794 :EIG00006: -3.5163762 -2.2579078 -2.2578827 -2.2566722 -2.2565831 :EIG00011: -2.2564305 -2.2564305 -2.2561866 -2.2561866 -2.2550836 :EIG00016: -2.2550417 -0.4892047 -0.3862284 0.0061736 0.1534302 :EIG00021: 0.1887056 0.1887056 0.2066508 0.2771776 0.2771776 :EIG00026: 0.2870011 0.3186534 0.3733644 0.3905592 0.3905592 :EIG00031: 0.4170599 0.4577883 0.5918411 0.5918411 0.6902528 :EIG00036: 0.7938615 0.7970545 0.8610444 0.8610444 0.8679518 :EIG00041: 1.1336922 1.1477057 1.1560967 1.3371450 1.3371450 :EIG00046: 1.3714007 1.4052655 1.4334955 1.4334955 1.4611467 :EIG00051: 1.5466255 1.5466255 1.6408206 1.6982490 1.7049977 :EIG00056: 1.7049977 1.7078890 1.7302631 1.7629384 1.8656772 :EIG00061: 1.9275082 1.9275082 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156190 0.211074 2.00000000 :BAN00023: 23 0.181912 0.225365 2.00000000 :BAN00024: 24 0.209972 0.292466 2.00000000 :BAN00025: 25 0.240572 0.292466 2.00000000 :BAN00026: 26 0.241166 0.324043 2.00000000 :BAN00027: 27 0.266343 0.330462 2.00000000 :BAN00028: 28 0.274728 0.373374 1.96405523 :BAN00029: 29 0.316367 0.401428 1.88468844 :BAN00030: 30 0.317378 0.414552 1.81804093 :BAN00031: 31 0.348067 0.472245 0.21523858 :BAN00032: 32 0.348626 0.485500 0.11797683 :BAN00033: 33 0.422279 0.591841 0.00000000 :BAN00034: 34 0.422383 0.591841 0.00000000 :BAN00035: 35 0.678735 0.857603 0.00000000 :BAN00036: 36 0.680062 0.877428 0.00000000 :BAN00037: 37 0.699875 0.914955 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5187 6.2634 0.0328 2.1653 4.3534 0.0000 1.3533 1.1964 1.2978 2.4158 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4567 0.1826 6.2039 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.273638 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7559 9.9765 0.0152 0.6053 1.1506 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1262 0.1501 1.7415 0.1779 0.0543 0.2615 0.0150 0.2939 :VZZ002: EFG INSIDE SPHERE 2 = -8.426218 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040444603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4898018383 = 26.1159970791 sum_i Sigma_oo(i)*n(i)/2= 81.5517274135 *n/2= 81.5203520272 :EORB -0.7394773033 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418217565 Ry :2S 001: 2S -59.342539719 Ry :2PP001: 2P* -51.044666496 Ry :2P 001: 2P -50.127252343 Ry :3S 001: 3S -6.014604809 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.374 0.000 0.000 -854.374 :1S 002: 1S -2322.268437425 Ry :2S 002: 2S -355.324688199 Ry :2PP002: 2P* -332.849833974 Ry :2P 002: 2P -312.674894376 Ry :3S 002: 3S -70.068943083 Ry :3PP002: 3P* -60.831083932 Ry :3P 002: 3P -57.070775932 Ry :3DD002: 3D* -40.782642874 Ry :3D 002: 3D -39.996360431 Ry :4S 002: 4S -11.268347810 Ry :4PP002: 4P* -8.094585462 Ry :4P 002: 4P -7.381147335 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845854 0.000000 14883.087857 14888.933711 :RTO002: 2 114.723181 0.000000 226135.405516 226250.128697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4038080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0000643 for atom 2 spin 1) 0.0000532 :BIG check (qbig,qrms,qtot) 0.214D-04 0.384D-04 0.532D-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 7.37576 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0000138 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.1799 Expected 0.1108 Next 0.9885 All 0.1047 :INFO : Bounds 0.127D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.223 RED 0.180 PRED 0.111 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.546D-04 |PRATT|= 0.581D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.101D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.263591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.079 0.000 0.000 -48.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.079000000 partial forces ------- FeTe.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25912 *10**21 V / m**2 V20 TOT/SRF= -0.22441 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 0.12956 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 -0.25912 0.00000 0.00000 -0.25912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.38265 *10**21 V / m**2 V20 TOT/SRF= -7.25959 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 4.19133 0.00000 0.00000 4.19133 0.00000 0.00000 0.00000 4.19133 0.00000 0.00000 4.19133 0.00000 0.00000 0.00000 -8.38265 0.00000 0.00000 -8.38265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.572 0.000 0.000 805.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396680E-03 :DEN : DENSITY INTEGRALS = -12809.130422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48802 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48802 -0.73346 v5,v5c,v5x 0.12945 0.64089 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70145 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262873 -3.5262873 -3.5190473 -3.5190473 -3.5179749 :EIG00006: -3.5163717 -2.2579036 -2.2578786 -2.2566681 -2.2565790 :EIG00011: -2.2564264 -2.2564264 -2.2561826 -2.2561826 -2.2550796 :EIG00016: -2.2550377 -0.4892026 -0.3862258 0.0061739 0.1534322 :EIG00021: 0.1887093 0.1887093 0.2066531 0.2771805 0.2771805 :EIG00026: 0.2870039 0.3186573 0.3733660 0.3905617 0.3905617 :EIG00031: 0.4170614 0.4577867 0.5918424 0.5918424 0.6902548 :EIG00036: 0.7938624 0.7970556 0.8610449 0.8610449 0.8679538 :EIG00041: 1.1336918 1.1477046 1.1560962 1.3371471 1.3371471 :EIG00046: 1.3713998 1.4052653 1.4334951 1.4334951 1.4611495 :EIG00051: 1.5466254 1.5466254 1.6408174 1.6982489 1.7049977 :EIG00056: 1.7049977 1.7078913 1.7302634 1.7629377 1.8656774 :EIG00061: 1.9275086 1.9275086 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156191 0.211074 2.00000000 :BAN00023: 23 0.181915 0.225367 2.00000000 :BAN00024: 24 0.209972 0.292470 2.00000000 :BAN00025: 25 0.240573 0.292470 2.00000000 :BAN00026: 26 0.241168 0.324047 2.00000000 :BAN00027: 27 0.266346 0.330464 2.00000000 :BAN00028: 28 0.274731 0.373375 1.96405722 :BAN00029: 29 0.316370 0.401430 1.88469405 :BAN00030: 30 0.317381 0.414555 1.81803560 :BAN00031: 31 0.348071 0.472246 0.21523528 :BAN00032: 32 0.348630 0.485501 0.11797784 :BAN00033: 33 0.422281 0.591842 0.00000000 :BAN00034: 34 0.422385 0.591842 0.00000000 :BAN00035: 35 0.678735 0.857602 0.00000000 :BAN00036: 36 0.680062 0.877428 0.00000000 :BAN00037: 37 0.699875 0.914957 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2052 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.339565 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2612 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.505269 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041534399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418220688 Ry :2S 001: 2S -59.342541428 Ry :2PP001: 2P* -51.044668450 Ry :2P 001: 2P -50.127254275 Ry :3S 001: 3S -6.014602446 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.836 0.000 0.000 -853.836 :1S 002: 1S -2322.268430189 Ry :2S 002: 2S -355.324681357 Ry :2PP002: 2P* -332.849827057 Ry :2P 002: 2P -312.674887482 Ry :3S 002: 3S -70.068936940 Ry :3PP002: 3P* -60.831077758 Ry :3P 002: 3P -57.070769795 Ry :3DD002: 3D* -40.782636646 Ry :3D 002: 3D -39.996354215 Ry :4S 002: 4S -11.268343129 Ry :4PP002: 4P* -8.094580892 Ry :4P 002: 4P -7.381142853 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844698 0.000000 14883.087910 14888.932609 :RTO002: 2 114.718390 0.000000 226135.405511 226250.123901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3966044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003363 :DIS : CHARGE DISTANCE ( 0.0008286 for atom 1 spin 1) 0.0005824 :BIG check (qbig,qrms,qtot) 0.276D-03 0.447D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37575 DISTAN 0.0000856 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0002291 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 11.9445 Expected 0.9885 Next 0.0690 All 13.5981 :INFO : Bounds 0.506D-01 0.200D+00 0.145D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.307 RED 11.944 PRED 0.988 NEXT 0.069 :INFO : DMIXM and Projections 0.506D-01 0.690D-01 :DIRP : |BROYD|= 0.328D-04 |PRATT|= 0.891D-04 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.693D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.264 0.000 0.000 -48.264 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.264 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.264000000 partial forces ------- FeTe.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25913 *10**21 V / m**2 V20 TOT/SRF= -0.22442 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 0.12957 0.00000 0.00000 0.12957 0.00000 0.00000 0.00000 0.12957 0.00000 0.00000 0.12957 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 = 0.10647E+00 :EFG002: EFG = -8.38360 *10**21 V / m**2 V20 TOT/SRF= -7.26041 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 4.19180 0.00000 0.00000 4.19180 0.00000 0.00000 0.00000 4.19180 0.00000 0.00000 4.19180 0.00000 0.00000 0.00000 -8.38360 0.00000 0.00000 -8.38360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.343 0.000 0.000 806.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396606E-03 :DEN : DENSITY INTEGRALS = -12809.130191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48803 0.64090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48803 -0.73346 v5,v5c,v5x 0.12946 0.64090 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70145 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262858 -3.5262858 -3.5190457 -3.5190457 -3.5179740 :EIG00006: -3.5163707 -2.2579055 -2.2578805 -2.2566699 -2.2565809 :EIG00011: -2.2564282 -2.2564282 -2.2561843 -2.2561843 -2.2550813 :EIG00016: -2.2550394 -0.4892041 -0.3862277 0.0061739 0.1534311 :EIG00021: 0.1887081 0.1887081 0.2066528 0.2771795 0.2771795 :EIG00026: 0.2870046 0.3186574 0.3733665 0.3905617 0.3905617 :EIG00031: 0.4170625 0.4577889 0.5918429 0.5918429 0.6902527 :EIG00036: 0.7938614 0.7970559 0.8610445 0.8610445 0.8679529 :EIG00041: 1.1336924 1.1477058 1.1560977 1.3371451 1.3371451 :EIG00046: 1.3714014 1.4052662 1.4334962 1.4334962 1.4611471 :EIG00051: 1.5466261 1.5466261 1.6408189 1.6982500 1.7049978 :EIG00056: 1.7049978 1.7078891 1.7302641 1.7629366 1.8656768 :EIG00061: 1.9275089 1.9275089 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156191 0.211075 2.00000000 :BAN00023: 23 0.181914 0.225366 2.00000000 :BAN00024: 24 0.209973 0.292468 2.00000000 :BAN00025: 25 0.240573 0.292468 2.00000000 :BAN00026: 26 0.241168 0.324047 2.00000000 :BAN00027: 27 0.266344 0.330465 2.00000000 :BAN00028: 28 0.274731 0.373376 1.96405653 :BAN00029: 29 0.316370 0.401430 1.88469265 :BAN00030: 30 0.317381 0.414554 1.81803792 :BAN00031: 31 0.348071 0.472247 0.21523353 :BAN00032: 32 0.348630 0.485502 0.11797938 :BAN00033: 33 0.422282 0.591843 0.00000000 :BAN00034: 34 0.422386 0.591843 0.00000000 :BAN00035: 35 0.678736 0.857603 0.00000000 :BAN00036: 36 0.680062 0.877429 0.00000000 :BAN00037: 37 0.699876 0.914956 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2052 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.339732 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2612 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.504984 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041569096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418219343 Ry :2S 001: 2S -59.342538206 Ry :2PP001: 2P* -51.044665419 Ry :2P 001: 2P -50.127251229 Ry :3S 001: 3S -6.014600790 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.410 0.000 0.000 -854.410 :1S 002: 1S -2322.268435617 Ry :2S 002: 2S -355.324686080 Ry :2PP002: 2P* -332.849831931 Ry :2P 002: 2P -312.674892311 Ry :3S 002: 3S -70.068940343 Ry :3PP002: 3P* -60.831081215 Ry :3P 002: 3P -57.070773200 Ry :3DD002: 3D* -40.782640206 Ry :3D 002: 3D -39.996357756 Ry :4S 002: 4S -11.268345249 Ry :4PP002: 4P* -8.094582945 Ry :4P 002: 4P -7.381144849 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844730 0.000000 14883.087894 14888.932623 :RTO002: 2 114.718581 0.000000 226135.405727 226250.124308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3966010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003350 :DIS : CHARGE DISTANCE ( 0.0008154 for atom 1 spin 1) 0.0005752 :BIG check (qbig,qrms,qtot) 0.272D-03 0.441D-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 7.37577 DISTAN 0.0000855 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0002265 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9933 Expected 0.0690 Next 0.0610 All 0.9886 :INFO : Bounds 0.512D-01 0.200D+00 0.164D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.386 RED 0.993 PRED 0.069 NEXT 0.061 :INFO : DMIXM and Projections 0.512D-01 0.610D-01 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.922D-04 ANGLE= 75.3 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.693D-03 ANGLE= 118.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.067 0.000 0.000 -48.067 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.067 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.067000000 partial forces ------- FeTe.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25786 *10**21 V / m**2 V20 TOT/SRF= -0.22331 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 0.12893 0.00000 0.00000 0.12893 0.00000 0.00000 0.00000 0.12893 0.00000 0.00000 0.12893 0.00000 0.00000 0.00000 -0.25786 0.00000 0.00000 -0.25786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10648E+00 :EFG002: EFG = -8.38204 *10**21 V / m**2 V20 TOT/SRF= -7.25906 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 4.19102 0.00000 0.00000 4.19102 0.00000 0.00000 0.00000 4.19102 0.00000 0.00000 4.19102 0.00000 0.00000 0.00000 -8.38204 0.00000 0.00000 -8.38204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.110 0.000 0.000 805.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396912E-03 :DEN : DENSITY INTEGRALS = -12809.130725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48802 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48802 -0.73346 v5,v5c,v5x 0.12945 0.64089 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262908 -3.5262908 -3.5190508 -3.5190508 -3.5179795 :EIG00006: -3.5163763 -2.2578998 -2.2578748 -2.2566643 -2.2565753 :EIG00011: -2.2564225 -2.2564225 -2.2561787 -2.2561787 -2.2550757 :EIG00016: -2.2550338 -0.4892013 -0.3862241 0.0061737 0.1534308 :EIG00021: 0.1887077 0.1887077 0.2066507 0.2771797 0.2771797 :EIG00026: 0.2870008 0.3186538 0.3733631 0.3905599 0.3905599 :EIG00031: 0.4170584 0.4577858 0.5918418 0.5918418 0.6902547 :EIG00036: 0.7938608 0.7970551 0.8610446 0.8610446 0.8679534 :EIG00041: 1.1336898 1.1477039 1.1560966 1.3371473 1.3371473 :EIG00046: 1.3714016 1.4052658 1.4334957 1.4334957 1.4611508 :EIG00051: 1.5466249 1.5466249 1.6408117 1.6982488 1.7049972 :EIG00056: 1.7049972 1.7078906 1.7302634 1.7629332 1.8656767 :EIG00061: 1.9275090 1.9275090 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156191 0.211073 2.00000000 :BAN00023: 23 0.181914 0.225367 2.00000000 :BAN00024: 24 0.209972 0.292468 2.00000000 :BAN00025: 25 0.240573 0.292468 2.00000000 :BAN00026: 26 0.241166 0.324043 2.00000000 :BAN00027: 27 0.266343 0.330461 2.00000000 :BAN00028: 28 0.274729 0.373372 1.96405509 :BAN00029: 29 0.316367 0.401429 1.88469904 :BAN00030: 30 0.317378 0.414554 1.81803668 :BAN00031: 31 0.348067 0.472244 0.21523471 :BAN00032: 32 0.348626 0.485500 0.11797449 :BAN00033: 33 0.422278 0.591842 0.00000000 :BAN00034: 34 0.422382 0.591842 0.00000000 :BAN00035: 35 0.678733 0.857602 0.00000000 :BAN00036: 36 0.680059 0.877428 0.00000000 :BAN00037: 37 0.699875 0.914956 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2052 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.339912 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2612 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.505523 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041537814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418222286 Ry :2S 001: 2S -59.342545279 Ry :2PP001: 2P* -51.044672058 Ry :2P 001: 2P -50.127257904 Ry :3S 001: 3S -6.014606461 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.490 0.000 0.000 -853.490 :1S 002: 1S -2322.268422943 Ry :2S 002: 2S -355.324675056 Ry :2PP002: 2P* -332.849820575 Ry :2P 002: 2P -312.674881053 Ry :3S 002: 3S -70.068931868 Ry :3PP002: 3P* -60.831072637 Ry :3P 002: 3P -57.070764716 Ry :3DD002: 3D* -40.782631450 Ry :3D 002: 3D -39.996349035 Ry :4S 002: 4S -11.268338925 Ry :4PP002: 4P* -8.094576741 Ry :4P 002: 4P -7.381138746 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844706 0.000000 14883.087864 14888.932571 :RTO002: 2 114.718179 0.000000 226135.405278 226250.123457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3965880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003545 :DIS : CHARGE DISTANCE ( 0.0008528 for atom 1 spin 1) 0.0006036 :BIG check (qbig,qrms,qtot) 0.284D-03 0.462D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37571 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0002320 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0100 Expected 0.0610 Next 0.0605 All 1.0240 :INFO : Bounds 0.500D-01 0.200D+00 0.165D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.473 RED 1.010 PRED 0.061 NEXT 0.060 :INFO : DMIXM and Projections 0.500D-01 0.605D-01 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.919D-04 ANGLE= 78.6 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.693D-03 ANGLE= 122.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.380 0.000 0.000 -48.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.380000000 partial forces ------- FeTe.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25641 *10**21 V / m**2 V20 TOT/SRF= -0.22206 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 0.12821 0.00000 0.00000 0.12821 0.00000 0.00000 0.00000 0.12821 0.00000 0.00000 0.12821 0.00000 0.00000 0.00000 -0.25641 0.00000 0.00000 -0.25641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10648E+00 :EFG002: EFG = -8.38109 *10**21 V / m**2 V20 TOT/SRF= -7.25824 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 4.19055 0.00000 0.00000 4.19055 0.00000 0.00000 0.00000 4.19055 0.00000 0.00000 4.19055 0.00000 0.00000 0.00000 -8.38109 0.00000 0.00000 -8.38109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.113 0.000 0.000 805.113 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4397162E-03 :DEN : DENSITY INTEGRALS = -12809.130667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48802 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48802 -0.73346 v5,v5c,v5x 0.12945 0.64089 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262919 -3.5262919 -3.5190519 -3.5190519 -3.5179833 :EIG00006: -3.5163801 -2.2578999 -2.2578749 -2.2566644 -2.2565754 :EIG00011: -2.2564226 -2.2564226 -2.2561787 -2.2561787 -2.2550757 :EIG00016: -2.2550338 -0.4892015 -0.3862244 0.0061736 0.1534305 :EIG00021: 0.1887060 0.1887060 0.2066498 0.2771784 0.2771784 :EIG00026: 0.2869983 0.3186508 0.3733625 0.3905585 0.3905585 :EIG00031: 0.4170575 0.4577856 0.5918408 0.5918408 0.6902539 :EIG00036: 0.7938597 0.7970543 0.8610445 0.8610445 0.8679523 :EIG00041: 1.1336886 1.1477040 1.1560970 1.3371469 1.3371469 :EIG00046: 1.3714028 1.4052660 1.4334959 1.4334959 1.4611506 :EIG00051: 1.5466245 1.5466245 1.6408086 1.6982485 1.7049967 :EIG00056: 1.7049967 1.7078895 1.7302634 1.7629303 1.8656763 :EIG00061: 1.9275095 1.9275095 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156190 0.211072 2.00000000 :BAN00023: 23 0.181913 0.225366 2.00000000 :BAN00024: 24 0.209971 0.292466 2.00000000 :BAN00025: 25 0.240572 0.292466 2.00000000 :BAN00026: 26 0.241164 0.324041 2.00000000 :BAN00027: 27 0.266342 0.330460 2.00000000 :BAN00028: 28 0.274727 0.373372 1.96405506 :BAN00029: 29 0.316365 0.401428 1.88469105 :BAN00030: 30 0.317376 0.414553 1.81803950 :BAN00031: 31 0.348065 0.472243 0.21524080 :BAN00032: 32 0.348624 0.485499 0.11797359 :BAN00033: 33 0.422276 0.591841 0.00000000 :BAN00034: 34 0.422381 0.591841 0.00000000 :BAN00035: 35 0.678731 0.857601 0.00000000 :BAN00036: 36 0.680058 0.877427 0.00000000 :BAN00037: 37 0.699875 0.914955 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2052 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.340697 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2612 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.505547 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041593298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418219217 Ry :2S 001: 2S -59.342544915 Ry :2PP001: 2P* -51.044671350 Ry :2P 001: 2P -50.127257226 Ry :3S 001: 3S -6.014608465 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.493 0.000 0.000 -853.493 :1S 002: 1S -2322.268422739 Ry :2S 002: 2S -355.324675185 Ry :2PP002: 2P* -332.849820639 Ry :2P 002: 2P -312.674881136 Ry :3S 002: 3S -70.068932323 Ry :3PP002: 3P* -60.831073081 Ry :3P 002: 3P -57.070765163 Ry :3DD002: 3D* -40.782631881 Ry :3D 002: 3D -39.996349469 Ry :4S 002: 4S -11.268339121 Ry :4PP002: 4P* -8.094576912 Ry :4P 002: 4P -7.381138900 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844713 0.000000 14883.087796 14888.932509 :RTO002: 2 114.718166 0.000000 226135.405148 226250.123314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3965764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003600 :DIS : CHARGE DISTANCE ( 0.0008647 for atom 1 spin 1) 0.0006124 :BIG check (qbig,qrms,qtot) 0.288D-03 0.468D-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 7.37568 DISTAN 0.0000850 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0002345 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0048 Expected 0.0605 Next 0.0589 All 1.0106 :INFO : Bounds 0.494D-01 0.200D+00 0.170D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 1.005 PRED 0.060 NEXT 0.059 :INFO : DMIXM and Projections 0.494D-01 0.589D-01 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.937D-04 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.694D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.380 0.000 0.000 -48.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.380000000 partial forces ------- FeTe.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25783 *10**21 V / m**2 V20 TOT/SRF= -0.22329 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 0.12892 0.00000 0.00000 0.12892 0.00000 0.00000 0.00000 0.12892 0.00000 0.00000 0.12892 0.00000 0.00000 0.00000 -0.25783 0.00000 0.00000 -0.25783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10648E+00 :EFG002: EFG = -8.38309 *10**21 V / m**2 V20 TOT/SRF= -7.25997 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 4.19155 0.00000 0.00000 4.19155 0.00000 0.00000 0.00000 4.19155 0.00000 0.00000 4.19155 0.00000 0.00000 0.00000 -8.38309 0.00000 0.00000 -8.38309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.277 0.000 0.000 805.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396940E-03 :DEN : DENSITY INTEGRALS = -12809.130700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48802 0.64089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48802 -0.73346 v5,v5c,v5x 0.12945 0.64089 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262895 -3.5262895 -3.5190495 -3.5190495 -3.5179771 :EIG00006: -3.5163739 -2.2579000 -2.2578750 -2.2566645 -2.2565755 :EIG00011: -2.2564224 -2.2564224 -2.2561785 -2.2561785 -2.2550755 :EIG00016: -2.2550336 -0.4892014 -0.3862244 0.0061742 0.1534315 :EIG00021: 0.1887089 0.1887089 0.2066521 0.2771804 0.2771804 :EIG00026: 0.2870025 0.3186557 0.3733641 0.3905610 0.3905610 :EIG00031: 0.4170599 0.4577861 0.5918420 0.5918420 0.6902544 :EIG00036: 0.7938601 0.7970557 0.8610450 0.8610450 0.8679536 :EIG00041: 1.1336896 1.1477040 1.1560973 1.3371475 1.3371475 :EIG00046: 1.3714020 1.4052658 1.4334957 1.4334957 1.4611508 :EIG00051: 1.5466250 1.5466250 1.6408100 1.6982490 1.7049970 :EIG00056: 1.7049970 1.7078904 1.7302638 1.7629316 1.8656764 :EIG00061: 1.9275096 1.9275096 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156191 0.211074 2.00000000 :BAN00023: 23 0.181915 0.225367 2.00000000 :BAN00024: 24 0.209972 0.292469 2.00000000 :BAN00025: 25 0.240573 0.292469 2.00000000 :BAN00026: 26 0.241167 0.324045 2.00000000 :BAN00027: 27 0.266344 0.330463 2.00000000 :BAN00028: 28 0.274730 0.373373 1.96405587 :BAN00029: 29 0.316368 0.401430 1.88470138 :BAN00030: 30 0.317379 0.414555 1.81803388 :BAN00031: 31 0.348069 0.472245 0.21523330 :BAN00032: 32 0.348628 0.485501 0.11797558 :BAN00033: 33 0.422280 0.591842 0.00000000 :BAN00034: 34 0.422384 0.591842 0.00000000 :BAN00035: 35 0.678732 0.857602 0.00000000 :BAN00036: 36 0.680059 0.877428 0.00000000 :BAN00037: 37 0.699876 0.914956 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2052 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.339572 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2612 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.505270 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041494140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418227524 Ry :2S 001: 2S -59.342547714 Ry :2PP001: 2P* -51.044674902 Ry :2P 001: 2P -50.127260711 Ry :3S 001: 3S -6.014604799 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.620 0.000 0.000 -853.620 :1S 002: 1S -2322.268423239 Ry :2S 002: 2S -355.324675315 Ry :2PP002: 2P* -332.849820848 Ry :2P 002: 2P -312.674881322 Ry :3S 002: 3S -70.068931928 Ry :3PP002: 3P* -60.831072705 Ry :3P 002: 3P -57.070764776 Ry :3DD002: 3D* -40.782631538 Ry :3D 002: 3D -39.996349121 Ry :4S 002: 4S -11.268338892 Ry :4PP002: 4P* -8.094576711 Ry :4P 002: 4P -7.381138718 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844694 0.000000 14883.087943 14888.932636 :RTO002: 2 114.718185 0.000000 226135.405368 226250.123553 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3966011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0242992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003507 :DIS : CHARGE DISTANCE ( 0.0008399 for atom 1 spin 1) 0.0005953 :BIG check (qbig,qrms,qtot) 0.280D-03 0.455D-03 0.595D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37572 DISTAN 0.0000834 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002288 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9784 Expected 0.0589 Next 0.0583 All 0.9756 :INFO : Bounds 0.507D-01 0.200D+00 0.172D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 0.978 PRED 0.059 NEXT 0.058 :INFO : DMIXM and Projections 0.507D-01 0.583D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.975D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.687D-03 |PRATT|= 0.694D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.343 0.000 0.000 -48.343 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 -48.343 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 -48.343000000 partial forces ------- FeTe.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25838 *10**21 V / m**2 V20 TOT/SRF= -0.22376 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 0.12919 0.00000 0.00000 0.12919 0.00000 0.00000 0.00000 0.12919 0.00000 0.00000 0.12919 0.00000 0.00000 0.00000 -0.25838 0.00000 0.00000 -0.25838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10648E+00 :EFG002: EFG = -8.38782 *10**21 V / m**2 V20 TOT/SRF= -7.26406 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 4.19391 0.00000 0.00000 4.19391 0.00000 0.00000 0.00000 4.19391 0.00000 0.00000 4.19391 0.00000 0.00000 0.00000 -8.38782 0.00000 0.00000 -8.38782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.793 0.000 0.000 804.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396551E-03 :DEN : DENSITY INTEGRALS = -12809.131214 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48801 0.64088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22147 -0.48801 -0.73346 v5,v5c,v5x 0.12945 0.64088 -0.51143 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262810 -3.5262810 -3.5190409 -3.5190409 -3.5179625 :EIG00006: -3.5163593 -2.2578998 -2.2578747 -2.2566643 -2.2565753 :EIG00011: -2.2564210 -2.2564210 -2.2561771 -2.2561771 -2.2550737 :EIG00016: -2.2550318 -0.4892002 -0.3862231 0.0061760 0.1534367 :EIG00021: 0.1887171 0.1887171 0.2066607 0.2771860 0.2771860 :EIG00026: 0.2870121 0.3186671 0.3733711 0.3905677 0.3905677 :EIG00031: 0.4170688 0.4577853 0.5918446 0.5918446 0.6902561 :EIG00036: 0.7938613 0.7970587 0.8610468 0.8610468 0.8679558 :EIG00041: 1.1336902 1.1477035 1.1560981 1.3371503 1.3371503 :EIG00046: 1.3714010 1.4052651 1.4334948 1.4334948 1.4611528 :EIG00051: 1.5466254 1.5466254 1.6408059 1.6982491 1.7049967 :EIG00056: 1.7049967 1.7078929 1.7302655 1.7629297 1.8656767 :EIG00061: 1.9275112 1.9275112 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156194 0.211076 2.00000000 :BAN00023: 23 0.181919 0.225369 2.00000000 :BAN00024: 24 0.209975 0.292477 2.00000000 :BAN00025: 25 0.240574 0.292477 2.00000000 :BAN00026: 26 0.241176 0.324057 2.00000000 :BAN00027: 27 0.266352 0.330469 2.00000000 :BAN00028: 28 0.274739 0.373380 1.96406234 :BAN00029: 29 0.316378 0.401436 1.88470352 :BAN00030: 30 0.317388 0.414560 1.81801811 :BAN00031: 31 0.348081 0.472250 0.21522827 :BAN00032: 32 0.348639 0.485505 0.11798199 :BAN00033: 33 0.422288 0.591845 0.00000000 :BAN00034: 34 0.422392 0.591845 0.00000000 :BAN00035: 35 0.678734 0.857602 0.00000000 :BAN00036: 36 0.680060 0.877429 0.00000000 :BAN00037: 37 0.699878 0.914958 0.00000000 Energy to separate low and high energystates: -0.04382 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2647 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2051 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.337724 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1508 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7411 0.1779 0.0542 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.504541 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041188449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418228609 Ry :2S 001: 2S -59.342544023 Ry :2PP001: 2P* -51.044671919 Ry :2P 001: 2P -50.127257665 Ry :3S 001: 3S -6.014594233 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.275 0.000 0.000 -853.275 :1S 002: 1S -2322.268420273 Ry :2S 002: 2S -355.324672975 Ry :2PP002: 2P* -332.849818400 Ry :2P 002: 2P -312.674878908 Ry :3S 002: 3S -70.068930194 Ry :3PP002: 3P* -60.831070947 Ry :3P 002: 3P -57.070763039 Ry :3DD002: 3D* -40.782629754 Ry :3D 002: 3D -39.996347344 Ry :4S 002: 4S -11.268337630 Ry :4PP002: 4P* -8.094575483 Ry :4P 002: 4P -7.381137518 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844634 0.000000 14883.088068 14888.932702 :RTO002: 2 114.718074 0.000000 226135.405461 226250.123535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3966792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003292 :DIS : CHARGE DISTANCE ( 0.0007820 for atom 1 spin 1) 0.0005556 :BIG check (qbig,qrms,qtot) 0.261D-03 0.424D-03 0.556D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37573 DISTAN 0.0000781 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002142 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.9364 Expected 0.0583 Next 0.0627 All 0.9362 :INFO : Bounds 0.541D-01 0.200D+00 0.159D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 0.936 PRED 0.058 NEXT 0.063 :INFO : DMIXM and Projections 0.541D-01 0.627D-01 :DIRP : |BROYD|= 0.560D-04 |PRATT|= 0.101D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.695D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.482 0.000 0.000 -48.482 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.482 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.482000000 partial forces ------- FeTe.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40856E+00 :EFG001: EFG = -0.25869 *10**21 V / m**2 V20 TOT/SRF= -0.22403 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 0.12935 0.00000 0.00000 0.12935 0.00000 0.00000 0.00000 0.12935 0.00000 0.00000 0.12935 0.00000 0.00000 0.00000 -0.25869 0.00000 0.00000 -0.25869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.39000 *10**21 V / m**2 V20 TOT/SRF= -7.26595 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 4.19500 0.00000 0.00000 4.19500 0.00000 0.00000 0.00000 4.19500 0.00000 0.00000 4.19500 0.00000 0.00000 0.00000 -8.39000 0.00000 0.00000 -8.39000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.485 0.000 0.000 804.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396364E-03 :DEN : DENSITY INTEGRALS = -12809.131457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48801 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22146 -0.48801 -0.73346 v5,v5c,v5x 0.12944 0.64087 -0.51143 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262771 -3.5262771 -3.5190371 -3.5190371 -3.5179551 :EIG00006: -3.5163519 -2.2578999 -2.2578749 -2.2566644 -2.2565754 :EIG00011: -2.2564206 -2.2564206 -2.2561767 -2.2561767 -2.2550732 :EIG00016: -2.2550313 -0.4891995 -0.3862224 0.0061767 0.1534391 :EIG00021: 0.1887212 0.1887212 0.2066645 0.2771888 0.2771888 :EIG00026: 0.2870168 0.3186728 0.3733742 0.3905709 0.3905709 :EIG00031: 0.4170727 0.4577847 0.5918457 0.5918457 0.6902571 :EIG00036: 0.7938619 0.7970602 0.8610475 0.8610475 0.8679571 :EIG00041: 1.1336905 1.1477032 1.1560983 1.3371517 1.3371517 :EIG00046: 1.3714002 1.4052648 1.4334943 1.4334943 1.4611540 :EIG00051: 1.5466254 1.5466254 1.6408040 1.6982490 1.7049966 :EIG00056: 1.7049966 1.7078942 1.7302662 1.7629289 1.8656769 :EIG00061: 1.9275120 1.9275120 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156195 0.211078 2.00000000 :BAN00023: 23 0.181921 0.225370 2.00000000 :BAN00024: 24 0.209976 0.292480 2.00000000 :BAN00025: 25 0.240575 0.292480 2.00000000 :BAN00026: 26 0.241181 0.324062 2.00000000 :BAN00027: 27 0.266356 0.330472 2.00000000 :BAN00028: 28 0.274743 0.373383 1.96406579 :BAN00029: 29 0.316383 0.401439 1.88471018 :BAN00030: 30 0.317393 0.414563 1.81801190 :BAN00031: 31 0.348086 0.472252 0.21522635 :BAN00032: 32 0.348645 0.485506 0.11798578 :BAN00033: 33 0.422292 0.591846 0.00000000 :BAN00034: 34 0.422396 0.591846 0.00000000 :BAN00035: 35 0.678734 0.857603 0.00000000 :BAN00036: 36 0.680061 0.877429 0.00000000 :BAN00037: 37 0.699879 0.914960 0.00000000 Energy to separate low and high energystates: -0.04382 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4497 6.5186 6.2646 0.0328 2.1652 4.3534 0.0000 1.3552 1.1932 1.3000 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2051 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.336664 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1502 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: 1.1508 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1503 1.7412 0.1779 0.0542 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.504228 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041048971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418226554 Ry :2S 001: 2S -59.342540887 Ry :2PP001: 2P* -51.044668952 Ry :2P 001: 2P -50.127254683 Ry :3S 001: 3S -6.014589221 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.053 0.000 0.000 -853.053 :1S 002: 1S -2322.268419234 Ry :2S 002: 2S -355.324672260 Ry :2PP002: 2P* -332.849817628 Ry :2P 002: 2P -312.674878152 Ry :3S 002: 3S -70.068929811 Ry :3PP002: 3P* -60.831070550 Ry :3P 002: 3P -57.070762652 Ry :3DD002: 3D* -40.782629341 Ry :3D 002: 3D -39.996346936 Ry :4S 002: 4S -11.268337375 Ry :4PP002: 4P* -8.094575234 Ry :4P 002: 4P -7.381137275 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844604 0.000000 14883.088098 14888.932703 :RTO002: 2 114.718021 0.000000 226135.405481 226250.123502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3967164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003186 :DIS : CHARGE DISTANCE ( 0.0007559 for atom 1 spin 1) 0.0005372 :BIG check (qbig,qrms,qtot) 0.252D-03 0.410D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37573 DISTAN 0.0000757 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0002073 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9682 Expected 0.0627 Next 0.0648 All 0.9677 :INFO : Bounds 0.559D-01 0.200D+00 0.154D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 0.968 PRED 0.063 NEXT 0.065 :INFO : DMIXM and Projections 0.559D-01 0.648D-01 :DIRP : |BROYD|= 0.788D-04 |PRATT|= 0.105D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.462D-03 |PRATT|= 0.695D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.568 0.000 0.000 -48.568 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.568000000 partial forces ------- FeTe.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40856E+00 :EFG001: EFG = -0.25956 *10**21 V / m**2 V20 TOT/SRF= -0.22479 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 0.12978 0.00000 0.00000 0.12978 0.00000 0.00000 0.00000 0.12978 0.00000 0.00000 0.12978 0.00000 0.00000 0.00000 -0.25956 0.00000 0.00000 -0.25956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.39309 *10**21 V / m**2 V20 TOT/SRF= -7.26863 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 4.19655 0.00000 0.00000 4.19655 0.00000 0.00000 0.00000 4.19655 0.00000 0.00000 4.19655 0.00000 0.00000 0.00000 -8.39309 0.00000 0.00000 -8.39309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.349 0.000 0.000 804.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396174E-03 :DEN : DENSITY INTEGRALS = -12809.131558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48801 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22146 -0.48801 -0.73345 v5,v5c,v5x 0.12944 0.64087 -0.51143 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01081 0.71225 -0.70144 v5,v5c,v5x 0.01081 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262728 -3.5262728 -3.5190327 -3.5190327 -3.5179435 :EIG00006: -3.5163403 -2.2579018 -2.2578768 -2.2566664 -2.2565773 :EIG00011: -2.2564218 -2.2564218 -2.2561780 -2.2561780 -2.2550744 :EIG00016: -2.2550324 -0.4891994 -0.3862224 0.0061774 0.1534411 :EIG00021: 0.1887265 0.1887265 0.2066685 0.2771922 0.2771922 :EIG00026: 0.2870241 0.3186814 0.3733771 0.3905754 0.3905754 :EIG00031: 0.4170768 0.4577840 0.5918473 0.5918473 0.6902577 :EIG00036: 0.7938621 0.7970626 0.8610481 0.8610481 0.8679590 :EIG00041: 1.1336912 1.1477030 1.1560988 1.3371533 1.3371533 :EIG00046: 1.3713992 1.4052643 1.4334937 1.4334937 1.4611549 :EIG00051: 1.5466253 1.5466253 1.6408021 1.6982491 1.7049965 :EIG00056: 1.7049965 1.7078957 1.7302669 1.7629278 1.8656768 :EIG00061: 1.9275130 1.9275130 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156196 0.211079 2.00000000 :BAN00023: 23 0.181924 0.225371 2.00000000 :BAN00024: 24 0.209978 0.292485 2.00000000 :BAN00025: 25 0.240576 0.292485 2.00000000 :BAN00026: 26 0.241187 0.324071 2.00000000 :BAN00027: 27 0.266360 0.330477 2.00000000 :BAN00028: 28 0.274749 0.373386 1.96406837 :BAN00029: 29 0.316390 0.401443 1.88472740 :BAN00030: 30 0.317398 0.414567 1.81800073 :BAN00031: 31 0.348094 0.472255 0.21521422 :BAN00032: 32 0.348653 0.485509 0.11798928 :BAN00033: 33 0.422298 0.591847 0.00000000 :BAN00034: 34 0.422402 0.591847 0.00000000 :BAN00035: 35 0.678735 0.857603 0.00000000 :BAN00036: 36 0.680062 0.877430 0.00000000 :BAN00037: 37 0.699880 0.914961 0.00000000 Energy to separate low and high energystates: -0.04382 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2646 0.0328 2.1652 4.3534 0.0000 1.3551 1.1932 1.3000 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2051 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.334548 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9765 0.0152 0.6054 1.1503 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: 1.1508 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1504 1.7412 0.1779 0.0542 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.503733 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040906136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418222198 Ry :2S 001: 2S -59.342535584 Ry :2PP001: 2P* -51.044663793 Ry :2P 001: 2P -50.127249511 Ry :3S 001: 3S -6.014582416 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.964 0.000 0.000 -852.964 :1S 002: 1S -2322.268421733 Ry :2S 002: 2S -355.324674778 Ry :2PP002: 2P* -332.849820150 Ry :2P 002: 2P -312.674880674 Ry :3S 002: 3S -70.068932096 Ry :3PP002: 3P* -60.831072846 Ry :3P 002: 3P -57.070764933 Ry :3DD002: 3D* -40.782631666 Ry :3D 002: 3D -39.996349256 Ry :4S 002: 4S -11.268339080 Ry :4PP002: 4P* -8.094576900 Ry :4P 002: 4P -7.381138910 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844566 0.000000 14883.088122 14888.932689 :RTO002: 2 114.718037 0.000000 226135.405595 226250.123632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3967640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003013 :DIS : CHARGE DISTANCE ( 0.0007187 for atom 1 spin 1) 0.0005100 :BIG check (qbig,qrms,qtot) 0.240D-03 0.390D-03 0.510D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37574 DISTAN 0.0000718 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001968 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9492 Expected 0.0648 Next 0.0618 All 0.9495 :INFO : Bounds 0.589D-01 0.200D+00 0.162D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.148 RED 0.949 PRED 0.065 NEXT 0.062 :INFO : DMIXM and Projections 0.589D-01 0.618D-01 :DIRP : |BROYD|= 0.627D-03 |PRATT|= 0.109D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.364D-02 |PRATT|= 0.696D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273697 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE271:271. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26849 *10**21 V / m**2 V20 TOT/SRF= -0.23252 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 0.13425 0.00000 0.00000 0.13425 0.00000 0.00000 0.00000 0.13425 0.00000 0.00000 0.13425 0.00000 0.00000 0.00000 -0.26849 0.00000 0.00000 -0.26849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.41733 *10**21 V / m**2 V20 TOT/SRF= -7.28963 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 4.20867 0.00000 0.00000 4.20867 0.00000 0.00000 0.00000 4.20867 0.00000 0.00000 4.20867 0.00000 0.00000 0.00000 -8.41733 0.00000 0.00000 -8.41733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.417 0.000 0.000 804.417 :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 0.4394775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394775E-03 :DEN : DENSITY INTEGRALS = -12809.131864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48799 0.64083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22143 -0.48799 -0.73344 v5,v5c,v5x 0.12941 0.64083 -0.51142 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01081 0.71224 -0.70143 v5,v5c,v5x 0.01081 0.71224 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262410 -3.5262410 -3.5190007 -3.5190007 -3.5178504 :EIG00006: -3.5162470 -2.2579192 -2.2578942 -2.2566837 -2.2565946 :EIG00011: -2.2564343 -2.2564343 -2.2561904 -2.2561904 -2.2550859 :EIG00016: -2.2550440 -0.4892005 -0.3862248 0.0061830 0.1534538 :EIG00021: 0.1887670 0.1887670 0.2066966 0.2772179 0.2772179 :EIG00026: 0.2870820 0.3187495 0.3733969 0.3906102 0.3906102 :EIG00031: 0.4171063 0.4577813 0.5918599 0.5918599 0.6902606 :EIG00036: 0.7938622 0.7970817 0.8610525 0.8610525 0.8679744 :EIG00041: 1.1336979 1.1477024 1.1561034 1.3371633 1.3371633 :EIG00046: 1.3713912 1.4052606 1.4334891 1.4334891 1.4611604 :EIG00051: 1.5466252 1.5466252 1.6407922 1.6982513 1.7049963 :EIG00056: 1.7049963 1.7079056 1.7302720 1.7629207 1.8656760 :EIG00061: 1.9275206 1.9275206 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156202 0.211090 2.00000000 :BAN00023: 23 0.181944 0.225377 2.00000000 :BAN00024: 24 0.209992 0.292522 2.00000000 :BAN00025: 25 0.240580 0.292522 2.00000000 :BAN00026: 26 0.241232 0.324137 2.00000000 :BAN00027: 27 0.266390 0.330516 2.00000000 :BAN00028: 28 0.274794 0.373406 1.96408358 :BAN00029: 29 0.316439 0.401474 1.88488630 :BAN00030: 30 0.317437 0.414596 1.81791364 :BAN00031: 31 0.348155 0.472278 0.21510147 :BAN00032: 32 0.348713 0.485528 0.11801499 :BAN00033: 33 0.422343 0.591860 0.00000000 :BAN00034: 34 0.422447 0.591860 0.00000000 :BAN00035: 35 0.678745 0.857606 0.00000000 :BAN00036: 36 0.680071 0.877433 0.00000000 :BAN00037: 37 0.699888 0.914970 0.00000000 Energy to separate low and high energystates: -0.04382 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86716 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2643 0.0328 2.1652 4.3534 0.0000 1.3550 1.1933 1.3000 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1295 0.4566 0.1826 6.2048 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.316784 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7558 9.9765 0.0152 0.6054 1.1504 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: 1.1508 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1261 0.1504 1.7413 0.1779 0.0542 0.2613 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.499748 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.039876951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418197354 Ry :2S 001: 2S -59.342498082 Ry :2PP001: 2P* -51.044628051 Ry :2P 001: 2P -50.127213612 Ry :3S 001: 3S -6.014529589 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.117 0.000 0.000 -853.117 :1S 002: 1S -2322.268448331 Ry :2S 002: 2S -355.324699980 Ry :2PP002: 2P* -332.849845687 Ry :2P 002: 2P -312.674906111 Ry :3S 002: 3S -70.068953394 Ry :3PP002: 3P* -60.831094310 Ry :3P 002: 3P -57.070786218 Ry :3DD002: 3D* -40.782653486 Ry :3D 002: 3D -39.996371014 Ry :4S 002: 4S -11.268355043 Ry :4PP002: 4P* -8.094592531 Ry :4P 002: 4P -7.381154273 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844291 0.000000 14883.088417 14888.932707 :RTO002: 2 114.718395 0.000000 226135.406849 226250.125244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3971212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2740424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001624 :DIS : CHARGE DISTANCE ( 0.0004202 for atom 1 spin 1) 0.0002913 :BIG check (qbig,qrms,qtot) 0.140D-03 0.225D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37585 DISTAN 0.0000419 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001137 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.5806 Expected 0.0618 Next 0.1064 All 0.5782 :INFO : Bounds 0.102D+00 0.200D+00 0.940D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 5.092 RED 0.581 PRED 0.062 NEXT 0.106 :INFO : DMIXM and Projections 0.102D+00 0.106D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.135D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.502D-02 |PRATT|= 0.700D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.700 0.000 0.000 -48.700 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 -48.700 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 -48.700000000 partial forces ------- FeTe.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28059 *10**21 V / m**2 V20 TOT/SRF= -0.24300 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 0.14029 0.00000 0.00000 0.14029 0.00000 0.00000 0.00000 0.14029 0.00000 0.00000 0.14029 0.00000 0.00000 0.00000 -0.28059 0.00000 0.00000 -0.28059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44993 *10**21 V / m**2 V20 TOT/SRF= -7.31785 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 4.22496 0.00000 0.00000 4.22496 0.00000 0.00000 0.00000 4.22496 0.00000 0.00000 4.22496 0.00000 0.00000 0.00000 -8.44993 0.00000 0.00000 -8.44993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.164 0.000 0.000 804.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392984E-03 :DEN : DENSITY INTEGRALS = -12809.133009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22139 -0.48797 -0.73342 v5,v5c,v5x 0.12938 0.64078 -0.51141 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261955 -3.5261955 -3.5189549 -3.5189549 -3.5177214 :EIG00006: -3.5161179 -2.2579384 -2.2579133 -2.2567027 -2.2566137 :EIG00011: -2.2564468 -2.2564468 -2.2562030 -2.2562030 -2.2550974 :EIG00016: -2.2550555 -0.4892006 -0.3862264 0.0061909 0.1534727 :EIG00021: 0.1888242 0.1888242 0.2067369 0.2772546 0.2772546 :EIG00026: 0.2871625 0.3188443 0.3734260 0.3906592 0.3906592 :EIG00031: 0.4171486 0.4577773 0.5918784 0.5918784 0.6902656 :EIG00036: 0.7938632 0.7971084 0.8610588 0.8610588 0.8679964 :EIG00041: 1.1337071 1.1477011 1.1561097 1.3371778 1.3371778 :EIG00046: 1.3713806 1.4052561 1.4334833 1.4334833 1.4611692 :EIG00051: 1.5466255 1.5466255 1.6407774 1.6982545 1.7049963 :EIG00056: 1.7049963 1.7079203 1.7302796 1.7629108 1.8656750 :EIG00061: 1.9275312 1.9275312 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181973 0.225387 2.00000000 :BAN00024: 24 0.210011 0.292574 2.00000000 :BAN00025: 25 0.240587 0.292574 2.00000000 :BAN00026: 26 0.241296 0.324229 2.00000000 :BAN00027: 27 0.266433 0.330570 2.00000000 :BAN00028: 28 0.274856 0.373435 1.96410627 :BAN00029: 29 0.316508 0.401518 1.88509859 :BAN00030: 30 0.317493 0.414636 1.81779348 :BAN00031: 31 0.348240 0.472310 0.21495007 :BAN00032: 32 0.348798 0.485556 0.11805158 :BAN00033: 33 0.422405 0.591878 0.00000000 :BAN00034: 34 0.422509 0.591878 0.00000000 :BAN00035: 35 0.678758 0.857610 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914984 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5185 6.2638 0.0328 2.1652 4.3534 0.0000 1.3547 1.1935 1.3001 2.4155 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1296 0.4566 0.1827 6.2043 0.3031 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.292565 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6055 1.1505 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: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1261 0.1504 1.7415 0.1779 0.0542 0.2614 0.0150 0.2939 :VZZ002: EFG INSIDE SPHERE 2 = -8.494444 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.038316851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.505282532 = 26.1187462385 sum_i Sigma_oo(i)*n(i)/2= 81.5688864025 *n/2= 81.5961935492 :EORB -0.748350182174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418164784 Ry :2S 001: 2S -59.342446418 Ry :2PP001: 2P* -51.044579020 Ry :2P 001: 2P -50.127164345 Ry :3S 001: 3S -6.014455485 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.064 0.000 0.000 -853.064 :1S 002: 1S -2322.268474481 Ry :2S 002: 2S -355.324724895 Ry :2PP002: 2P* -332.849870912 Ry :2P 002: 2P -312.674931244 Ry :3S 002: 3S -70.068974536 Ry :3PP002: 3P* -60.831115611 Ry :3P 002: 3P -57.070807352 Ry :3DD002: 3D* -40.782675139 Ry :3D 002: 3D -39.996392608 Ry :4S 002: 4S -11.268371502 Ry :4PP002: 4P* -8.094608703 Ry :4P 002: 4P -7.381170213 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843908 0.000000 14883.088828 14888.932736 :RTO002: 2 114.718700 0.000000 226135.408256 226250.126956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3976260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0000362 for atom 1 spin 1) 0.0000343 :BIG check (qbig,qrms,qtot) 0.121D-04 0.243D-04 0.343D-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 7.37600 DISTAN 0.0000108 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000092 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.1910 Expected 0.1064 Next 0.9025 All 0.0916 :INFO : Bounds 0.200D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.574 RED 0.191 PRED 0.106 NEXT 0.902 :INFO : DMIXM and Projections 0.111D+00 0.902D+00 :DIRP : |BROYD|= 0.623D-04 |PRATT|= 0.340D-04 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.695D-04 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.900 0.000 0.000 -48.900 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 -48.900 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 -48.900000000 partial forces ------- FeTe.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28086 *10**21 V / m**2 V20 TOT/SRF= -0.24324 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 0.14043 0.00000 0.00000 0.14043 0.00000 0.00000 0.00000 0.14043 0.00000 0.00000 0.14043 0.00000 0.00000 0.00000 -0.28086 0.00000 0.00000 -0.28086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44877 *10**21 V / m**2 V20 TOT/SRF= -7.31685 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 4.22439 0.00000 0.00000 4.22439 0.00000 0.00000 0.00000 4.22439 0.00000 0.00000 4.22439 0.00000 0.00000 0.00000 -8.44877 0.00000 0.00000 -8.44877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.000 0.000 0.000 804.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393227E-03 :DEN : DENSITY INTEGRALS = -12809.133617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22139 -0.48797 -0.73341 v5,v5c,v5x 0.12938 0.64078 -0.51140 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261956 -3.5261956 -3.5189550 -3.5189550 -3.5177201 :EIG00006: -3.5161166 -2.2579342 -2.2579092 -2.2566985 -2.2566095 :EIG00011: -2.2564431 -2.2564431 -2.2561992 -2.2561992 -2.2550939 :EIG00016: -2.2550519 -0.4891995 -0.3862250 0.0061907 0.1534726 :EIG00021: 0.1888251 0.1888251 0.2067367 0.2772554 0.2772554 :EIG00026: 0.2871634 0.3188455 0.3734258 0.3906599 0.3906599 :EIG00031: 0.4171482 0.4577773 0.5918795 0.5918795 0.6902664 :EIG00036: 0.7938634 0.7971091 0.8610588 0.8610588 0.8679977 :EIG00041: 1.1337074 1.1477009 1.1561097 1.3371782 1.3371782 :EIG00046: 1.3713807 1.4052567 1.4334838 1.4334838 1.4611704 :EIG00051: 1.5466256 1.5466256 1.6407770 1.6982550 1.7049967 :EIG00056: 1.7049967 1.7079212 1.7302798 1.7629109 1.8656749 :EIG00061: 1.9275312 1.9275312 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181974 0.225388 2.00000000 :BAN00024: 24 0.210012 0.292574 2.00000000 :BAN00025: 25 0.240588 0.292574 2.00000000 :BAN00026: 26 0.241297 0.324230 2.00000000 :BAN00027: 27 0.266434 0.330571 2.00000000 :BAN00028: 28 0.274857 0.373435 1.96410567 :BAN00029: 29 0.316509 0.401519 1.88510436 :BAN00030: 30 0.317494 0.414637 1.81779301 :BAN00031: 31 0.348241 0.472311 0.21494570 :BAN00032: 32 0.348799 0.485557 0.11805127 :BAN00033: 33 0.422406 0.591879 0.00000000 :BAN00034: 34 0.422509 0.591879 0.00000000 :BAN00035: 35 0.678758 0.857611 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.135187 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.450383 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036917929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418165324 Ry :2S 001: 2S -59.342445947 Ry :2PP001: 2P* -51.044578638 Ry :2P 001: 2P -50.127163956 Ry :3S 001: 3S -6.014455063 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.939 0.000 0.000 -852.939 :1S 002: 1S -2322.268465772 Ry :2S 002: 2S -355.324716517 Ry :2PP002: 2P* -332.849862447 Ry :2P 002: 2P -312.674922804 Ry :3S 002: 3S -70.068967357 Ry :3PP002: 3P* -60.831108377 Ry :3P 002: 3P -57.070800185 Ry :3DD002: 3D* -40.782667789 Ry :3D 002: 3D -39.996385279 Ry :4S 002: 4S -11.268366814 Ry :4PP002: 4P* -8.094604171 Ry :4P 002: 4P -7.381165807 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844208 0.000000 14883.088807 14888.933015 :RTO002: 2 114.724168 0.000000 226135.407934 226250.132103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735868 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003814 :DIS : CHARGE DISTANCE ( 0.0005541 for atom 1 spin 1) 0.0004678 :BIG check (qbig,qrms,qtot) 0.185D-03 0.336D-03 0.468D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37601 DISTAN 0.0000741 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002017 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 16.2034 Expected 0.9025 Next 0.0499 All 19.3529 :INFO : Bounds 0.554D-01 0.200D+00 0.201D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.580 RED 16.203 PRED 0.902 NEXT 0.050 :INFO : DMIXM and Projections 0.554D-01 0.499D-01 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.117D-03 ANGLE= 90.4 DEGREES :DIRB : |BROYD|= 0.903D-04 |PRATT|= 0.673D-03 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.939 0.000 0.000 -48.939 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 -48.939 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 -48.939000000 partial forces ------- FeTe.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28082 *10**21 V / m**2 V20 TOT/SRF= -0.24320 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 0.14041 0.00000 0.00000 0.14041 0.00000 0.00000 0.00000 0.14041 0.00000 0.00000 0.14041 0.00000 0.00000 0.00000 -0.28082 0.00000 0.00000 -0.28082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44962 *10**21 V / m**2 V20 TOT/SRF= -7.31759 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 4.22481 0.00000 0.00000 4.22481 0.00000 0.00000 0.00000 4.22481 0.00000 0.00000 4.22481 0.00000 0.00000 0.00000 -8.44962 0.00000 0.00000 -8.44962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.119 0.000 0.000 804.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4449097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393046E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393046E-03 :DEN : DENSITY INTEGRALS = -12809.133213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22139 -0.48797 -0.73342 v5,v5c,v5x 0.12938 0.64078 -0.51141 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261952 -3.5261952 -3.5189546 -3.5189546 -3.5177203 :EIG00006: -3.5161167 -2.2579372 -2.2579122 -2.2567015 -2.2566125 :EIG00011: -2.2564458 -2.2564458 -2.2562019 -2.2562019 -2.2550964 :EIG00016: -2.2550545 -0.4892003 -0.3862260 0.0061909 0.1534728 :EIG00021: 0.1888248 0.1888248 0.2067371 0.2772550 0.2772550 :EIG00026: 0.2871633 0.3188452 0.3734262 0.3906597 0.3906597 :EIG00031: 0.4171488 0.4577773 0.5918789 0.5918789 0.6902659 :EIG00036: 0.7938634 0.7971088 0.8610588 0.8610588 0.8679970 :EIG00041: 1.1337074 1.1477011 1.1561097 1.3371780 1.3371780 :EIG00046: 1.3713805 1.4052563 1.4334834 1.4334834 1.4611696 :EIG00051: 1.5466255 1.5466255 1.6407775 1.6982547 1.7049965 :EIG00056: 1.7049965 1.7079207 1.7302797 1.7629111 1.8656751 :EIG00061: 1.9275312 1.9275312 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181973 0.225387 2.00000000 :BAN00024: 24 0.210011 0.292574 2.00000000 :BAN00025: 25 0.240587 0.292574 2.00000000 :BAN00026: 26 0.241297 0.324229 2.00000000 :BAN00027: 27 0.266434 0.330571 2.00000000 :BAN00028: 28 0.274857 0.373435 1.96410627 :BAN00029: 29 0.316509 0.401519 1.88510091 :BAN00030: 30 0.317494 0.414636 1.81779298 :BAN00031: 31 0.348241 0.472311 0.21494805 :BAN00032: 32 0.348799 0.485557 0.11805179 :BAN00033: 33 0.422406 0.591879 0.00000000 :BAN00034: 34 0.422509 0.591879 0.00000000 :BAN00035: 35 0.678758 0.857611 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.135339 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.450169 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -83.036976495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418164390 Ry :2S 001: 2S -59.342445608 Ry :2PP001: 2P* -51.044578246 Ry :2P 001: 2P -50.127163568 Ry :3S 001: 3S -6.014454840 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.029 0.000 0.000 -853.029 :1S 002: 1S -2322.268471910 Ry :2S 002: 2S -355.324722400 Ry :2PP002: 2P* -332.849868394 Ry :2P 002: 2P -312.674928732 Ry :3S 002: 3S -70.068972404 Ry :3PP002: 3P* -60.831113462 Ry :3P 002: 3P -57.070805224 Ry :3DD002: 3D* -40.782672953 Ry :3D 002: 3D -39.996390428 Ry :4S 002: 4S -11.268370171 Ry :4PP002: 4P* -8.094607422 Ry :4P 002: 4P -7.381168972 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844205 0.000000 14883.088822 14888.933027 :RTO002: 2 114.724278 0.000000 226135.408153 226250.132431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727667 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003865 :DIS : CHARGE DISTANCE ( 0.0005572 for atom 1 spin 1) 0.0004718 :BIG check (qbig,qrms,qtot) 0.186D-03 0.339D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37601 DISTAN 0.0000743 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002023 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 1.0030 Expected 0.0499 Next 0.0156 All 1.0026 :INFO : Bounds 0.553D-01 0.200D+00 0.639D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.580 RED 1.003 PRED 0.050 NEXT 0.016 :INFO : DMIXM and Projections 0.553D-01 0.156D-01 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.117D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.462D-03 |PRATT|= 0.673D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.910 0.000 0.000 -48.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.910000000 partial forces ------- FeTe.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28113 *10**21 V / m**2 V20 TOT/SRF= -0.24346 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 0.14056 0.00000 0.00000 0.14056 0.00000 0.00000 0.00000 0.14056 0.00000 0.00000 0.14056 0.00000 0.00000 0.00000 -0.28113 0.00000 0.00000 -0.28113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44625 *10**21 V / m**2 V20 TOT/SRF= -7.31467 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 4.22312 0.00000 0.00000 4.22312 0.00000 0.00000 0.00000 4.22312 0.00000 0.00000 4.22312 0.00000 0.00000 0.00000 -8.44625 0.00000 0.00000 -8.44625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.388 0.000 0.000 803.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393941E-03 :DEN : DENSITY INTEGRALS = -12809.135409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261957 -3.5261957 -3.5189550 -3.5189550 -3.5177162 :EIG00006: -3.5161127 -2.2579214 -2.2578964 -2.2566858 -2.2565968 :EIG00011: -2.2564312 -2.2564312 -2.2561874 -2.2561874 -2.2550826 :EIG00016: -2.2550407 -0.4891960 -0.3862205 0.0061906 0.1534724 :EIG00021: 0.1888282 0.1888282 0.2067366 0.2772584 0.2772584 :EIG00026: 0.2871661 0.3188492 0.3734254 0.3906623 0.3906623 :EIG00031: 0.4171476 0.4577768 0.5918825 0.5918825 0.6902685 :EIG00036: 0.7938637 0.7971112 0.8610589 0.8610589 0.8680017 :EIG00041: 1.1337074 1.1476998 1.1561099 1.3371797 1.3371797 :EIG00046: 1.3713816 1.4052582 1.4334854 1.4334854 1.4611743 :EIG00051: 1.5466260 1.5466260 1.6407737 1.6982561 1.7049977 :EIG00056: 1.7049977 1.7079239 1.7302808 1.7629093 1.8656742 :EIG00061: 1.9275318 1.9275318 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181977 0.225391 2.00000000 :BAN00024: 24 0.210013 0.292577 2.00000000 :BAN00025: 25 0.240590 0.292577 2.00000000 :BAN00026: 26 0.241298 0.324233 2.00000000 :BAN00027: 27 0.266434 0.330573 2.00000000 :BAN00028: 28 0.274858 0.373435 1.96410430 :BAN00029: 29 0.316510 0.401522 1.88512216 :BAN00030: 30 0.317495 0.414640 1.81778955 :BAN00031: 31 0.348243 0.472312 0.21494258 :BAN00032: 32 0.348801 0.485559 0.11804141 :BAN00033: 33 0.422407 0.591883 0.00000000 :BAN00034: 34 0.422511 0.591883 0.00000000 :BAN00035: 35 0.678758 0.857611 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914986 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.134046 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451135 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036604449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418170039 Ry :2S 001: 2S -59.342446863 Ry :2PP001: 2P* -51.044579960 Ry :2P 001: 2P -50.127165242 Ry :3S 001: 3S -6.014453797 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.475 0.000 0.000 -852.475 :1S 002: 1S -2322.268439783 Ry :2S 002: 2S -355.324691595 Ry :2PP002: 2P* -332.849837259 Ry :2P 002: 2P -312.674897694 Ry :3S 002: 3S -70.068945860 Ry :3PP002: 3P* -60.831086723 Ry :3P 002: 3P -57.070778721 Ry :3DD002: 3D* -40.782645812 Ry :3D 002: 3D -39.996363364 Ry :4S 002: 4S -11.268352384 Ry :4PP002: 4P* -8.094590192 Ry :4P 002: 4P -7.381152193 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844205 0.000000 14883.088768 14888.932974 :RTO002: 2 114.723676 0.000000 226135.407045 226250.130721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003643 :DIS : CHARGE DISTANCE ( 0.0005520 for atom 1 spin 1) 0.0004581 :BIG check (qbig,qrms,qtot) 0.184D-03 0.331D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37601 DISTAN 0.0000737 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002004 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9911 Expected 0.0156 Next 0.0161 All 0.9907 :INFO : Bounds 0.558D-01 0.200D+00 0.620D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 0.991 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.558D-01 0.161D-01 :DIRP : |BROYD|= 0.189D-04 |PRATT|= 0.117D-03 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.336D-04 |PRATT|= 0.673D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.087 0.000 0.000 -49.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.087 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.087000000 partial forces ------- FeTe.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28077 *10**21 V / m**2 V20 TOT/SRF= -0.24316 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 0.14039 0.00000 0.00000 0.14039 0.00000 0.00000 0.00000 0.14039 0.00000 0.00000 0.14039 0.00000 0.00000 0.00000 -0.28077 0.00000 0.00000 -0.28077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44629 *10**21 V / m**2 V20 TOT/SRF= -7.31470 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 4.22315 0.00000 0.00000 4.22315 0.00000 0.00000 0.00000 4.22315 0.00000 0.00000 4.22315 0.00000 0.00000 0.00000 -8.44629 0.00000 0.00000 -8.44629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.325 0.000 0.000 803.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393947E-03 :DEN : DENSITY INTEGRALS = -12809.135375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261955 -3.5261955 -3.5189549 -3.5189549 -3.5177171 :EIG00006: -3.5161136 -2.2579213 -2.2578963 -2.2566857 -2.2565967 :EIG00011: -2.2564311 -2.2564311 -2.2561872 -2.2561872 -2.2550825 :EIG00016: -2.2550405 -0.4891959 -0.3862204 0.0061906 0.1534726 :EIG00021: 0.1888279 0.1888279 0.2067368 0.2772582 0.2772582 :EIG00026: 0.2871656 0.3188486 0.3734256 0.3906621 0.3906621 :EIG00031: 0.4171479 0.4577767 0.5918824 0.5918824 0.6902685 :EIG00036: 0.7938636 0.7971111 0.8610589 0.8610589 0.8680016 :EIG00041: 1.1337072 1.1476997 1.1561100 1.3371797 1.3371797 :EIG00046: 1.3713818 1.4052583 1.4334854 1.4334854 1.4611743 :EIG00051: 1.5466260 1.5466260 1.6407730 1.6982560 1.7049976 :EIG00056: 1.7049976 1.7079238 1.7302809 1.7629087 1.8656741 :EIG00061: 1.9275319 1.9275319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181977 0.225391 2.00000000 :BAN00024: 24 0.210013 0.292577 2.00000000 :BAN00025: 25 0.240590 0.292577 2.00000000 :BAN00026: 26 0.241298 0.324232 2.00000000 :BAN00027: 27 0.266434 0.330573 2.00000000 :BAN00028: 28 0.274858 0.373435 1.96410469 :BAN00029: 29 0.316510 0.401521 1.88511861 :BAN00030: 30 0.317495 0.414640 1.81778995 :BAN00031: 31 0.348242 0.472312 0.21494522 :BAN00032: 32 0.348800 0.485559 0.11804153 :BAN00033: 33 0.422407 0.591882 0.00000000 :BAN00034: 34 0.422510 0.591882 0.00000000 :BAN00035: 35 0.678758 0.857611 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914986 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.134322 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451147 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036607105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418170892 Ry :2S 001: 2S -59.342447483 Ry :2PP001: 2P* -51.044580615 Ry :2P 001: 2P -50.127165894 Ry :3S 001: 3S -6.014454039 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.427 0.000 0.000 -852.427 :1S 002: 1S -2322.268440258 Ry :2S 002: 2S -355.324692022 Ry :2PP002: 2P* -332.849837700 Ry :2P 002: 2P -312.674898130 Ry :3S 002: 3S -70.068946095 Ry :3PP002: 3P* -60.831086965 Ry :3P 002: 3P -57.070778954 Ry :3DD002: 3D* -40.782646073 Ry :3D 002: 3D -39.996363622 Ry :4S 002: 4S -11.268352340 Ry :4PP002: 4P* -8.094590134 Ry :4P 002: 4P -7.381152123 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844205 0.000000 14883.088767 14888.932972 :RTO002: 2 114.723661 0.000000 226135.407063 226250.130724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003624 :DIS : CHARGE DISTANCE ( 0.0005509 for atom 1 spin 1) 0.0004566 :BIG check (qbig,qrms,qtot) 0.184D-03 0.330D-03 0.457D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37600 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001999 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9971 Expected 0.0161 Next 0.0160 All 0.9973 :INFO : Bounds 0.559D-01 0.200D+00 0.624D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.575 RED 0.997 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.559D-01 0.160D-01 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.117D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.194D-04 |PRATT|= 0.673D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034056 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.102 0.000 0.000 -49.102 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 -49.102 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 -49.102000000 partial forces ------- FeTe.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28053 *10**21 V / m**2 V20 TOT/SRF= -0.24295 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 0.14027 0.00000 0.00000 0.14027 0.00000 0.00000 0.00000 0.14027 0.00000 0.00000 0.14027 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 = 0.10646E+00 :EFG002: EFG = -8.44629 *10**21 V / m**2 V20 TOT/SRF= -7.31470 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 4.22314 0.00000 0.00000 4.22314 0.00000 0.00000 0.00000 4.22314 0.00000 0.00000 4.22314 0.00000 0.00000 0.00000 -8.44629 0.00000 0.00000 -8.44629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.308 0.000 0.000 803.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4450996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393954E-03 :DEN : DENSITY INTEGRALS = -12809.135319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261956 -3.5261956 -3.5189550 -3.5189550 -3.5177179 :EIG00006: -3.5161144 -2.2579215 -2.2578964 -2.2566859 -2.2565969 :EIG00011: -2.2564312 -2.2564312 -2.2561874 -2.2561874 -2.2550826 :EIG00016: -2.2550407 -0.4891959 -0.3862204 0.0061906 0.1534726 :EIG00021: 0.1888277 0.1888277 0.2067369 0.2772580 0.2772580 :EIG00026: 0.2871652 0.3188481 0.3734256 0.3906619 0.3906619 :EIG00031: 0.4171480 0.4577766 0.5918822 0.5918822 0.6902683 :EIG00036: 0.7938635 0.7971109 0.8610590 0.8610590 0.8680014 :EIG00041: 1.1337070 1.1476997 1.1561101 1.3371796 1.3371796 :EIG00046: 1.3713819 1.4052583 1.4334855 1.4334855 1.4611743 :EIG00051: 1.5466259 1.5466259 1.6407726 1.6982559 1.7049975 :EIG00056: 1.7049975 1.7079236 1.7302810 1.7629083 1.8656740 :EIG00061: 1.9275319 1.9275319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181976 0.225391 2.00000000 :BAN00024: 24 0.210013 0.292577 2.00000000 :BAN00025: 25 0.240590 0.292577 2.00000000 :BAN00026: 26 0.241298 0.324232 2.00000000 :BAN00027: 27 0.266434 0.330572 2.00000000 :BAN00028: 28 0.274858 0.373435 1.96410484 :BAN00029: 29 0.316510 0.401521 1.88511636 :BAN00030: 30 0.317494 0.414639 1.81779039 :BAN00031: 31 0.348242 0.472312 0.21494688 :BAN00032: 32 0.348800 0.485558 0.11804154 :BAN00033: 33 0.422406 0.591882 0.00000000 :BAN00034: 34 0.422510 0.591882 0.00000000 :BAN00035: 35 0.678758 0.857611 0.00000000 :BAN00036: 36 0.680084 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914986 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.134521 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: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451149 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036617546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418171207 Ry :2S 001: 2S -59.342447783 Ry :2PP001: 2P* -51.044580917 Ry :2P 001: 2P -50.127166196 Ry :3S 001: 3S -6.014454314 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.414 0.000 0.000 -852.414 :1S 002: 1S -2322.268441081 Ry :2S 002: 2S -355.324692767 Ry :2PP002: 2P* -332.849838463 Ry :2P 002: 2P -312.674898888 Ry :3S 002: 3S -70.068946628 Ry :3PP002: 3P* -60.831087507 Ry :3P 002: 3P -57.070779486 Ry :3DD002: 3D* -40.782646634 Ry :3D 002: 3D -39.996364179 Ry :4S 002: 4S -11.268352569 Ry :4PP002: 4P* -8.094590346 Ry :4P 002: 4P -7.381152321 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844207 0.000000 14883.088762 14888.932968 :RTO002: 2 114.723661 0.000000 226135.407089 226250.130751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034056 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003611 :DIS : CHARGE DISTANCE ( 0.0005496 for atom 1 spin 1) 0.0004554 :BIG check (qbig,qrms,qtot) 0.183D-03 0.329D-03 0.455D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37600 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001994 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.9982 Expected 0.0160 Next 0.0153 All 0.9980 :INFO : Bounds 0.560D-01 0.200D+00 0.653D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.573 RED 0.998 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.560D-01 0.153D-01 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.117D-03 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.503D-04 |PRATT|= 0.673D-03 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.106 0.000 0.000 -49.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.106000000 partial forces ------- FeTe.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.28017 *10**21 V / m**2 V20 TOT/SRF= -0.24264 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 0.14009 0.00000 0.00000 0.14009 0.00000 0.00000 0.00000 0.14009 0.00000 0.00000 0.14009 0.00000 0.00000 0.00000 -0.28017 0.00000 0.00000 -0.28017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44611 *10**21 V / m**2 V20 TOT/SRF= -7.31454 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 4.22305 0.00000 0.00000 4.22305 0.00000 0.00000 0.00000 4.22305 0.00000 0.00000 4.22305 0.00000 0.00000 0.00000 -8.44611 0.00000 0.00000 -8.44611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.422 0.000 0.000 803.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394004E-03 :DEN : DENSITY INTEGRALS = -12809.135101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261959 -3.5261959 -3.5189553 -3.5189553 -3.5177191 :EIG00006: -3.5161156 -2.2579227 -2.2578977 -2.2566871 -2.2565981 :EIG00011: -2.2564325 -2.2564325 -2.2561886 -2.2561886 -2.2550839 :EIG00016: -2.2550420 -0.4891964 -0.3862210 0.0061904 0.1534721 :EIG00021: 0.1888268 0.1888268 0.2067364 0.2772573 0.2772573 :EIG00026: 0.2871644 0.3188472 0.3734253 0.3906613 0.3906613 :EIG00031: 0.4171476 0.4577767 0.5918819 0.5918819 0.6902677 :EIG00036: 0.7938631 0.7971107 0.8610588 0.8610588 0.8680010 :EIG00041: 1.1337068 1.1476999 1.1561102 1.3371792 1.3371792 :EIG00046: 1.3713822 1.4052584 1.4334856 1.4334856 1.4611738 :EIG00051: 1.5466258 1.5466258 1.6407724 1.6982559 1.7049974 :EIG00056: 1.7049974 1.7079230 1.7302809 1.7629076 1.8656736 :EIG00061: 1.9275320 1.9275320 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181976 0.225390 2.00000000 :BAN00024: 24 0.210012 0.292576 2.00000000 :BAN00025: 25 0.240590 0.292576 2.00000000 :BAN00026: 26 0.241297 0.324231 2.00000000 :BAN00027: 27 0.266433 0.330572 2.00000000 :BAN00028: 28 0.274857 0.373435 1.96410460 :BAN00029: 29 0.316509 0.401521 1.88511432 :BAN00030: 30 0.317494 0.414639 1.81779150 :BAN00031: 31 0.348241 0.472312 0.21494818 :BAN00032: 32 0.348799 0.485558 0.11804140 :BAN00033: 33 0.422406 0.591882 0.00000000 :BAN00034: 34 0.422510 0.591882 0.00000000 :BAN00035: 35 0.678757 0.857610 0.00000000 :BAN00036: 36 0.680083 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :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: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.134777 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: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451157 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036666272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418169932 Ry :2S 001: 2S -59.342447121 Ry :2PP001: 2P* -51.044580156 Ry :2P 001: 2P -50.127165444 Ry :3S 001: 3S -6.014454884 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.498 0.000 0.000 -852.498 :1S 002: 1S -2322.268444733 Ry :2S 002: 2S -355.324696049 Ry :2PP002: 2P* -332.849841823 Ry :2P 002: 2P -312.674902225 Ry :3S 002: 3S -70.068949168 Ry :3PP002: 3P* -60.831090079 Ry :3P 002: 3P -57.070782025 Ry :3DD002: 3D* -40.782649266 Ry :3D 002: 3D -39.996366800 Ry :4S 002: 4S -11.268354143 Ry :4PP002: 4P* -8.094591862 Ry :4P 002: 4P -7.381153790 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844213 0.000000 14883.088730 14888.932943 :RTO002: 2 114.723714 0.000000 226135.407194 226250.130908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003600 :DIS : CHARGE DISTANCE ( 0.0005465 for atom 1 spin 1) 0.0004532 :BIG check (qbig,qrms,qtot) 0.182D-03 0.327D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0000735 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001987 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.9989 Expected 0.0153 Next 0.0139 All 0.9964 :INFO : Bounds 0.562D-01 0.200D+00 0.721D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.570 RED 0.999 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.562D-01 0.139D-01 :DIRP : |BROYD|= 0.129D-04 |PRATT|= 0.118D-03 ANGLE= 92.1 DEGREES :DIRB : |BROYD|= 0.331D-04 |PRATT|= 0.673D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.076 0.000 0.000 -49.076 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.076 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.076000000 partial forces ------- FeTe.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27984 *10**21 V / m**2 V20 TOT/SRF= -0.24235 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 0.13992 0.00000 0.00000 0.13992 0.00000 0.00000 0.00000 0.13992 0.00000 0.00000 0.13992 0.00000 0.00000 0.00000 -0.27984 0.00000 0.00000 -0.27984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44593 *10**21 V / m**2 V20 TOT/SRF= -7.31439 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 4.22296 0.00000 0.00000 4.22296 0.00000 0.00000 0.00000 4.22296 0.00000 0.00000 4.22296 0.00000 0.00000 0.00000 -8.44593 0.00000 0.00000 -8.44593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.464 0.000 0.000 803.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394031E-03 :DEN : DENSITY INTEGRALS = -12809.135006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261956 -3.5261956 -3.5189550 -3.5189550 -3.5177200 :EIG00006: -3.5161165 -2.2579233 -2.2578983 -2.2566877 -2.2565987 :EIG00011: -2.2564331 -2.2564331 -2.2561892 -2.2561892 -2.2550845 :EIG00016: -2.2550426 -0.4891967 -0.3862213 0.0061903 0.1534722 :EIG00021: 0.1888264 0.1888264 0.2067366 0.2772570 0.2772570 :EIG00026: 0.2871639 0.3188466 0.3734257 0.3906610 0.3906610 :EIG00031: 0.4171480 0.4577768 0.5918817 0.5918817 0.6902674 :EIG00036: 0.7938630 0.7971105 0.8610588 0.8610588 0.8680008 :EIG00041: 1.1337066 1.1477000 1.1561103 1.3371790 1.3371790 :EIG00046: 1.3713823 1.4052584 1.4334857 1.4334857 1.4611735 :EIG00051: 1.5466257 1.5466257 1.6407722 1.6982558 1.7049973 :EIG00056: 1.7049973 1.7079227 1.7302810 1.7629072 1.8656735 :EIG00061: 1.9275321 1.9275321 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181976 0.225390 2.00000000 :BAN00024: 24 0.210012 0.292576 2.00000000 :BAN00025: 25 0.240589 0.292576 2.00000000 :BAN00026: 26 0.241297 0.324230 2.00000000 :BAN00027: 27 0.266433 0.330571 2.00000000 :BAN00028: 28 0.274857 0.373435 1.96410507 :BAN00029: 29 0.316509 0.401520 1.88510940 :BAN00030: 30 0.317494 0.414638 1.81779245 :BAN00031: 31 0.348241 0.472312 0.21494235 :BAN00032: 32 0.348799 0.485558 0.11805073 :BAN00033: 33 0.422406 0.591882 0.00000000 :BAN00034: 34 0.422509 0.591882 0.00000000 :BAN00035: 35 0.678757 0.857610 0.00000000 :BAN00036: 36 0.680083 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.135116 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: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451168 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036684733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418169419 Ry :2S 001: 2S -59.342446751 Ry :2PP001: 2P* -51.044579758 Ry :2P 001: 2P -50.127165048 Ry :3S 001: 3S -6.014454990 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.528 0.000 0.000 -852.528 :1S 002: 1S -2322.268446404 Ry :2S 002: 2S -355.324697542 Ry :2PP002: 2P* -332.849843353 Ry :2P 002: 2P -312.674903744 Ry :3S 002: 3S -70.068950311 Ry :3PP002: 3P* -60.831091237 Ry :3P 002: 3P -57.070783167 Ry :3DD002: 3D* -40.782650452 Ry :3D 002: 3D -39.996367980 Ry :4S 002: 4S -11.268354854 Ry :4PP002: 4P* -8.094592548 Ry :4P 002: 4P -7.381154454 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844215 0.000000 14883.088715 14888.932930 :RTO002: 2 114.723737 0.000000 226135.407247 226250.130983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727784 :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= 7.4034109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003597 :DIS : CHARGE DISTANCE ( 0.0005456 for atom 1 spin 1) 0.0004526 :BIG check (qbig,qrms,qtot) 0.182D-03 0.327D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0000735 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001981 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9985 Expected 0.0139 Next 0.0106 All 0.9971 :INFO : Bounds 0.564D-01 0.200D+00 0.943D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 0.998 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.564D-01 0.106D-01 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.118D-03 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.852D-04 |PRATT|= 0.673D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.064 0.000 0.000 -49.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.064000000 partial forces ------- FeTe.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27886 *10**21 V / m**2 V20 TOT/SRF= -0.24150 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 0.13943 0.00000 0.00000 0.13943 0.00000 0.00000 0.00000 0.13943 0.00000 0.00000 0.13943 0.00000 0.00000 0.00000 -0.27886 0.00000 0.00000 -0.27886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44542 *10**21 V / m**2 V20 TOT/SRF= -7.31394 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 4.22271 0.00000 0.00000 4.22271 0.00000 0.00000 0.00000 4.22271 0.00000 0.00000 4.22271 0.00000 0.00000 0.00000 -8.44542 0.00000 0.00000 -8.44542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.368 0.000 0.000 803.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394058E-03 :DEN : DENSITY INTEGRALS = -12809.135049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261942 -3.5261942 -3.5189536 -3.5189536 -3.5177233 :EIG00006: -3.5161197 -2.2579226 -2.2578976 -2.2566870 -2.2565980 :EIG00011: -2.2564324 -2.2564324 -2.2561886 -2.2561886 -2.2550838 :EIG00016: -2.2550419 -0.4891964 -0.3862211 0.0061905 0.1534735 :EIG00021: 0.1888258 0.1888258 0.2067382 0.2772567 0.2772567 :EIG00026: 0.2871624 0.3188448 0.3734276 0.3906604 0.3906604 :EIG00031: 0.4171499 0.4577767 0.5918813 0.5918813 0.6902675 :EIG00036: 0.7938634 0.7971100 0.8610592 0.8610592 0.8680001 :EIG00041: 1.1337062 1.1477000 1.1561103 1.3371791 1.3371791 :EIG00046: 1.3713825 1.4052585 1.4334858 1.4334858 1.4611736 :EIG00051: 1.5466257 1.5466257 1.6407714 1.6982555 1.7049972 :EIG00056: 1.7049972 1.7079226 1.7302813 1.7629068 1.8656734 :EIG00061: 1.9275322 1.9275322 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181975 0.225390 2.00000000 :BAN00024: 24 0.210012 0.292575 2.00000000 :BAN00025: 25 0.240590 0.292575 2.00000000 :BAN00026: 26 0.241297 0.324229 2.00000000 :BAN00027: 27 0.266434 0.330570 2.00000000 :BAN00028: 28 0.274856 0.373437 1.96410741 :BAN00029: 29 0.316509 0.401520 1.88508983 :BAN00030: 30 0.317494 0.414638 1.81779515 :BAN00031: 31 0.348240 0.472311 0.21495543 :BAN00032: 32 0.348798 0.485558 0.11805218 :BAN00033: 33 0.422405 0.591881 0.00000000 :BAN00034: 34 0.422509 0.591881 0.00000000 :BAN00035: 35 0.678757 0.857610 0.00000000 :BAN00036: 36 0.680083 0.877439 0.00000000 :BAN00037: 37 0.699900 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.136383 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: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451241 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000007 :SUM : SUM OF EIGENVALUES = -83.036669440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418171760 Ry :2S 001: 2S -59.342448027 Ry :2PP001: 2P* -51.044581176 Ry :2P 001: 2P -50.127166454 Ry :3S 001: 3S -6.014455143 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.453 0.000 0.000 -852.453 :1S 002: 1S -2322.268445529 Ry :2S 002: 2S -355.324696658 Ry :2PP002: 2P* -332.849842472 Ry :2P 002: 2P -312.674902862 Ry :3S 002: 3S -70.068949414 Ry :3PP002: 3P* -60.831090340 Ry :3P 002: 3P -57.070782273 Ry :3DD002: 3D* -40.782649556 Ry :3D 002: 3D -39.996367084 Ry :4S 002: 4S -11.268354107 Ry :4PP002: 4P* -8.094591814 Ry :4P 002: 4P -7.381153731 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844215 0.000000 14883.088718 14888.932933 :RTO002: 2 114.723701 0.000000 226135.407256 226250.130957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727828 :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= 7.4034093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003575 :DIS : CHARGE DISTANCE ( 0.0005424 for atom 1 spin 1) 0.0004499 :BIG check (qbig,qrms,qtot) 0.181D-03 0.325D-03 0.450D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37598 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001961 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9897 Expected 0.0106 Next 0.0105 All 0.9897 :INFO : Bounds 0.570D-01 0.200D+00 0.952D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 0.990 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.570D-01 0.105D-01 :DIRP : |BROYD|= 0.542D-05 |PRATT|= 0.118D-03 ANGLE= 61.6 DEGREES :DIRB : |BROYD|= 0.375D-04 |PRATT|= 0.673D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.085 0.000 0.000 -49.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.085 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.085000000 partial forces ------- FeTe.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27864 *10**21 V / m**2 V20 TOT/SRF= -0.24131 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 0.13932 0.00000 0.00000 0.13932 0.00000 0.00000 0.00000 0.13932 0.00000 0.00000 0.13932 0.00000 0.00000 0.00000 -0.27864 0.00000 0.00000 -0.27864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10646E+00 :EFG002: EFG = -8.44536 *10**21 V / m**2 V20 TOT/SRF= -7.31390 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 4.22268 0.00000 0.00000 4.22268 0.00000 0.00000 0.00000 4.22268 0.00000 0.00000 4.22268 0.00000 0.00000 0.00000 -8.44536 0.00000 0.00000 -8.44536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.418 0.000 0.000 803.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4451227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394040E-03 :DEN : DENSITY INTEGRALS = -12809.135025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48797 0.64077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22138 -0.48797 -0.73341 v5,v5c,v5x 0.12937 0.64077 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01081 0.71223 -0.70142 v5,v5c,v5x 0.01081 0.71223 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261937 -3.5261937 -3.5189531 -3.5189531 -3.5177242 :EIG00006: -3.5161206 -2.2579227 -2.2578977 -2.2566872 -2.2565982 :EIG00011: -2.2564326 -2.2564326 -2.2561887 -2.2561887 -2.2550840 :EIG00016: -2.2550421 -0.4891966 -0.3862212 0.0061905 0.1534738 :EIG00021: 0.1888255 0.1888255 0.2067388 0.2772565 0.2772565 :EIG00026: 0.2871620 0.3188443 0.3734282 0.3906602 0.3906602 :EIG00031: 0.4171506 0.4577768 0.5918812 0.5918812 0.6902674 :EIG00036: 0.7938635 0.7971098 0.8610593 0.8610593 0.8679999 :EIG00041: 1.1337062 1.1477000 1.1561103 1.3371791 1.3371791 :EIG00046: 1.3713825 1.4052585 1.4334857 1.4334857 1.4611734 :EIG00051: 1.5466258 1.5466258 1.6407715 1.6982554 1.7049971 :EIG00056: 1.7049971 1.7079225 1.7302814 1.7629068 1.8656734 :EIG00061: 1.9275321 1.9275321 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156212 0.211106 2.00000000 :BAN00023: 23 0.181975 0.225390 2.00000000 :BAN00024: 24 0.210012 0.292575 2.00000000 :BAN00025: 25 0.240590 0.292575 2.00000000 :BAN00026: 26 0.241297 0.324228 2.00000000 :BAN00027: 27 0.266434 0.330570 2.00000000 :BAN00028: 28 0.274856 0.373437 1.96410812 :BAN00029: 29 0.316509 0.401520 1.88508373 :BAN00030: 30 0.317494 0.414638 1.81779594 :BAN00031: 31 0.348239 0.472311 0.21495944 :BAN00032: 32 0.348797 0.485558 0.11805276 :BAN00033: 33 0.422405 0.591881 0.00000000 :BAN00034: 34 0.422509 0.591881 0.00000000 :BAN00035: 35 0.678757 0.857610 0.00000000 :BAN00036: 36 0.680083 0.877439 0.00000000 :BAN00037: 37 0.699901 0.914985 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86721 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2630 0.0328 2.1652 4.3533 0.0000 1.3549 1.1954 1.3019 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: 0.0798 -0.4411 6.0620 -3.4849 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2035 0.3031 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.136782 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: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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: 1.1508 -0.3970 0.0145 -0.4424 9.9222 -2.2564 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: 0.1261 0.1504 1.7419 0.1780 0.0543 0.2617 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.451244 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.036675840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418172422 Ry :2S 001: 2S -59.342448299 Ry :2PP001: 2P* -51.044581499 Ry :2P 001: 2P -50.127166772 Ry :3S 001: 3S -6.014455080 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.489 0.000 0.000 -852.489 :1S 002: 1S -2322.268445769 Ry :2S 002: 2S -355.324696854 Ry :2PP002: 2P* -332.849842677 Ry :2P 002: 2P -312.674903064 Ry :3S 002: 3S -70.068949567 Ry :3PP002: 3P* -60.831090495 Ry :3P 002: 3P -57.070782426 Ry :3DD002: 3D* -40.782649712 Ry :3D 002: 3D -39.996367240 Ry :4S 002: 4S -11.268354274 Ry :4PP002: 4P* -8.094591983 Ry :4P 002: 4P -7.381153900 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844215 0.000000 14883.088725 14888.932940 :RTO002: 2 114.723712 0.000000 226135.407294 226250.131006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727796 :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= 7.4034092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2735812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003577 :DIS : CHARGE DISTANCE ( 0.0005450 for atom 1 spin 1) 0.0004513 :BIG check (qbig,qrms,qtot) 0.182D-03 0.326D-03 0.451D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37599 DISTAN 0.0000728 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001955 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 0.9991 Expected 0.0105 Next 0.3845 All 0.9974 :INFO : Bounds 0.571D-01 0.200D+00 0.260D+00 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 5.081 RED 0.999 PRED 0.011 NEXT 0.384 :INFO : DMIXM and Projections 0.571D-01 0.384D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.131D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.650D-02 |PRATT|= 0.675D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.071 0.000 0.000 -49.071 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 -49.071 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 -49.071000000 partial forces ------- FeTe.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20529 *10**21 V / m**2 V20 TOT/SRF= -0.17778 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10264 0.00000 0.00000 0.10264 0.00000 0.00000 0.00000 0.10264 0.00000 0.00000 0.10264 0.00000 0.00000 0.00000 -0.20529 0.00000 0.00000 -0.20529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.42059 *10**21 V / m**2 V20 TOT/SRF= -7.29244 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 4.21029 0.00000 0.00000 4.21029 0.00000 0.00000 0.00000 4.21029 0.00000 0.00000 4.21029 0.00000 0.00000 0.00000 -8.42059 0.00000 0.00000 -8.42059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.926 0.000 0.000 804.926 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456158E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4456158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394888E-03 :DEN : DENSITY INTEGRALS = -12809.124862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48785 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22127 -0.48785 -0.73341 v5,v5c,v5x 0.12946 0.64086 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01084 0.71223 -0.70140 v5,v5c,v5x 0.01084 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261681 -3.5261681 -3.5189276 -3.5189276 -3.5180163 :EIG00006: -3.5164132 -2.2579381 -2.2579131 -2.2567033 -2.2566143 :EIG00011: -2.2564496 -2.2564496 -2.2562058 -2.2562058 -2.2551012 :EIG00016: -2.2550593 -0.4892102 -0.3862382 0.0061861 0.1535002 :EIG00021: 0.1887222 0.1887222 0.2067799 0.2771850 0.2771850 :EIG00026: 0.2870077 0.3186612 0.3734847 0.3905754 0.3905754 :EIG00031: 0.4172101 0.4577826 0.5918342 0.5918342 0.6902355 :EIG00036: 0.7938531 0.7970572 0.8610711 0.8610711 0.8679408 :EIG00041: 1.1336677 1.1477057 1.1561188 1.3371538 1.3371538 :EIG00046: 1.3714159 1.4052697 1.4335001 1.4335001 1.4611455 :EIG00051: 1.5466209 1.5466209 1.6407208 1.6982378 1.7049817 :EIG00056: 1.7049817 1.7078739 1.7302938 1.7628453 1.8656475 :EIG00061: 1.9275342 1.9275342 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156213 0.211095 2.00000000 :BAN00023: 23 0.181919 0.225372 2.00000000 :BAN00024: 24 0.209978 0.292479 2.00000000 :BAN00025: 25 0.240571 0.292479 2.00000000 :BAN00026: 26 0.241223 0.324056 2.00000000 :BAN00027: 27 0.266402 0.330472 2.00000000 :BAN00028: 28 0.274761 0.373494 1.96419647 :BAN00029: 29 0.316422 0.401443 1.88395359 :BAN00030: 30 0.317453 0.414567 1.81801372 :BAN00031: 31 0.348092 0.472262 0.21574222 :BAN00032: 32 0.348651 0.485513 0.11809400 :BAN00033: 33 0.422332 0.591834 0.00000000 :BAN00034: 34 0.422435 0.591834 0.00000000 :BAN00035: 35 0.678709 0.857596 0.00000000 :BAN00036: 36 0.680034 0.877419 0.00000000 :BAN00037: 37 0.699918 0.914951 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4496 6.5186 6.2634 0.0328 2.1653 4.3533 0.0000 1.3555 1.1945 1.3013 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3698 0.1297 0.4566 0.1826 6.2039 0.3030 0.0265 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = -0.225407 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: 1.2769 1.7561 9.9765 0.0152 0.6054 1.1507 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: 1.1508 -0.3970 0.0145 -0.4424 9.9223 -2.2564 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: 0.1262 0.1504 1.7416 0.1780 0.0543 0.2616 0.0150 0.2939 :VZZ002: EFG INSIDE SPHERE 2 = -8.456525 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.039237543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4765462524 = 26.1144576527 sum_i Sigma_oo(i)*n(i)/2= 81.5417696494 *n/2= 81.6049257877 :EORB -0.75385795322 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418325219 Ry :2S 001: 2S -59.342561904 Ry :2PP001: 2P* -51.044700092 Ry :2P 001: 2P -50.127284930 Ry :3S 001: 3S -6.014535499 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.354 0.000 0.000 -853.354 :1S 002: 1S -2322.268560343 Ry :2S 002: 2S -355.324796180 Ry :2PP002: 2P* -332.849945420 Ry :2P 002: 2P -312.675004793 Ry :3S 002: 3S -70.069014976 Ry :3PP002: 3P* -60.831157320 Ry :3P 002: 3P -57.070847809 Ry :3DD002: 3D* -40.782719384 Ry :3D 002: 3D -39.996436400 Ry :4S 002: 4S -11.268380853 Ry :4PP002: 4P* -8.094616493 Ry :4P 002: 4P -7.381176677 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844641 0.000000 14883.088355 14888.932997 :RTO002: 2 114.724164 0.000000 226135.413965 226250.138130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001170 :DIS : CHARGE DISTANCE ( 0.0002939 for atom 1 spin 1) 0.0002054 :BIG check (qbig,qrms,qtot) 0.980D-04 0.158D-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 7.37556 DISTAN 0.0000739 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000589 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.7494 Expected 0.3845 Next 0.9938 All 0.3452 :INFO : Bounds 0.114D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.517 RED 0.749 PRED 0.384 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.209D-03 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.481D-03 |PRATT|= 0.409D-03 ANGLE= 15.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4035229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.277840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.428 0.000 0.000 -48.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.428000000 partial forces ------- FeTe.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20532 *10**21 V / m**2 V20 TOT/SRF= -0.17781 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 0.10266 0.00000 0.00000 0.10266 0.00000 0.00000 0.00000 0.10266 0.00000 0.00000 0.10266 0.00000 0.00000 0.00000 -0.20532 0.00000 0.00000 -0.20532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10648E+00 :EFG002: EFG = -8.42009 *10**21 V / m**2 V20 TOT/SRF= -7.29201 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 4.21004 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 -8.42009 0.00000 0.00000 -8.42009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.015 0.000 0.000 805.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454364E-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 = -12809.126353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48787 0.64087 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22129 -0.48787 -0.73342 v5,v5c,v5x 0.12947 0.64087 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01084 0.71224 -0.70140 v5,v5c,v5x 0.01084 0.71224 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261814 -3.5261814 -3.5189409 -3.5189409 -3.5180348 :EIG00006: -3.5164317 -2.2579244 -2.2578993 -2.2566896 -2.2566005 :EIG00011: -2.2564370 -2.2564370 -2.2561931 -2.2561931 -2.2550885 :EIG00016: -2.2550465 -0.4892076 -0.3862344 0.0061840 0.1534914 :EIG00021: 0.1887123 0.1887123 0.2067672 0.2771797 0.2771797 :EIG00026: 0.2869960 0.3186473 0.3734718 0.3905670 0.3905670 :EIG00031: 0.4171976 0.4577855 0.5918341 0.5918341 0.6902358 :EIG00036: 0.7938520 0.7970549 0.8610685 0.8610685 0.8679404 :EIG00041: 1.1336681 1.1477053 1.1561185 1.3371507 1.3371507 :EIG00046: 1.3714192 1.4052730 1.4335034 1.4335034 1.4611457 :EIG00051: 1.5466225 1.5466225 1.6407271 1.6982406 1.7049835 :EIG00056: 1.7049835 1.7078713 1.7302929 1.7628494 1.8656474 :EIG00061: 1.9275316 1.9275316 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156210 0.211092 2.00000000 :BAN00023: 23 0.181916 0.225372 2.00000000 :BAN00024: 24 0.209976 0.292470 2.00000000 :BAN00025: 25 0.240572 0.292470 2.00000000 :BAN00026: 26 0.241210 0.324042 2.00000000 :BAN00027: 27 0.266390 0.330465 2.00000000 :BAN00028: 28 0.274748 0.373481 1.96418235 :BAN00029: 29 0.316408 0.401436 1.88397888 :BAN00030: 30 0.317439 0.414560 1.81802556 :BAN00031: 31 0.348077 0.472258 0.21573164 :BAN00032: 32 0.348636 0.485509 0.11808157 :BAN00033: 33 0.422321 0.591834 0.00000000 :BAN00034: 34 0.422425 0.591834 0.00000000 :BAN00035: 35 0.678708 0.857596 0.00000000 :BAN00036: 36 0.680033 0.877420 0.00000000 :BAN00037: 37 0.699915 0.914949 0.00000000 Energy to separate low and high energystates: -0.04382 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86718 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2610 0.0328 2.1654 4.3533 0.0000 1.3560 1.1936 1.3015 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2015 0.3031 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.240807 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7570 9.9765 0.0152 0.6058 1.1513 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: 1.1508 -0.3970 0.0145 -0.4423 9.9222 -2.2564 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: 0.1262 0.1504 1.7425 0.1780 0.0543 0.2615 0.0150 0.2939 :VZZ002: EFG INSIDE SPHERE 2 = -8.466960 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.039360413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418320868 Ry :2S 001: 2S -59.342566937 Ry :2PP001: 2P* -51.044703890 Ry :2P 001: 2P -50.127288838 Ry :3S 001: 3S -6.014550531 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.393 0.000 0.000 -853.393 :1S 002: 1S -2322.268527657 Ry :2S 002: 2S -355.324766989 Ry :2PP002: 2P* -332.849915503 Ry :2P 002: 2P -312.674975094 Ry :3S 002: 3S -70.068992368 Ry :3PP002: 3P* -60.831134435 Ry :3P 002: 3P -57.070825201 Ry :3DD002: 3D* -40.782695980 Ry :3D 002: 3D -39.996413094 Ry :4S 002: 4S -11.268365555 Ry :4PP002: 4P* -8.094601600 Ry :4P 002: 4P -7.381162120 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846368 0.000000 14883.088287 14888.934655 :RTO002: 2 114.723410 0.000000 226135.412975 226250.136385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4004844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4035229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009240 :DIS : CHARGE DISTANCE ( 0.0020451 for atom 1 spin 1) 0.0014845 :BIG check (qbig,qrms,qtot) 0.682D-03 0.112D-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 7.37562 DISTAN 0.0001162 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003667 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 4.5403 Expected 0.9938 Next 0.1818 All 5.4022 :INFO : Bounds 0.503D-01 0.200D+00 0.550D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.544 RED 4.540 PRED 0.994 NEXT 0.182 :INFO : DMIXM and Projections 0.503D-01 0.182D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.165D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.344D-03 |PRATT|= 0.111D-02 ANGLE= 111.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4034999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.378 0.000 0.000 -48.378 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 -48.378 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 -48.378000000 partial forces ------- FeTe.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20708 *10**21 V / m**2 V20 TOT/SRF= -0.17933 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10354 0.00000 0.00000 0.10354 0.00000 0.00000 0.00000 0.10354 0.00000 0.00000 0.10354 0.00000 0.00000 0.00000 -0.20708 0.00000 0.00000 -0.20708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10647E+00 :EFG002: EFG = -8.42042 *10**21 V / m**2 V20 TOT/SRF= -7.29230 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 4.21021 0.00000 0.00000 4.21021 0.00000 0.00000 0.00000 4.21021 0.00000 0.00000 4.21021 0.00000 0.00000 0.00000 -8.42042 0.00000 0.00000 -8.42042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.781 0.000 0.000 804.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394715E-03 :DEN : DENSITY INTEGRALS = -12809.126266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48786 0.64086 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22127 -0.48786 -0.73341 v5,v5c,v5x 0.12946 0.64086 -0.51140 :VZERY:v0,v0c,v0x -0.68529 0.00000 -0.68529 v5,v5c,v5x -0.68529 0.00000 -0.68529 :VZERX:v0,v0c,v0x 0.01084 0.71223 -0.70140 v5,v5c,v5x 0.01084 0.71223 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5261690 -3.5261690 -3.5189285 -3.5189285 -3.5180111 :EIG00006: -3.5164079 -2.2579307 -2.2579057 -2.2566959 -2.2566068 :EIG00011: -2.2564428 -2.2564428 -2.2561990 -2.2561990 -2.2550945 :EIG00016: -2.2550525 -0.4892083 -0.3862357 0.0061857 0.1534986 :EIG00021: 0.1887239 0.1887239 0.2067776 0.2771869 0.2771869 :EIG00026: 0.2870104 0.3186644 0.3734826 0.3905770 0.3905770 :EIG00031: 0.4172082 0.4577835 0.5918370 0.5918370 0.6902371 :EIG00036: 0.7938543 0.7970588 0.8610703 0.8610703 0.8679431 :EIG00041: 1.1336695 1.1477055 1.1561187 1.3371540 1.3371540 :EIG00046: 1.3714159 1.4052710 1.4335011 1.4335011 1.4611470 :EIG00051: 1.5466220 1.5466220 1.6407241 1.6982396 1.7049830 :EIG00056: 1.7049830 1.7078753 1.7302940 1.7628486 1.8656484 :EIG00061: 1.9275337 1.9275337 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156213 0.211095 2.00000000 :BAN00023: 23 0.181921 0.225373 2.00000000 :BAN00024: 24 0.209979 0.292481 2.00000000 :BAN00025: 25 0.240573 0.292481 2.00000000 :BAN00026: 26 0.241223 0.324059 2.00000000 :BAN00027: 27 0.266402 0.330474 2.00000000 :BAN00028: 28 0.274762 0.373492 1.96419269 :BAN00029: 29 0.316423 0.401445 1.88398105 :BAN00030: 30 0.317453 0.414568 1.81801124 :BAN00031: 31 0.348094 0.472264 0.21572263 :BAN00032: 32 0.348653 0.485514 0.11809239 :BAN00033: 33 0.422333 0.591837 0.00000000 :BAN00034: 34 0.422437 0.591837 0.00000000 :BAN00035: 35 0.678711 0.857597 0.00000000 :BAN00036: 36 0.680036 0.877421 0.00000000 :BAN00037: 37 0.699917 0.914952 0.00000000 Energy to separate low and high energystates: -0.04381 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2609 0.0328 2.1654 4.3533 0.0000 1.3559 1.1936 1.3015 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: 0.0799 -0.4411 6.0620 -3.4850 0.0595 -0.4574 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2014 0.3031 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.237396 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6058 1.1513 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: 1.1508 -0.3970 0.0145 -0.4423 9.9223 -2.2564 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: 0.1262 0.1504 1.7426 0.1780 0.0543 0.2615 0.0150 0.2939 :VZZ002: EFG INSIDE SPHERE 2 = -8.466032 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.039082261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418311488 Ry :2S 001: 2S -59.342553146 Ry :2PP001: 2P* -51.044690630 Ry :2P 001: 2P -50.127275531 Ry :3S 001: 3S -6.014534179 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.240 0.000 0.000 -853.240 :1S 002: 1S -2322.268540280 Ry :2S 002: 2S -355.324778136 Ry :2PP002: 2P* -332.849926940 Ry :2P 002: 2P -312.674986444 Ry :3S 002: 3S -70.069001152 Ry :3PP002: 3P* -60.831143316 Ry :3P 002: 3P -57.070833991 Ry :3DD002: 3D* -40.782705032 Ry :3D 002: 3D -39.996422113 Ry :4S 002: 4S -11.268372265 Ry :4PP002: 4P* -8.094608200 Ry :4P 002: 4P -7.381168628 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846282 0.000000 14883.088273 14888.934555 :RTO002: 2 114.723524 0.000000 226135.413205 226250.136730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4034999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009720 :DIS : CHARGE DISTANCE ( 0.0021352 for atom 1 spin 1) 0.0015536 :BIG check (qbig,qrms,qtot) 0.712D-03 0.117D-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 7.37559 DISTAN 0.0001232 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003835 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0528 Expected 0.1818 Next 0.1374 All 1.0460 :INFO : Bounds 0.481D-01 0.200D+00 0.728D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.570 RED 1.053 PRED 0.182 NEXT 0.137 :INFO : DMIXM and Projections 0.481D-01 0.137D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.169D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.111D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.459 0.000 0.000 -48.459 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 -48.459 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 -48.459000000 partial forces ------- FeTe.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20984 *10**21 V / m**2 V20 TOT/SRF= -0.18173 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 0.10492 0.00000 0.00000 0.10492 0.00000 0.00000 0.00000 0.10492 0.00000 0.00000 0.10492 0.00000 0.00000 0.00000 -0.20984 0.00000 0.00000 -0.20984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10649E+00 :EFG002: EFG = -8.42332 *10**21 V / m**2 V20 TOT/SRF= -7.29481 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 4.21166 0.00000 0.00000 4.21166 0.00000 0.00000 0.00000 4.21166 0.00000 0.00000 4.21166 0.00000 0.00000 0.00000 -8.42332 0.00000 0.00000 -8.42332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.115 0.000 0.000 806.115 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390748E-03 :DEN : DENSITY INTEGRALS = -12809.128949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48795 0.64093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22141 -0.48795 -0.73346 v5,v5c,v5x 0.12951 0.64093 -0.51142 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01084 0.71224 -0.70141 v5,v5c,v5x 0.01084 0.71224 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262661 -3.5262661 -3.5190260 -3.5190260 -3.5181260 :EIG00006: -3.5165230 -2.2578816 -2.2578566 -2.2566468 -2.2565577 :EIG00011: -2.2563969 -2.2563969 -2.2561530 -2.2561530 -2.2550474 :EIG00016: -2.2550055 -0.4892002 -0.3862229 0.0061735 0.1534397 :EIG00021: 0.1886595 0.1886595 0.2066916 0.2771488 0.2771488 :EIG00026: 0.2869362 0.3185758 0.3733905 0.3905210 0.3905210 :EIG00031: 0.4171170 0.4577965 0.5918256 0.5918256 0.6902342 :EIG00036: 0.7938392 0.7970403 0.8610550 0.8610550 0.8679358 :EIG00041: 1.1336675 1.1477026 1.1561152 1.3371349 1.3371349 :EIG00046: 1.3714323 1.4052829 1.4335145 1.4335145 1.4611430 :EIG00051: 1.5466265 1.5466265 1.6407577 1.6982507 1.7049899 :EIG00056: 1.7049899 1.7078561 1.7302833 1.7628683 1.8656467 :EIG00061: 1.9275172 1.9275172 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156192 0.211072 2.00000000 :BAN00023: 23 0.181893 0.225365 2.00000000 :BAN00024: 24 0.209961 0.292423 2.00000000 :BAN00025: 25 0.240566 0.292423 2.00000000 :BAN00026: 26 0.241143 0.323967 2.00000000 :BAN00027: 27 0.266323 0.330425 2.00000000 :BAN00028: 28 0.274681 0.373400 1.96409696 :BAN00029: 29 0.316329 0.401394 1.88420288 :BAN00030: 30 0.317360 0.414522 1.81807150 :BAN00031: 31 0.347994 0.472227 0.21562537 :BAN00032: 32 0.348554 0.485485 0.11800329 :BAN00033: 33 0.422259 0.591826 0.00000000 :BAN00034: 34 0.422363 0.591826 0.00000000 :BAN00035: 35 0.678701 0.857598 0.00000000 :BAN00036: 36 0.680026 0.877420 0.00000000 :BAN00037: 37 0.699897 0.914937 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2615 0.0328 2.1654 4.3533 0.0000 1.3561 1.1937 1.3015 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2020 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.244077 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: 1.2769 1.7567 9.9765 0.0152 0.6057 1.1511 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7423 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.471747 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040633255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418342449 Ry :2S 001: 2S -59.342628350 Ry :2PP001: 2P* -51.044760407 Ry :2P 001: 2P -50.127345788 Ry :3S 001: 3S -6.014638869 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.143 0.000 0.000 -854.143 :1S 002: 1S -2322.268425632 Ry :2S 002: 2S -355.324677325 Ry :2PP002: 2P* -332.849823326 Ry :2P 002: 2P -312.674883673 Ry :3S 002: 3S -70.068924388 Ry :3PP002: 3P* -60.831065561 Ry :3P 002: 3P -57.070757188 Ry :3DD002: 3D* -40.782625453 Ry :3D 002: 3D -39.996342879 Ry :4S 002: 4S -11.268318203 Ry :4PP002: 4P* -8.094555338 Ry :4P 002: 4P -7.381116773 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846828 0.000000 14883.088392 14888.935220 :RTO002: 2 114.722600 0.000000 226135.410143 226250.132743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716338 :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= 7.4036598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006802 :DIS : CHARGE DISTANCE ( 0.0015302 for atom 1 spin 1) 0.0011052 :BIG check (qbig,qrms,qtot) 0.510D-03 0.837D-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 7.37587 DISTAN 0.0000760 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002770 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.6718 Expected 0.1374 Next 0.1798 All 0.7201 :INFO : Bounds 0.668D-01 0.200D+00 0.556D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.623 RED 0.672 PRED 0.137 NEXT 0.180 :INFO : DMIXM and Projections 0.668D-01 0.180D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.146D-03 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.111D-02 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4036829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.028 0.000 0.000 -48.028 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.028 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.028000000 partial forces ------- FeTe.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.21097 *10**21 V / m**2 V20 TOT/SRF= -0.18270 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 0.10548 0.00000 0.00000 0.10548 0.00000 0.00000 0.00000 0.10548 0.00000 0.00000 0.10548 0.00000 0.00000 0.00000 -0.21097 0.00000 0.00000 -0.21097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10649E+00 :EFG002: EFG = -8.42364 *10**21 V / m**2 V20 TOT/SRF= -7.29509 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 4.21182 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 -8.42364 0.00000 0.00000 -8.42364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.028 0.000 0.000 806.028 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390464E-03 :DEN : DENSITY INTEGRALS = -12809.129334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48796 0.64093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22142 -0.48796 -0.73346 v5,v5c,v5x 0.12951 0.64093 -0.51142 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01084 0.71224 -0.70141 v5,v5c,v5x 0.01084 0.71224 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262725 -3.5262725 -3.5190325 -3.5190325 -3.5181324 :EIG00006: -3.5165295 -2.2578783 -2.2578532 -2.2566434 -2.2565543 :EIG00011: -2.2563938 -2.2563938 -2.2561499 -2.2561499 -2.2550443 :EIG00016: -2.2550024 -0.4891991 -0.3862213 0.0061726 0.1534359 :EIG00021: 0.1886558 0.1886558 0.2066858 0.2771468 0.2771468 :EIG00026: 0.2869319 0.3185709 0.3733841 0.3905176 0.3905176 :EIG00031: 0.4171109 0.4577970 0.5918253 0.5918253 0.6902350 :EIG00036: 0.7938394 0.7970393 0.8610538 0.8610538 0.8679360 :EIG00041: 1.1336683 1.1477023 1.1561142 1.3371342 1.3371342 :EIG00046: 1.3714325 1.4052837 1.4335151 1.4335151 1.4611435 :EIG00051: 1.5466269 1.5466269 1.6407617 1.6982515 1.7049909 :EIG00056: 1.7049909 1.7078558 1.7302825 1.7628719 1.8656472 :EIG00061: 1.9275158 1.9275158 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156190 0.211070 2.00000000 :BAN00023: 23 0.181892 0.225366 2.00000000 :BAN00024: 24 0.209960 0.292420 2.00000000 :BAN00025: 25 0.240561 0.292420 2.00000000 :BAN00026: 26 0.241138 0.323962 2.00000000 :BAN00027: 27 0.266318 0.330422 2.00000000 :BAN00028: 28 0.274677 0.373393 1.96409034 :BAN00029: 29 0.316323 0.401392 1.88422172 :BAN00030: 30 0.317354 0.414519 1.81807412 :BAN00031: 31 0.347988 0.472225 0.21561679 :BAN00032: 32 0.348547 0.485483 0.11799703 :BAN00033: 33 0.422255 0.591825 0.00000000 :BAN00034: 34 0.422359 0.591825 0.00000000 :BAN00035: 35 0.678701 0.857598 0.00000000 :BAN00036: 36 0.680026 0.877420 0.00000000 :BAN00037: 37 0.699896 0.914936 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2616 0.0328 2.1654 4.3533 0.0000 1.3561 1.1937 1.3015 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2020 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.244213 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027842 :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 9.9765 0.0152 0.6057 1.1510 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7422 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.472220 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040720336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418330527 Ry :2S 001: 2S -59.342625584 Ry :2PP001: 2P* -51.044756435 Ry :2P 001: 2P -50.127341923 Ry :3S 001: 3S -6.014645397 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.087 0.000 0.000 -854.087 :1S 002: 1S -2322.268418117 Ry :2S 002: 2S -355.324670643 Ry :2PP002: 2P* -332.849816469 Ry :2P 002: 2P -312.674876868 Ry :3S 002: 3S -70.068919292 Ry :3PP002: 3P* -60.831060400 Ry :3P 002: 3P -57.070752090 Ry :3DD002: 3D* -40.782620166 Ry :3D 002: 3D -39.996337615 Ry :4S 002: 4S -11.268314599 Ry :4PP002: 4P* -8.094551812 Ry :4P 002: 4P -7.381113312 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846867 0.000000 14883.088275 14888.935142 :RTO002: 2 114.722523 0.000000 226135.409855 226250.132379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4036829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006628 :DIS : CHARGE DISTANCE ( 0.0014811 for atom 1 spin 1) 0.0010719 :BIG check (qbig,qrms,qtot) 0.494D-03 0.811D-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 7.37590 DISTAN 0.0000732 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002688 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9665 Expected 0.1798 Next 0.0532 All 0.9702 :INFO : Bounds 0.688D-01 0.200D+00 0.188D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 4.679 RED 0.967 PRED 0.180 NEXT 0.053 :INFO : DMIXM and Projections 0.688D-01 0.532D-01 :DIRP : |BROYD|= 0.437D-03 |PRATT|= 0.147D-03 ANGLE= 73.5 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.111D-02 ANGLE= 71.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281958 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE287:287. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.21836 *10**21 V / m**2 V20 TOT/SRF= -0.18910 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 0.10918 0.00000 0.00000 0.10918 0.00000 0.00000 0.00000 0.10918 0.00000 0.00000 0.10918 0.00000 0.00000 0.00000 -0.21836 0.00000 0.00000 -0.21836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10650E+00 :EFG002: EFG = -8.42410 *10**21 V / m**2 V20 TOT/SRF= -7.29548 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 4.21205 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 -8.42410 0.00000 0.00000 -8.42410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.316 0.000 0.000 804.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390875E-03 :DEN : DENSITY INTEGRALS = -12809.130674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48796 0.64092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22144 -0.48796 -0.73348 v5,v5c,v5x 0.12949 0.64092 -0.51143 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01084 0.71225 -0.70141 v5,v5c,v5x 0.01084 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262634 -3.5262634 -3.5190233 -3.5190233 -3.5181142 :EIG00006: -3.5165112 -2.2578826 -2.2578575 -2.2566476 -2.2565586 :EIG00011: -2.2563988 -2.2563988 -2.2561549 -2.2561549 -2.2550494 :EIG00016: -2.2550075 -0.4891947 -0.3862159 0.0061728 0.1534427 :EIG00021: 0.1886657 0.1886657 0.2066945 0.2771548 0.2771548 :EIG00026: 0.2869429 0.3185857 0.3733914 0.3905249 0.3905249 :EIG00031: 0.4171195 0.4577925 0.5918294 0.5918294 0.6902437 :EIG00036: 0.7938514 0.7970432 0.8610547 0.8610547 0.8679423 :EIG00041: 1.1336761 1.1477008 1.1561077 1.3371410 1.3371410 :EIG00046: 1.3714231 1.4052827 1.4335120 1.4335120 1.4611501 :EIG00051: 1.5466271 1.5466271 1.6407728 1.6982504 1.7049949 :EIG00056: 1.7049949 1.7078657 1.7302830 1.7628895 1.8656525 :EIG00061: 1.9275142 1.9275142 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156192 0.211071 2.00000000 :BAN00023: 23 0.181898 0.225372 2.00000000 :BAN00024: 24 0.209962 0.292430 2.00000000 :BAN00025: 25 0.240572 0.292430 2.00000000 :BAN00026: 26 0.241149 0.323976 2.00000000 :BAN00027: 27 0.266328 0.330427 2.00000000 :BAN00028: 28 0.274688 0.373401 1.96409826 :BAN00029: 29 0.316335 0.401399 1.88422500 :BAN00030: 30 0.317365 0.414528 1.81805775 :BAN00031: 31 0.348000 0.472230 0.21561634 :BAN00032: 32 0.348559 0.485487 0.11800264 :BAN00033: 33 0.422264 0.591829 0.00000000 :BAN00034: 34 0.422368 0.591829 0.00000000 :BAN00035: 35 0.678707 0.857599 0.00000000 :BAN00036: 36 0.680033 0.877423 0.00000000 :BAN00037: 37 0.699894 0.914944 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2615 0.0328 2.1654 4.3533 0.0000 1.3561 1.1938 1.3015 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2020 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.241765 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: 1.2769 1.7567 9.9765 0.0152 0.6057 1.1511 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7423 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.472554 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040468034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418207678 Ry :2S 001: 2S -59.342552332 Ry :2PP001: 2P* -51.044676372 Ry :2P 001: 2P -50.127262469 Ry :3S 001: 3S -6.014632860 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.963 0.000 0.000 -852.963 :1S 002: 1S -2322.268433449 Ry :2S 002: 2S -355.324683180 Ry :2PP002: 2P* -332.849829528 Ry :2P 002: 2P -312.674889771 Ry :3S 002: 3S -70.068928298 Ry :3PP002: 3P* -60.831069556 Ry :3P 002: 3P -57.070761109 Ry :3DD002: 3D* -40.782629538 Ry :3D 002: 3D -39.996346938 Ry :4S 002: 4S -11.268320426 Ry :4PP002: 4P* -8.094557477 Ry :4P 002: 4P -7.381118839 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846831 0.000000 14883.087163 14888.933995 :RTO002: 2 114.722471 0.000000 226135.409484 226250.131955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007039 :DIS : CHARGE DISTANCE ( 0.0014651 for atom 1 spin 1) 0.0010845 :BIG check (qbig,qrms,qtot) 0.488D-03 0.813D-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 7.37601 DISTAN 0.0000740 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002692 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0068 Expected 0.0532 Next 0.0516 All 1.0018 :INFO : Bounds 0.687D-01 0.200D+00 0.194D+01 0.687D-01 :DIRM : MEMORY 8/8 RESCALE 4.736 RED 1.007 PRED 0.053 NEXT 0.052 :INFO : DMIXM and Projections 0.687D-01 0.516D-01 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.150D-03 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.939D-04 |PRATT|= 0.111D-02 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4037830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.647 0.000 0.000 -48.647 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 -48.647 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 -48.647000000 partial forces ------- FeTe.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.21872 *10**21 V / m**2 V20 TOT/SRF= -0.18942 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 0.10936 0.00000 0.00000 0.10936 0.00000 0.00000 0.00000 0.10936 0.00000 0.00000 0.10936 0.00000 0.00000 0.00000 -0.21872 0.00000 0.00000 -0.21872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10650E+00 :EFG002: EFG = -8.42417 *10**21 V / m**2 V20 TOT/SRF= -7.29555 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 4.21209 0.00000 0.00000 4.21209 0.00000 0.00000 0.00000 4.21209 0.00000 0.00000 4.21209 0.00000 0.00000 0.00000 -8.42417 0.00000 0.00000 -8.42417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.348 0.000 0.000 804.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390945E-03 :DEN : DENSITY INTEGRALS = -12809.130628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48796 0.64092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22144 -0.48796 -0.73348 v5,v5c,v5x 0.12949 0.64092 -0.51143 :VZERY:v0,v0c,v0x -0.68530 0.00000 -0.68530 v5,v5c,v5x -0.68530 0.00000 -0.68530 :VZERX:v0,v0c,v0x 0.01084 0.71225 -0.70141 v5,v5c,v5x 0.01084 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5262677 -3.5262677 -3.5190276 -3.5190276 -3.5181179 :EIG00006: -3.5165149 -2.2578812 -2.2578562 -2.2566463 -2.2565573 :EIG00011: -2.2563975 -2.2563975 -2.2561536 -2.2561536 -2.2550481 :EIG00016: -2.2550062 -0.4891943 -0.3862154 0.0061725 0.1534405 :EIG00021: 0.1886636 0.1886636 0.2066912 0.2771535 0.2771535 :EIG00026: 0.2869406 0.3185830 0.3733875 0.3905229 0.3905229 :EIG00031: 0.4171155 0.4577927 0.5918288 0.5918288 0.6902437 :EIG00036: 0.7938506 0.7970426 0.8610543 0.8610543 0.8679424 :EIG00041: 1.1336759 1.1477006 1.1561074 1.3371406 1.3371406 :EIG00046: 1.3714236 1.4052829 1.4335123 1.4335123 1.4611503 :EIG00051: 1.5466271 1.5466271 1.6407735 1.6982506 1.7049951 :EIG00056: 1.7049951 1.7078654 1.7302825 1.7628900 1.8656524 :EIG00061: 1.9275137 1.9275137 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156191 0.211070 2.00000000 :BAN00023: 23 0.181897 0.225371 2.00000000 :BAN00024: 24 0.209961 0.292428 2.00000000 :BAN00025: 25 0.240569 0.292428 2.00000000 :BAN00026: 26 0.241146 0.323973 2.00000000 :BAN00027: 27 0.266325 0.330426 2.00000000 :BAN00028: 28 0.274685 0.373397 1.96409426 :BAN00029: 29 0.316332 0.401397 1.88423820 :BAN00030: 30 0.317361 0.414526 1.81805868 :BAN00031: 31 0.347996 0.472228 0.21561023 :BAN00032: 32 0.348555 0.485486 0.11799864 :BAN00033: 33 0.422261 0.591829 0.00000000 :BAN00034: 34 0.422365 0.591829 0.00000000 :BAN00035: 35 0.678707 0.857599 0.00000000 :BAN00036: 36 0.680032 0.877423 0.00000000 :BAN00037: 37 0.699893 0.914943 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2615 0.0328 2.1654 4.3533 0.0000 1.3561 1.1938 1.3015 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2020 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.241668 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027859 :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 9.9765 0.0152 0.6057 1.1511 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7423 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.472699 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.040534504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418212776 Ry :2S 001: 2S -59.342557508 Ry :2PP001: 2P* -51.044681557 Ry :2P 001: 2P -50.127267654 Ry :3S 001: 3S -6.014637088 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.994 0.000 0.000 -852.994 :1S 002: 1S -2322.268431350 Ry :2S 002: 2S -355.324681089 Ry :2PP002: 2P* -332.849827430 Ry :2P 002: 2P -312.674887675 Ry :3S 002: 3S -70.068926358 Ry :3PP002: 3P* -60.831067609 Ry :3P 002: 3P -57.070759172 Ry :3DD002: 3D* -40.782627574 Ry :3D 002: 3D -39.996344977 Ry :4S 002: 4S -11.268318923 Ry :4PP002: 4P* -8.094556005 Ry :4P 002: 4P -7.381117393 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846841 0.000000 14883.087194 14888.934035 :RTO002: 2 114.722426 0.000000 226135.409398 226250.131824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3998905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2716430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4037830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006937 :DIS : CHARGE DISTANCE ( 0.0014408 for atom 1 spin 1) 0.0010673 :BIG check (qbig,qrms,qtot) 0.480D-03 0.800D-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 7.37602 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002646 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.9835 Expected 0.0516 Next 0.0458 All 0.9829 :INFO : Bounds 0.699D-01 0.200D+00 0.218D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 0.983 PRED 0.052 NEXT 0.046 :INFO : DMIXM and Projections 0.699D-01 0.458D-01 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.152D-03 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.776D-03 |PRATT|= 0.111D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4038189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.281950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.646 0.000 0.000 -48.646 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 -48.646 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 -48.646000000 partial forces ------- FeTe.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22157 *10**21 V / m**2 V20 TOT/SRF= -0.19189 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 0.11079 0.00000 0.00000 0.11079 0.00000 0.00000 0.00000 0.11079 0.00000 0.00000 0.11079 0.00000 0.00000 0.00000 -0.22157 0.00000 0.00000 -0.22157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10650E+00 :EFG002: EFG = -8.42488 *10**21 V / m**2 V20 TOT/SRF= -7.29616 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 4.21244 0.00000 0.00000 4.21244 0.00000 0.00000 0.00000 4.21244 0.00000 0.00000 4.21244 0.00000 0.00000 0.00000 -8.42488 0.00000 0.00000 -8.42488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.766 0.000 0.000 804.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391500E-03 :DEN : DENSITY INTEGRALS = -12809.130156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48798 0.64093 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22147 -0.48798 -0.73349 v5,v5c,v5x 0.12950 0.64093 -0.51143 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01084 0.71226 -0.70142 v5,v5c,v5x 0.01084 0.71226 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263094 -3.5263094 -3.5190696 -3.5190696 -3.5181554 :EIG00006: -3.5165524 -2.2578680 -2.2578429 -2.2566330 -2.2565439 :EIG00011: -2.2563843 -2.2563843 -2.2561404 -2.2561404 -2.2550350 :EIG00016: -2.2549931 -0.4891912 -0.3862110 0.0061695 0.1534181 :EIG00021: 0.1886424 0.1886424 0.2066581 0.2771404 0.2771404 :EIG00026: 0.2869168 0.3185549 0.3733489 0.3905036 0.3905036 :EIG00031: 0.4170764 0.4577952 0.5918224 0.5918224 0.6902429 :EIG00036: 0.7938422 0.7970365 0.8610503 0.8610503 0.8679421 :EIG00041: 1.1336741 1.1476986 1.1561050 1.3371360 1.3371360 :EIG00046: 1.3714287 1.4052848 1.4335154 1.4335154 1.4611510 :EIG00051: 1.5466266 1.5466266 1.6407796 1.6982524 1.7049970 :EIG00056: 1.7049970 1.7078610 1.7302776 1.7628937 1.8656510 :EIG00061: 1.9275084 1.9275084 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156184 0.211060 2.00000000 :BAN00023: 23 0.181888 0.225368 2.00000000 :BAN00024: 24 0.209954 0.292409 2.00000000 :BAN00025: 25 0.240541 0.292409 2.00000000 :BAN00026: 26 0.241118 0.323943 2.00000000 :BAN00027: 27 0.266296 0.330409 2.00000000 :BAN00028: 28 0.274658 0.373358 1.96405499 :BAN00029: 29 0.316299 0.401380 1.88436376 :BAN00030: 30 0.317327 0.414511 1.81806969 :BAN00031: 31 0.347961 0.472214 0.21555189 :BAN00032: 32 0.348521 0.485474 0.11795967 :BAN00033: 33 0.422233 0.591822 0.00000000 :BAN00034: 34 0.422337 0.591822 0.00000000 :BAN00035: 35 0.678701 0.857597 0.00000000 :BAN00036: 36 0.680027 0.877421 0.00000000 :BAN00037: 37 0.699884 0.914938 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86708 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2618 0.0328 2.1654 4.3533 0.0000 1.3561 1.1938 1.3016 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2022 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.241069 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027749 :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 9.9765 0.0152 0.6056 1.1510 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7422 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.474140 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041201784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418263808 Ry :2S 001: 2S -59.342608714 Ry :2PP001: 2P* -51.044732926 Ry :2P 001: 2P -50.127319003 Ry :3S 001: 3S -6.014678744 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.369 0.000 0.000 -853.369 :1S 002: 1S -2322.268410393 Ry :2S 002: 2S -355.324660469 Ry :2PP002: 2P* -332.849806712 Ry :2P 002: 2P -312.674866987 Ry :3S 002: 3S -70.068907426 Ry :3PP002: 3P* -60.831048599 Ry :3P 002: 3P -57.070740264 Ry :3DD002: 3D* -40.782608392 Ry :3D 002: 3D -39.996325827 Ry :4S 002: 4S -11.268304130 Ry :4PP002: 4P* -8.094541506 Ry :4P 002: 4P -7.381103128 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846951 0.000000 14883.087488 14888.934440 :RTO002: 2 114.722003 0.000000 226135.408630 226250.130633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2718756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4038189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005906 :DIS : CHARGE DISTANCE ( 0.0012060 for atom 1 spin 1) 0.0008983 :BIG check (qbig,qrms,qtot) 0.402D-03 0.671D-03 0.898D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0000614 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002201 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.8370 Expected 0.0458 Next 0.0537 All 0.8320 :INFO : Bounds 0.840D-01 0.200D+00 0.186D+01 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 4.857 RED 0.837 PRED 0.046 NEXT 0.054 :INFO : DMIXM and Projections 0.840D-01 0.537D-01 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.156D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.111D-02 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4038269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.282004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.603 0.000 0.000 -48.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.603000000 partial forces ------- FeTe.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22198 *10**21 V / m**2 V20 TOT/SRF= -0.19224 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 0.11099 0.00000 0.00000 0.11099 0.00000 0.00000 0.00000 0.11099 0.00000 0.00000 0.11099 0.00000 0.00000 0.00000 -0.22198 0.00000 0.00000 -0.22198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10650E+00 :EFG002: EFG = -8.42497 *10**21 V / m**2 V20 TOT/SRF= -7.29623 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 4.21248 0.00000 0.00000 4.21248 0.00000 0.00000 0.00000 4.21248 0.00000 0.00000 4.21248 0.00000 0.00000 0.00000 -8.42497 0.00000 0.00000 -8.42497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.861 0.000 0.000 804.861 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391623E-03 :DEN : DENSITY INTEGRALS = -12809.130149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48799 0.64094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48799 -0.73349 v5,v5c,v5x 0.12951 0.64094 -0.51143 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01084 0.71226 -0.70142 v5,v5c,v5x 0.01084 0.71226 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263179 -3.5263179 -3.5190781 -3.5190781 -3.5181629 :EIG00006: -3.5165600 -2.2578648 -2.2578397 -2.2566298 -2.2565407 :EIG00011: -2.2563811 -2.2563811 -2.2561372 -2.2561372 -2.2550319 :EIG00016: -2.2549900 -0.4891905 -0.3862101 0.0061688 0.1534131 :EIG00021: 0.1886378 0.1886378 0.2066510 0.2771376 0.2771376 :EIG00026: 0.2869119 0.3185490 0.3733408 0.3904996 0.3904996 :EIG00031: 0.4170682 0.4577958 0.5918213 0.5918213 0.6902425 :EIG00036: 0.7938403 0.7970353 0.8610493 0.8610493 0.8679420 :EIG00041: 1.1336736 1.1476983 1.1561047 1.3371348 1.3371348 :EIG00046: 1.3714302 1.4052855 1.4335164 1.4335164 1.4611510 :EIG00051: 1.5466266 1.5466266 1.6407805 1.6982529 1.7049974 :EIG00056: 1.7049974 1.7078599 1.7302768 1.7628938 1.8656505 :EIG00061: 1.9275075 1.9275075 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156183 0.211058 2.00000000 :BAN00023: 23 0.181886 0.225367 2.00000000 :BAN00024: 24 0.209953 0.292405 2.00000000 :BAN00025: 25 0.240535 0.292405 2.00000000 :BAN00026: 26 0.241112 0.323937 2.00000000 :BAN00027: 27 0.266290 0.330405 2.00000000 :BAN00028: 28 0.274652 0.373350 1.96404665 :BAN00029: 29 0.316292 0.401377 1.88439041 :BAN00030: 30 0.317320 0.414508 1.81807245 :BAN00031: 31 0.347954 0.472211 0.21553881 :BAN00032: 32 0.348513 0.485472 0.11795168 :BAN00033: 33 0.422227 0.591821 0.00000000 :BAN00034: 34 0.422332 0.591821 0.00000000 :BAN00035: 35 0.678699 0.857597 0.00000000 :BAN00036: 36 0.680025 0.877420 0.00000000 :BAN00037: 37 0.699883 0.914936 0.00000000 Energy to separate low and high energystates: -0.04383 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86708 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2618 0.0328 2.1654 4.3533 0.0000 1.3561 1.1938 1.3016 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: 0.0799 -0.4411 6.0620 -3.4851 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1296 0.4567 0.1828 6.2023 0.3030 0.0265 0.2253 :VZZ001: EFG INSIDE SPHERE 1 = -0.240924 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027725 :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 9.9765 0.0152 0.6056 1.1510 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7421 0.1780 0.0543 0.2614 0.0150 0.2938 :VZZ002: EFG INSIDE SPHERE 2 = -8.474461 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.041332221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418270841 Ry :2S 001: 2S -59.342616989 Ry :2PP001: 2P* -51.044741052 Ry :2P 001: 2P -50.127327142 Ry :3S 001: 3S -6.014687115 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.450 0.000 0.000 -853.450 :1S 002: 1S -2322.268405614 Ry :2S 002: 2S -355.324655797 Ry :2PP002: 2P* -332.849802015 Ry :2P 002: 2P -312.674862297 Ry :3S 002: 3S -70.068903121 Ry :3PP002: 3P* -60.831044278 Ry :3P 002: 3P -57.070735963 Ry :3DD002: 3D* -40.782604035 Ry :3D 002: 3D -39.996321476 Ry :4S 002: 4S -11.268300668 Ry :4PP002: 4P* -8.094538103 Ry :4P 002: 4P -7.381099770 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846982 0.000000 14883.087490 14888.934473 :RTO002: 2 114.721906 0.000000 226135.408471 226250.130378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2719252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4038269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005666 :DIS : CHARGE DISTANCE ( 0.0011589 for atom 1 spin 1) 0.0008628 :BIG check (qbig,qrms,qtot) 0.386D-03 0.645D-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 7.37612 DISTAN 0.0000588 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0002113 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.9587 Expected 0.0537 Next 0.0159 All 0.9600 :INFO : Bounds 0.875D-01 0.200D+00 0.630D+01 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 4.921 RED 0.959 PRED 0.054 NEXT 0.016 :INFO : DMIXM and Projections 0.875D-01 0.159D-01 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.158D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.111D-02 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4039048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.282016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.589 0.000 0.000 -48.589 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.589 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.589000000 partial forces ------- FeTe.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22446 *10**21 V / m**2 V20 TOT/SRF= -0.19438 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 0.11223 0.00000 0.00000 0.11223 0.00000 0.00000 0.00000 0.11223 0.00000 0.00000 0.11223 0.00000 0.00000 0.00000 -0.22446 0.00000 0.00000 -0.22446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10652E+00 :EFG002: EFG = -8.42557 *10**21 V / m**2 V20 TOT/SRF= -7.29676 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 4.21279 0.00000 0.00000 4.21279 0.00000 0.00000 0.00000 4.21279 0.00000 0.00000 4.21279 0.00000 0.00000 0.00000 -8.42557 0.00000 0.00000 -8.42557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.601 0.000 0.000 805.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444613E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444613E-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 = -12809.130509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48805 0.64097 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22153 -0.48805 -0.73348 v5,v5c,v5x 0.12954 0.64097 -0.51144 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01084 0.71227 -0.70142 v5,v5c,v5x 0.01084 0.71227 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5263897 -3.5263897 -3.5191504 -3.5191504 -3.5182268 :EIG00006: -3.5166240 -2.2578364 -2.2578114 -2.2566013 -2.2565122 :EIG00011: -2.2563530 -2.2563530 -2.2561091 -2.2561091 -2.2550044 :EIG00016: -2.2549624 -0.4891849 -0.3862017 0.0061621 0.1533696 :EIG00021: 0.1885981 0.1885981 0.2065884 0.2771132 0.2771132 :EIG00026: 0.2868695 0.3184981 0.3732716 0.3904656 0.3904656 :EIG00031: 0.4169981 0.4578020 0.5918129 0.5918129 0.6902381 :EIG00036: 0.7938233 0.7970256 0.8610399 0.8610399 0.8679410 :EIG00041: 1.1336692 1.1476962 1.1561034 1.3371231 1.3371231 :EIG00046: 1.3714449 1.4052925 1.4335262 1.4335262 1.4611510 :EIG00051: 1.5466267 1.5466267 1.6407864 1.6982576 1.7050008 :EIG00056: 1.7050008 1.7078491 1.7302705 1.7628918 1.8656450 :EIG00061: 1.9275003 1.9275003 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156169 0.211042 2.00000000 :BAN00023: 23 0.181868 0.225361 2.00000000 :BAN00024: 24 0.209941 0.292368 2.00000000 :BAN00025: 25 0.240482 0.292368 2.00000000 :BAN00026: 26 0.241060 0.323882 2.00000000 :BAN00027: 27 0.266236 0.330375 2.00000000 :BAN00028: 28 0.274601 0.373281 1.96397467 :BAN00029: 29 0.316231 0.401346 1.88461960 :BAN00030: 30 0.317257 0.414480 1.81809825 :BAN00031: 31 0.347892 0.472187 0.21542396 :BAN00032: 32 0.348451 0.485453 0.11788352 :BAN00033: 33 0.422178 0.591813 0.00000000 :BAN00034: 34 0.422283 0.591813 0.00000000 :BAN00035: 35 0.678689 0.857594 0.00000000 :BAN00036: 36 0.680016 0.877416 0.00000000 :BAN00037: 37 0.699868 0.914923 0.00000000 Energy to separate low and high energystates: -0.04384 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86702 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5187 6.2622 0.0328 2.1654 4.3533 0.0000 1.3561 1.1940 1.3016 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: 0.0799 -0.4411 6.0620 -3.4852 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1295 0.4567 0.1828 6.2027 0.3029 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.239699 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9765 0.0152 0.6056 1.1508 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7419 0.1780 0.0543 0.2613 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.477328 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.042429730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418305905 Ry :2S 001: 2S -59.342672360 Ry :2PP001: 2P* -51.044793728 Ry :2P 001: 2P -50.127380057 Ry :3S 001: 3S -6.014757600 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.089 0.000 0.000 -854.089 :1S 002: 1S -2322.268364589 Ry :2S 002: 2S -355.324615714 Ry :2PP002: 2P* -332.849761703 Ry :2P 002: 2P -312.674822052 Ry :3S 002: 3S -70.068865948 Ry :3PP002: 3P* -60.831006968 Ry :3P 002: 3P -57.070698822 Ry :3DD002: 3D* -40.782566453 Ry :3D 002: 3D -39.996283948 Ry :4S 002: 4S -11.268270070 Ry :4PP002: 4P* -8.094507951 Ry :4P 002: 4P -7.381069977 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847284 0.000000 14883.087120 14888.934404 :RTO002: 2 114.721032 0.000000 226135.407183 226250.128215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4039048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2732391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003481 :DIS : CHARGE DISTANCE ( 0.0007594 for atom 1 spin 1) 0.0005537 :BIG check (qbig,qrms,qtot) 0.253D-03 0.418D-03 0.554D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37616 DISTAN 0.0000351 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0001378 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.580D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.6255 Expected 0.0159 Next 0.0921 All 0.6508 :INFO : Bounds 0.135D+00 0.200D+00 0.109D+01 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 5.802 RED 0.625 PRED 0.016 NEXT 0.092 :INFO : DMIXM and Projections 0.135D+00 0.921D-01 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.170D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.111D-02 ANGLE= 63.4 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4040503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.282116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.488 0.000 0.000 -48.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.488000000 partial forces ------- FeTe.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22971 *10**21 V / m**2 V20 TOT/SRF= -0.19894 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 0.11486 0.00000 0.00000 0.11486 0.00000 0.00000 0.00000 0.11486 0.00000 0.00000 0.11486 0.00000 0.00000 0.00000 -0.22971 0.00000 0.00000 -0.22971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.42804 *10**21 V / m**2 V20 TOT/SRF= -7.29890 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 4.21402 0.00000 0.00000 4.21402 0.00000 0.00000 0.00000 4.21402 0.00000 0.00000 4.21402 0.00000 0.00000 0.00000 -8.42804 0.00000 0.00000 -8.42804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.753 0.000 0.000 806.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394074E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394074E-03 :DEN : DENSITY INTEGRALS = -12809.129961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265170 -3.5265170 -3.5192785 -3.5192785 -3.5183445 :EIG00006: -3.5167418 -2.2577935 -2.2577685 -2.2565582 -2.2564691 :EIG00011: -2.2563103 -2.2563103 -2.2560663 -2.2560663 -2.2549622 :EIG00016: -2.2549202 -0.4891759 -0.3861884 0.0061509 0.1532963 :EIG00021: 0.1885282 0.1885282 0.2064817 0.2770698 0.2770698 :EIG00026: 0.2867926 0.3184066 0.3731511 0.3904043 0.3904043 :EIG00031: 0.4168762 0.4578106 0.5917947 0.5917947 0.6902323 :EIG00036: 0.7937953 0.7970064 0.8610250 0.8610250 0.8679381 :EIG00041: 1.1336616 1.1476915 1.1560985 1.3371049 1.3371049 :EIG00046: 1.3714662 1.4053018 1.4335397 1.4335397 1.4611511 :EIG00051: 1.5466257 1.5466257 1.6407999 1.6982638 1.7050063 :EIG00056: 1.7050063 1.7078317 1.7302575 1.7628942 1.8656376 :EIG00061: 1.9274860 1.9274860 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156145 0.211013 2.00000000 :BAN00023: 23 0.181837 0.225349 2.00000000 :BAN00024: 24 0.209918 0.292304 2.00000000 :BAN00025: 25 0.240390 0.292304 2.00000000 :BAN00026: 26 0.240969 0.323785 2.00000000 :BAN00027: 27 0.266143 0.330321 2.00000000 :BAN00028: 28 0.274512 0.373160 1.96385181 :BAN00029: 29 0.316124 0.401292 1.88500196 :BAN00030: 30 0.317147 0.414431 1.81814081 :BAN00031: 31 0.347781 0.472143 0.21524177 :BAN00032: 32 0.348341 0.485416 0.11776366 :BAN00033: 33 0.422090 0.591795 0.00000000 :BAN00034: 34 0.422195 0.591795 0.00000000 :BAN00035: 35 0.678670 0.857588 0.00000000 :BAN00036: 36 0.679997 0.877408 0.00000000 :BAN00037: 37 0.699842 0.914902 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5187 6.2629 0.0328 2.1654 4.3533 0.0000 1.3562 1.1941 1.3017 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3699 0.1295 0.4567 0.1827 6.2034 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.238772 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: 1.2769 1.7561 9.9765 0.0152 0.6055 1.1506 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1503 1.7416 0.1779 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.482136 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.044523529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4819700041 = 26.1161867407 sum_i Sigma_oo(i)*n(i)/2= 81.5525811677 *n/2= 81.6370358103 :EORB -0.757780763038 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418393874 Ry :2S 001: 2S -59.342789435 Ry :2PP001: 2P* -51.044907206 Ry :2P 001: 2P -50.127493849 Ry :3S 001: 3S -6.014884833 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.116 0.000 0.000 -855.116 :1S 002: 1S -2322.268300239 Ry :2S 002: 2S -355.324553243 Ry :2PP002: 2P* -332.849698789 Ry :2P 002: 2P -312.674759269 Ry :3S 002: 3S -70.068808819 Ry :3PP002: 3P* -60.830949598 Ry :3P 002: 3P -57.070641738 Ry :3DD002: 3D* -40.782508594 Ry :3D 002: 3D -39.996226183 Ry :4S 002: 4S -11.268223477 Ry :4PP002: 4P* -8.094462061 Ry :4P 002: 4P -7.381024651 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847739 0.000000 14883.086976 14888.934715 :RTO002: 2 114.719669 0.000000 226135.405162 226250.124832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3983760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4040503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0000456 for atom 1 spin 1) 0.0000330 :BIG check (qbig,qrms,qtot) 0.152D-04 0.250D-04 0.330D-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 7.37628 DISTAN 0.0000095 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.1971 Expected 0.0921 Next 0.8136 All 0.0746 :INFO : Bounds 0.269D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 5.114 RED 0.197 PRED 0.092 NEXT 0.814 :INFO : DMIXM and Projections 0.123D+00 0.814D+00 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.372D-04 ANGLE= 7.4 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.756D-04 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4040665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.282291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.363 0.000 0.000 -48.363 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 -48.363 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 -48.363000000 partial forces ------- FeTe.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22919 *10**21 V / m**2 V20 TOT/SRF= -0.19848 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 0.11459 0.00000 0.00000 0.11459 0.00000 0.00000 0.00000 0.11459 0.00000 0.00000 0.11459 0.00000 0.00000 0.00000 -0.22919 0.00000 0.00000 -0.22919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.42910 *10**21 V / m**2 V20 TOT/SRF= -7.29981 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 4.21455 0.00000 0.00000 4.21455 0.00000 0.00000 0.00000 4.21455 0.00000 0.00000 4.21455 0.00000 0.00000 0.00000 -8.42910 0.00000 0.00000 -8.42910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.634 0.000 0.000 806.634 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393839E-03 :DEN : DENSITY INTEGRALS = -12809.129334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265187 -3.5265187 -3.5192802 -3.5192802 -3.5183485 :EIG00006: -3.5167459 -2.2577980 -2.2577729 -2.2565626 -2.2564735 :EIG00011: -2.2563142 -2.2563142 -2.2560703 -2.2560703 -2.2549660 :EIG00016: -2.2549240 -0.4891768 -0.3861895 0.0061508 0.1532963 :EIG00021: 0.1885266 0.1885266 0.2064813 0.2770683 0.2770683 :EIG00026: 0.2867899 0.3184036 0.3731502 0.3904026 0.3904026 :EIG00031: 0.4168751 0.4578094 0.5917925 0.5917925 0.6902320 :EIG00036: 0.7937950 0.7970050 0.8610251 0.8610251 0.8679367 :EIG00041: 1.1336606 1.1476913 1.1560976 1.3371051 1.3371051 :EIG00046: 1.3714656 1.4053007 1.4335387 1.4335387 1.4611506 :EIG00051: 1.5466248 1.5466248 1.6407989 1.6982624 1.7050056 :EIG00056: 1.7050056 1.7078313 1.7302567 1.7628938 1.8656374 :EIG00061: 1.9274859 1.9274859 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156145 0.211012 2.00000000 :BAN00023: 23 0.181835 0.225348 2.00000000 :BAN00024: 24 0.209917 0.292303 2.00000000 :BAN00025: 25 0.240388 0.292303 2.00000000 :BAN00026: 26 0.240968 0.323782 2.00000000 :BAN00027: 27 0.266142 0.330318 2.00000000 :BAN00028: 28 0.274511 0.373159 1.96385229 :BAN00029: 29 0.316122 0.401290 1.88499487 :BAN00030: 30 0.317145 0.414430 1.81814139 :BAN00031: 31 0.347779 0.472142 0.21524904 :BAN00032: 32 0.348339 0.485415 0.11776239 :BAN00033: 33 0.422088 0.591793 0.00000000 :BAN00034: 34 0.422193 0.591793 0.00000000 :BAN00035: 35 0.678669 0.857587 0.00000000 :BAN00036: 36 0.679996 0.877407 0.00000000 :BAN00037: 37 0.699842 0.914901 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1299 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.359899 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.422984 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037467092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418389974 Ry :2S 001: 2S -59.342790104 Ry :2PP001: 2P* -51.044907324 Ry :2P 001: 2P -50.127494016 Ry :3S 001: 3S -6.014887448 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.041 0.000 0.000 -855.041 :1S 002: 1S -2322.268308072 Ry :2S 002: 2S -355.324560923 Ry :2PP002: 2P* -332.849706509 Ry :2P 002: 2P -312.674766977 Ry :3S 002: 3S -70.068815772 Ry :3PP002: 3P* -60.830956587 Ry :3P 002: 3P -57.070648679 Ry :3DD002: 3D* -40.782515657 Ry :3D 002: 3D -39.996233231 Ry :4S 002: 4S -11.268228375 Ry :4PP002: 4P* -8.094466808 Ry :4P 002: 4P -7.381029279 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850497 0.000000 14883.086929 14888.937426 :RTO002: 2 114.738407 0.000000 226135.405526 226250.143933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2686924 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4040665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021467 :DIS : CHARGE DISTANCE ( 0.0030359 for atom 1 spin 1) 0.0025913 :BIG check (qbig,qrms,qtot) 0.101D-02 0.186D-02 0.259D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002676 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005213 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 45.3868 Expected 0.8136 Next 0.0190 All 52.3513 :INFO : Bounds 0.615D-01 0.200D+00 0.526D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.971 RED 45.387 PRED 0.814 NEXT 0.019 :INFO : DMIXM and Projections 0.615D-01 0.190D-01 :DIRP : |BROYD|= 0.611D-04 |PRATT|= 0.509D-03 ANGLE= 83.3 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.197D-02 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4040515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.407 0.000 0.000 -48.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.407000000 partial forces ------- FeTe.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22988 *10**21 V / m**2 V20 TOT/SRF= -0.19908 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 0.11494 0.00000 0.00000 0.11494 0.00000 0.00000 0.00000 0.11494 0.00000 0.00000 0.11494 0.00000 0.00000 0.00000 -0.22988 0.00000 0.00000 -0.22988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.42824 *10**21 V / m**2 V20 TOT/SRF= -7.29907 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 4.21412 0.00000 0.00000 4.21412 0.00000 0.00000 0.00000 4.21412 0.00000 0.00000 4.21412 0.00000 0.00000 0.00000 -8.42824 0.00000 0.00000 -8.42824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.736 0.000 0.000 806.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394119E-03 :DEN : DENSITY INTEGRALS = -12809.129736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265178 -3.5265178 -3.5192792 -3.5192792 -3.5183451 :EIG00006: -3.5167425 -2.2577947 -2.2577696 -2.2565593 -2.2564702 :EIG00011: -2.2563113 -2.2563113 -2.2560674 -2.2560674 -2.2549632 :EIG00016: -2.2549212 -0.4891760 -0.3861886 0.0061511 0.1532965 :EIG00021: 0.1885281 0.1885281 0.2064818 0.2770696 0.2770696 :EIG00026: 0.2867923 0.3184063 0.3731508 0.3904040 0.3904040 :EIG00031: 0.4168757 0.4578102 0.5917940 0.5917940 0.6902324 :EIG00036: 0.7937953 0.7970062 0.8610252 0.8610252 0.8679380 :EIG00041: 1.1336615 1.1476913 1.1560981 1.3371052 1.3371052 :EIG00046: 1.3714657 1.4053013 1.4335393 1.4335393 1.4611512 :EIG00051: 1.5466255 1.5466255 1.6407998 1.6982634 1.7050062 :EIG00056: 1.7050062 1.7078319 1.7302572 1.7628946 1.8656377 :EIG00061: 1.9274859 1.9274859 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156145 0.211012 2.00000000 :BAN00023: 23 0.181837 0.225349 2.00000000 :BAN00024: 24 0.209918 0.292304 2.00000000 :BAN00025: 25 0.240390 0.292304 2.00000000 :BAN00026: 26 0.240969 0.323785 2.00000000 :BAN00027: 27 0.266143 0.330320 2.00000000 :BAN00028: 28 0.274512 0.373160 1.96385178 :BAN00029: 29 0.316124 0.401292 1.88500245 :BAN00030: 30 0.317147 0.414431 1.81814008 :BAN00031: 31 0.347781 0.472143 0.21524263 :BAN00032: 32 0.348341 0.485416 0.11776306 :BAN00033: 33 0.422090 0.591794 0.00000000 :BAN00034: 34 0.422195 0.591794 0.00000000 :BAN00035: 35 0.678670 0.857588 0.00000000 :BAN00036: 36 0.679997 0.877408 0.00000000 :BAN00037: 37 0.699842 0.914902 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1299 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.359233 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.423035 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037354362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418397947 Ry :2S 001: 2S -59.342792546 Ry :2PP001: 2P* -51.044910474 Ry :2P 001: 2P -50.127497103 Ry :3S 001: 3S -6.014885669 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.112 0.000 0.000 -855.112 :1S 002: 1S -2322.268302490 Ry :2S 002: 2S -355.324555255 Ry :2PP002: 2P* -332.849700849 Ry :2P 002: 2P -312.674761314 Ry :3S 002: 3S -70.068810445 Ry :3PP002: 3P* -60.830951241 Ry :3P 002: 3P -57.070643365 Ry :3DD002: 3D* -40.782510265 Ry :3D 002: 3D -39.996227848 Ry :4S 002: 4S -11.268224684 Ry :4PP002: 4P* -8.094463245 Ry :4P 002: 4P -7.381025816 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850498 0.000000 14883.087031 14888.937530 :RTO002: 2 114.738343 0.000000 226135.405223 226250.143566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2686871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4040515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021477 :DIS : CHARGE DISTANCE ( 0.0030450 for atom 1 spin 1) 0.0025964 :BIG check (qbig,qrms,qtot) 0.102D-02 0.186D-02 0.260D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002674 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005227 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 1.0009 Expected 0.0190 Next 0.0053 All 1.0024 :INFO : Bounds 0.613D-01 0.200D+00 0.188D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 4.809 RED 1.001 PRED 0.019 NEXT 0.005 :INFO : DMIXM and Projections 0.613D-01 0.532D-02 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.491D-03 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.434D-03 |PRATT|= 0.196D-02 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248372 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268686 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE295:295. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22795 *10**21 V / m**2 V20 TOT/SRF= -0.19741 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 0.11398 0.00000 0.00000 0.11398 0.00000 0.00000 0.00000 0.11398 0.00000 0.00000 0.11398 0.00000 0.00000 0.00000 -0.22795 0.00000 0.00000 -0.22795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43132 *10**21 V / m**2 V20 TOT/SRF= -7.30174 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 4.21566 0.00000 0.00000 4.21566 0.00000 0.00000 0.00000 4.21566 0.00000 0.00000 4.21566 0.00000 0.00000 0.00000 -8.43132 0.00000 0.00000 -8.43132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.380 0.000 0.000 806.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393142E-03 :DEN : DENSITY INTEGRALS = -12809.128375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265221 -3.5265221 -3.5192836 -3.5192836 -3.5183570 :EIG00006: -3.5167544 -2.2578056 -2.2577805 -2.2565702 -2.2564811 :EIG00011: -2.2563211 -2.2563211 -2.2560772 -2.2560772 -2.2549725 :EIG00016: -2.2549306 -0.4891784 -0.3861915 0.0061501 0.1532952 :EIG00021: 0.1885224 0.1885224 0.2064793 0.2770649 0.2770649 :EIG00026: 0.2867838 0.3183967 0.3731476 0.3903986 0.3903986 :EIG00031: 0.4168724 0.4578072 0.5917887 0.5917887 0.6902311 :EIG00036: 0.7937941 0.7970021 0.8610247 0.8610247 0.8679337 :EIG00041: 1.1336585 1.1476910 1.1560963 1.3371047 1.3371047 :EIG00046: 1.3714651 1.4052992 1.4335374 1.4335374 1.4611493 :EIG00051: 1.5466232 1.5466232 1.6407972 1.6982599 1.7050044 :EIG00056: 1.7050044 1.7078299 1.7302555 1.7628923 1.8656368 :EIG00061: 1.9274856 1.9274856 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156144 0.211009 2.00000000 :BAN00023: 23 0.181832 0.225345 2.00000000 :BAN00024: 24 0.209914 0.292299 2.00000000 :BAN00025: 25 0.240384 0.292299 2.00000000 :BAN00026: 26 0.240964 0.323776 2.00000000 :BAN00027: 27 0.266140 0.330313 2.00000000 :BAN00028: 28 0.274507 0.373157 1.96385237 :BAN00029: 29 0.316117 0.401287 1.88498205 :BAN00030: 30 0.317142 0.414426 1.81814425 :BAN00031: 31 0.347773 0.472138 0.21526165 :BAN00032: 32 0.348333 0.485411 0.11775967 :BAN00033: 33 0.422083 0.591789 0.00000000 :BAN00034: 34 0.422188 0.591789 0.00000000 :BAN00035: 35 0.678667 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699840 0.914900 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.361326 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.422886 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037755441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418370213 Ry :2S 001: 2S -59.342784498 Ry :2PP001: 2P* -51.044899910 Ry :2P 001: 2P -50.127486765 Ry :3S 001: 3S -6.014892690 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.872 0.000 0.000 -854.872 :1S 002: 1S -2322.268320913 Ry :2S 002: 2S -355.324574016 Ry :2PP002: 2P* -332.849719572 Ry :2P 002: 2P -312.674780049 Ry :3S 002: 3S -70.068828191 Ry :3PP002: 3P* -60.830969044 Ry :3P 002: 3P -57.070661067 Ry :3DD002: 3D* -40.782528212 Ry :3D 002: 3D -39.996245767 Ry :4S 002: 4S -11.268237037 Ry :4PP002: 4P* -8.094475171 Ry :4P 002: 4P -7.381037411 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850495 0.000000 14883.086682 14888.937176 :RTO002: 2 114.738554 0.000000 226135.406242 226250.144795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248372 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021429 :DIS : CHARGE DISTANCE ( 0.0030090 for atom 1 spin 1) 0.0025760 :BIG check (qbig,qrms,qtot) 0.100D-02 0.185D-02 0.258D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002680 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005173 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.9960 Expected 0.0053 Next 0.0049 All 0.9905 :INFO : Bounds 0.619D-01 0.200D+00 0.204D+02 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.657 RED 0.996 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.619D-01 0.490D-02 :DIRP : |BROYD|= 0.216D-04 |PRATT|= 0.481D-03 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.399D-04 |PRATT|= 0.196D-02 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268692 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE296:296. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22837 *10**21 V / m**2 V20 TOT/SRF= -0.19778 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 0.11419 0.00000 0.00000 0.11419 0.00000 0.00000 0.00000 0.11419 0.00000 0.00000 0.11419 0.00000 0.00000 0.00000 -0.22837 0.00000 0.00000 -0.22837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43157 *10**21 V / m**2 V20 TOT/SRF= -7.30195 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 4.21578 0.00000 0.00000 4.21578 0.00000 0.00000 0.00000 4.21578 0.00000 0.00000 4.21578 0.00000 0.00000 0.00000 -8.43157 0.00000 0.00000 -8.43157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.395 0.000 0.000 806.395 :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 0.4393066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393066E-03 :DEN : DENSITY INTEGRALS = -12809.128370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265227 -3.5265227 -3.5192842 -3.5192842 -3.5183568 :EIG00006: -3.5167542 -2.2578057 -2.2577807 -2.2565703 -2.2564813 :EIG00011: -2.2563212 -2.2563212 -2.2560773 -2.2560773 -2.2549726 :EIG00016: -2.2549306 -0.4891784 -0.3861915 0.0061500 0.1532949 :EIG00021: 0.1885223 0.1885223 0.2064787 0.2770648 0.2770648 :EIG00026: 0.2867838 0.3183968 0.3731470 0.3903985 0.3903985 :EIG00031: 0.4168717 0.4578071 0.5917887 0.5917887 0.6902311 :EIG00036: 0.7937941 0.7970021 0.8610246 0.8610246 0.8679337 :EIG00041: 1.1336586 1.1476910 1.1560962 1.3371046 1.3371046 :EIG00046: 1.3714649 1.4052991 1.4335373 1.4335373 1.4611493 :EIG00051: 1.5466231 1.5466231 1.6407975 1.6982599 1.7050044 :EIG00056: 1.7050044 1.7078299 1.7302553 1.7628925 1.8656369 :EIG00061: 1.9274854 1.9274854 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156143 0.211009 2.00000000 :BAN00023: 23 0.181832 0.225345 2.00000000 :BAN00024: 24 0.209914 0.292298 2.00000000 :BAN00025: 25 0.240384 0.292298 2.00000000 :BAN00026: 26 0.240963 0.323776 2.00000000 :BAN00027: 27 0.266140 0.330313 2.00000000 :BAN00028: 28 0.274507 0.373156 1.96385058 :BAN00029: 29 0.316117 0.401287 1.88497931 :BAN00030: 30 0.317141 0.414426 1.81814008 :BAN00031: 31 0.347773 0.472138 0.21525498 :BAN00032: 32 0.348333 0.485411 0.11775707 :BAN00033: 33 0.422083 0.591789 0.00000000 :BAN00034: 34 0.422188 0.591789 0.00000000 :BAN00035: 35 0.678667 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699840 0.914900 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.361111 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.422885 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037766179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418370249 Ry :2S 001: 2S -59.342784767 Ry :2PP001: 2P* -51.044900159 Ry :2P 001: 2P -50.127487016 Ry :3S 001: 3S -6.014893044 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.887 0.000 0.000 -854.887 :1S 002: 1S -2322.268320394 Ry :2S 002: 2S -355.324573630 Ry :2PP002: 2P* -332.849719157 Ry :2P 002: 2P -312.674779642 Ry :3S 002: 3S -70.068828071 Ry :3PP002: 3P* -60.830968912 Ry :3P 002: 3P -57.070660946 Ry :3DD002: 3D* -40.782528060 Ry :3D 002: 3D -39.996245619 Ry :4S 002: 4S -11.268237123 Ry :4PP002: 4P* -8.094475265 Ry :4P 002: 4P -7.381037512 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850495 0.000000 14883.086692 14888.937187 :RTO002: 2 114.738562 0.000000 226135.406267 226250.144829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021436 :DIS : CHARGE DISTANCE ( 0.0030075 for atom 1 spin 1) 0.0025756 :BIG check (qbig,qrms,qtot) 0.100D-02 0.185D-02 0.258D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002678 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005170 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9995 Expected 0.0049 Next 0.0046 All 0.9994 :INFO : Bounds 0.619D-01 0.200D+00 0.219D+02 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.999 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.619D-01 0.457D-02 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.467D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.431D-04 |PRATT|= 0.195D-02 ANGLE= 72.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268691 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE297:297. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22882 *10**21 V / m**2 V20 TOT/SRF= -0.19817 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 0.11441 0.00000 0.00000 0.11441 0.00000 0.00000 0.00000 0.11441 0.00000 0.00000 0.11441 0.00000 0.00000 0.00000 -0.22882 0.00000 0.00000 -0.22882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43180 *10**21 V / m**2 V20 TOT/SRF= -7.30215 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 4.21590 0.00000 0.00000 4.21590 0.00000 0.00000 0.00000 4.21590 0.00000 0.00000 4.21590 0.00000 0.00000 0.00000 -8.43180 0.00000 0.00000 -8.43180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.447 0.000 0.000 806.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392989E-03 :DEN : DENSITY INTEGRALS = -12809.128457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265245 -3.5265245 -3.5192860 -3.5192860 -3.5183573 :EIG00006: -3.5167547 -2.2578049 -2.2577799 -2.2565695 -2.2564805 :EIG00011: -2.2563204 -2.2563204 -2.2560765 -2.2560765 -2.2549718 :EIG00016: -2.2549298 -0.4891783 -0.3861914 0.0061497 0.1532935 :EIG00021: 0.1885215 0.1885215 0.2064768 0.2770643 0.2770643 :EIG00026: 0.2867833 0.3183960 0.3731450 0.3903979 0.3903979 :EIG00031: 0.4168698 0.4578073 0.5917887 0.5917887 0.6902309 :EIG00036: 0.7937936 0.7970021 0.8610241 0.8610241 0.8679337 :EIG00041: 1.1336585 1.1476910 1.1560963 1.3371042 1.3371042 :EIG00046: 1.3714654 1.4052994 1.4335376 1.4335376 1.4611492 :EIG00051: 1.5466232 1.5466232 1.6407977 1.6982602 1.7050045 :EIG00056: 1.7050045 1.7078295 1.7302551 1.7628923 1.8656367 :EIG00061: 1.9274853 1.9274853 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156143 0.211009 2.00000000 :BAN00023: 23 0.181832 0.225345 2.00000000 :BAN00024: 24 0.209914 0.292298 2.00000000 :BAN00025: 25 0.240383 0.292298 2.00000000 :BAN00026: 26 0.240962 0.323775 2.00000000 :BAN00027: 27 0.266138 0.330313 2.00000000 :BAN00028: 28 0.274505 0.373154 1.96385064 :BAN00029: 29 0.316116 0.401286 1.88500203 :BAN00030: 30 0.317140 0.414426 1.81814740 :BAN00031: 31 0.347772 0.472138 0.21525702 :BAN00032: 32 0.348332 0.485411 0.11775932 :BAN00033: 33 0.422082 0.591789 0.00000000 :BAN00034: 34 0.422187 0.591789 0.00000000 :BAN00035: 35 0.678667 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699840 0.914899 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.360788 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.422946 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037786275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418369280 Ry :2S 001: 2S -59.342784738 Ry :2PP001: 2P* -51.044900004 Ry :2P 001: 2P -50.127486873 Ry :3S 001: 3S -6.014894374 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.927 0.000 0.000 -854.927 :1S 002: 1S -2322.268318306 Ry :2S 002: 2S -355.324571785 Ry :2PP002: 2P* -332.849717260 Ry :2P 002: 2P -312.674777760 Ry :3S 002: 3S -70.068826682 Ry :3PP002: 3P* -60.830967505 Ry :3P 002: 3P -57.070659557 Ry :3DD002: 3D* -40.782526617 Ry :3D 002: 3D -39.996244182 Ry :4S 002: 4S -11.268236205 Ry :4PP002: 4P* -8.094474371 Ry :4P 002: 4P -7.381036638 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850506 0.000000 14883.086671 14888.937177 :RTO002: 2 114.738550 0.000000 226135.406268 226250.144817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021391 :DIS : CHARGE DISTANCE ( 0.0029992 for atom 1 spin 1) 0.0025692 :BIG check (qbig,qrms,qtot) 0.100D-02 0.184D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002672 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005156 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.9975 Expected 0.0046 Next 0.0052 All 0.9973 :INFO : Bounds 0.621D-01 0.200D+00 0.193D+02 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 0.997 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.621D-01 0.517D-02 :DIRP : |BROYD|= 0.322D-04 |PRATT|= 0.454D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.195D-02 ANGLE= 70.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268694 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE298:298. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22941 *10**21 V / m**2 V20 TOT/SRF= -0.19868 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 0.11471 0.00000 0.00000 0.11471 0.00000 0.00000 0.00000 0.11471 0.00000 0.00000 0.11471 0.00000 0.00000 0.00000 -0.22941 0.00000 0.00000 -0.22941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43208 *10**21 V / m**2 V20 TOT/SRF= -7.30240 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 4.21604 0.00000 0.00000 4.21604 0.00000 0.00000 0.00000 4.21604 0.00000 0.00000 4.21604 0.00000 0.00000 0.00000 -8.43208 0.00000 0.00000 -8.43208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.560 0.000 0.000 806.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392888E-03 :DEN : DENSITY INTEGRALS = -12809.128771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48816 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22164 -0.48816 -0.73348 v5,v5c,v5x 0.12959 0.64104 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265295 -3.5265295 -3.5192910 -3.5192910 -3.5183598 :EIG00006: -3.5167572 -2.2578019 -2.2577768 -2.2565665 -2.2564774 :EIG00011: -2.2563175 -2.2563175 -2.2560736 -2.2560736 -2.2549688 :EIG00016: -2.2549269 -0.4891781 -0.3861907 0.0061489 0.1532893 :EIG00021: 0.1885187 0.1885187 0.2064711 0.2770627 0.2770627 :EIG00026: 0.2867810 0.3183931 0.3731394 0.3903959 0.3903959 :EIG00031: 0.4168642 0.4578082 0.5917889 0.5917889 0.6902301 :EIG00036: 0.7937920 0.7970018 0.8610228 0.8610228 0.8679338 :EIG00041: 1.1336582 1.1476910 1.1560968 1.3371026 1.3371026 :EIG00046: 1.3714673 1.4053005 1.4335390 1.4335390 1.4611488 :EIG00051: 1.5466234 1.5466234 1.6407978 1.6982611 1.7050048 :EIG00056: 1.7050048 1.7078282 1.7302549 1.7628910 1.8656360 :EIG00061: 1.9274850 1.9274850 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156141 0.211008 2.00000000 :BAN00023: 23 0.181831 0.225345 2.00000000 :BAN00024: 24 0.209913 0.292295 2.00000000 :BAN00025: 25 0.240379 0.292295 2.00000000 :BAN00026: 26 0.240958 0.323772 2.00000000 :BAN00027: 27 0.266133 0.330311 2.00000000 :BAN00028: 28 0.274502 0.373149 1.96384330 :BAN00029: 29 0.316111 0.401284 1.88502057 :BAN00030: 30 0.317135 0.414424 1.81814595 :BAN00031: 31 0.347768 0.472136 0.21523761 :BAN00032: 32 0.348328 0.485410 0.11775257 :BAN00033: 33 0.422079 0.591789 0.00000000 :BAN00034: 34 0.422184 0.591789 0.00000000 :BAN00035: 35 0.678666 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699839 0.914898 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86691 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2579 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2999 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.360156 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2621 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.423195 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037839232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418363443 Ry :2S 001: 2S -59.342782862 Ry :2PP001: 2P* -51.044897563 Ry :2P 001: 2P -50.127484483 Ry :3S 001: 3S -6.014898419 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.012 0.000 0.000 -855.012 :1S 002: 1S -2322.268312568 Ry :2S 002: 2S -355.324566560 Ry :2PP002: 2P* -332.849711928 Ry :2P 002: 2P -312.674772460 Ry :3S 002: 3S -70.068822378 Ry :3PP002: 3P* -60.830963162 Ry :3P 002: 3P -57.070655252 Ry :3DD002: 3D* -40.782522203 Ry :3D 002: 3D -39.996239783 Ry :4S 002: 4S -11.268232923 Ry :4PP002: 4P* -8.094471142 Ry :4P 002: 4P -7.381033454 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850549 0.000000 14883.086533 14888.937082 :RTO002: 2 114.738483 0.000000 226135.406230 226250.144714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021204 :DIS : CHARGE DISTANCE ( 0.0029712 for atom 1 spin 1) 0.0025458 :BIG check (qbig,qrms,qtot) 0.990D-03 0.183D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002653 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005112 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.9921 Expected 0.0052 Next 0.0049 All 0.9915 :INFO : Bounds 0.626D-01 0.200D+00 0.206D+02 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 0.992 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.626D-01 0.486D-02 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.443D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.392D-04 |PRATT|= 0.195D-02 ANGLE= 109.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.452 0.000 0.000 -48.452 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 -48.452 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 -48.452000000 partial forces ------- FeTe.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22927 *10**21 V / m**2 V20 TOT/SRF= -0.19855 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 0.11463 0.00000 0.00000 0.11463 0.00000 0.00000 0.00000 0.11463 0.00000 0.00000 0.11463 0.00000 0.00000 0.00000 -0.22927 0.00000 0.00000 -0.22927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43204 *10**21 V / m**2 V20 TOT/SRF= -7.30236 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 4.21602 0.00000 0.00000 4.21602 0.00000 0.00000 0.00000 4.21602 0.00000 0.00000 4.21602 0.00000 0.00000 0.00000 -8.43204 0.00000 0.00000 -8.43204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.534 0.000 0.000 806.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392903E-03 :DEN : DENSITY INTEGRALS = -12809.128671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48816 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22164 -0.48816 -0.73348 v5,v5c,v5x 0.12959 0.64104 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265277 -3.5265277 -3.5192892 -3.5192892 -3.5183587 :EIG00006: -3.5167561 -2.2578030 -2.2577779 -2.2565676 -2.2564785 :EIG00011: -2.2563185 -2.2563185 -2.2560746 -2.2560746 -2.2549699 :EIG00016: -2.2549279 -0.4891782 -0.3861910 0.0061492 0.1532908 :EIG00021: 0.1885197 0.1885197 0.2064731 0.2770633 0.2770633 :EIG00026: 0.2867819 0.3183943 0.3731414 0.3903966 0.3903966 :EIG00031: 0.4168662 0.4578079 0.5917889 0.5917889 0.6902303 :EIG00036: 0.7937925 0.7970019 0.8610232 0.8610232 0.8679337 :EIG00041: 1.1336584 1.1476910 1.1560966 1.3371032 1.3371032 :EIG00046: 1.3714666 1.4053001 1.4335385 1.4335385 1.4611489 :EIG00051: 1.5466233 1.5466233 1.6407978 1.6982608 1.7050047 :EIG00056: 1.7050047 1.7078286 1.7302550 1.7628915 1.8656363 :EIG00061: 1.9274851 1.9274851 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156142 0.211008 2.00000000 :BAN00023: 23 0.181831 0.225345 2.00000000 :BAN00024: 24 0.209913 0.292296 2.00000000 :BAN00025: 25 0.240380 0.292296 2.00000000 :BAN00026: 26 0.240960 0.323773 2.00000000 :BAN00027: 27 0.266135 0.330312 2.00000000 :BAN00028: 28 0.274503 0.373151 1.96384552 :BAN00029: 29 0.316113 0.401285 1.88501209 :BAN00030: 30 0.317137 0.414424 1.81814520 :BAN00031: 31 0.347769 0.472137 0.21524285 :BAN00032: 32 0.348329 0.485410 0.11775434 :BAN00033: 33 0.422080 0.591789 0.00000000 :BAN00034: 34 0.422185 0.591789 0.00000000 :BAN00035: 35 0.678667 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699839 0.914898 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86691 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2579 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.360349 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2621 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.423099 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037819159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418365564 Ry :2S 001: 2S -59.342783510 Ry :2PP001: 2P* -51.044898423 Ry :2P 001: 2P -50.127485324 Ry :3S 001: 3S -6.014896904 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.993 0.000 0.000 -854.993 :1S 002: 1S -2322.268314317 Ry :2S 002: 2S -355.324568185 Ry :2PP002: 2P* -332.849713580 Ry :2P 002: 2P -312.674774104 Ry :3S 002: 3S -70.068823786 Ry :3PP002: 3P* -60.830964580 Ry :3P 002: 3P -57.070656661 Ry :3DD002: 3D* -40.782523638 Ry :3D 002: 3D -39.996241214 Ry :4S 002: 4S -11.268234067 Ry :4PP002: 4P* -8.094472272 Ry :4P 002: 4P -7.381034572 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850534 0.000000 14883.086592 14888.937125 :RTO002: 2 114.738510 0.000000 226135.406244 226250.144754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021275 :DIS : CHARGE DISTANCE ( 0.0029816 for atom 1 spin 1) 0.0025546 :BIG check (qbig,qrms,qtot) 0.994D-03 0.183D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002660 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005128 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 1.0028 Expected 0.0049 Next 0.0059 All 1.0032 :INFO : Bounds 0.624D-01 0.200D+00 0.169D+02 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 1.003 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.624D-01 0.590D-02 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.431D-03 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.793D-04 |PRATT|= 0.195D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.459 0.000 0.000 -48.459 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 -48.459 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 -48.459000000 partial forces ------- FeTe.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22931 *10**21 V / m**2 V20 TOT/SRF= -0.19859 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 0.11466 0.00000 0.00000 0.11466 0.00000 0.00000 0.00000 0.11466 0.00000 0.00000 0.11466 0.00000 0.00000 0.00000 -0.22931 0.00000 0.00000 -0.22931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43144 *10**21 V / m**2 V20 TOT/SRF= -7.30184 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 4.21572 0.00000 0.00000 4.21572 0.00000 0.00000 0.00000 4.21572 0.00000 0.00000 4.21572 0.00000 0.00000 0.00000 -8.43144 0.00000 0.00000 -8.43144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.205 0.000 0.000 806.205 :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 0.4393062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393062E-03 :DEN : DENSITY INTEGRALS = -12809.128363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48815 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22163 -0.48815 -0.73348 v5,v5c,v5x 0.12958 0.64103 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265244 -3.5265244 -3.5192859 -3.5192859 -3.5183553 :EIG00006: -3.5167527 -2.2578056 -2.2577805 -2.2565702 -2.2564811 :EIG00011: -2.2563211 -2.2563211 -2.2560772 -2.2560772 -2.2549726 :EIG00016: -2.2549306 -0.4891780 -0.3861909 0.0061496 0.1532935 :EIG00021: 0.1885224 0.1885224 0.2064768 0.2770650 0.2770650 :EIG00026: 0.2867843 0.3183975 0.3731449 0.3903986 0.3903986 :EIG00031: 0.4168696 0.4578066 0.5917890 0.5917890 0.6902314 :EIG00036: 0.7937940 0.7970025 0.8610240 0.8610240 0.8679345 :EIG00041: 1.1336587 1.1476907 1.1560960 1.3371047 1.3371047 :EIG00046: 1.3714648 1.4052993 1.4335375 1.4335375 1.4611499 :EIG00051: 1.5466230 1.5466230 1.6407975 1.6982601 1.7050047 :EIG00056: 1.7050047 1.7078302 1.7302551 1.7628925 1.8656368 :EIG00061: 1.9274853 1.9274853 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156143 0.211009 2.00000000 :BAN00023: 23 0.181833 0.225346 2.00000000 :BAN00024: 24 0.209914 0.292299 2.00000000 :BAN00025: 25 0.240383 0.292299 2.00000000 :BAN00026: 26 0.240963 0.323776 2.00000000 :BAN00027: 27 0.266139 0.330313 2.00000000 :BAN00028: 28 0.274506 0.373154 1.96385003 :BAN00029: 29 0.316117 0.401287 1.88500373 :BAN00030: 30 0.317140 0.414426 1.81814352 :BAN00031: 31 0.347773 0.472138 0.21525052 :BAN00032: 32 0.348333 0.485411 0.11775811 :BAN00033: 33 0.422083 0.591789 0.00000000 :BAN00034: 34 0.422188 0.591789 0.00000000 :BAN00035: 35 0.678667 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699840 0.914900 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86692 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.269235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2578 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2998 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.360255 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2622 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.423019 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037778329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418365358 Ry :2S 001: 2S -59.342781907 Ry :2PP001: 2P* -51.044897005 Ry :2P 001: 2P -50.127483889 Ry :3S 001: 3S -6.014893621 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.751 0.000 0.000 -854.751 :1S 002: 1S -2322.268322255 Ry :2S 002: 2S -355.324575116 Ry :2PP002: 2P* -332.849720721 Ry :2P 002: 2P -312.674781182 Ry :3S 002: 3S -70.068828870 Ry :3PP002: 3P* -60.830969741 Ry :3P 002: 3P -57.070661746 Ry :3DD002: 3D* -40.782528942 Ry :3D 002: 3D -39.996246490 Ry :4S 002: 4S -11.268237218 Ry :4PP002: 4P* -8.094475322 Ry :4P 002: 4P -7.381037537 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850502 0.000000 14883.086457 14888.936959 :RTO002: 2 114.738530 0.000000 226135.406423 226250.144953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4024248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021392 :DIS : CHARGE DISTANCE ( 0.0030002 for atom 1 spin 1) 0.0025697 :BIG check (qbig,qrms,qtot) 0.100D-02 0.184D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002675 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005160 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0061 Expected 0.0059 Next 0.0040 All 1.0062 :INFO : Bounds 0.621D-01 0.200D+00 0.249D+02 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.067 RED 1.006 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.621D-01 0.402D-02 :DIRP : |BROYD|= 0.363D-04 |PRATT|= 0.420D-03 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.194D-02 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4041220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.546 0.000 0.000 -48.546 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 -48.546 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 -48.546000000 partial forces ------- FeTe.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22970 *10**21 V / m**2 V20 TOT/SRF= -0.19892 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 0.11485 0.00000 0.00000 0.11485 0.00000 0.00000 0.00000 0.11485 0.00000 0.00000 0.11485 0.00000 0.00000 0.00000 -0.22970 0.00000 0.00000 -0.22970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10655E+00 :EFG002: EFG = -8.43218 *10**21 V / m**2 V20 TOT/SRF= -7.30248 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 4.21609 0.00000 0.00000 4.21609 0.00000 0.00000 0.00000 4.21609 0.00000 0.00000 4.21609 0.00000 0.00000 0.00000 -8.43218 0.00000 0.00000 -8.43218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.612 0.000 0.000 806.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445376E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445376E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392817E-03 :DEN : DENSITY INTEGRALS = -12809.128780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48816 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22164 -0.48816 -0.73348 v5,v5c,v5x 0.12959 0.64104 -0.51145 :VZERY:v0,v0c,v0x -0.68531 0.00000 -0.68531 v5,v5c,v5x -0.68531 0.00000 -0.68531 :VZERX:v0,v0c,v0x 0.01085 0.71228 -0.70143 v5,v5c,v5x 0.01085 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5265317 -3.5265317 -3.5192933 -3.5192933 -3.5183611 :EIG00006: -3.5167585 -2.2578009 -2.2577759 -2.2565656 -2.2564765 :EIG00011: -2.2563166 -2.2563166 -2.2560726 -2.2560726 -2.2549679 :EIG00016: -2.2549260 -0.4891780 -0.3861906 0.0061486 0.1532877 :EIG00021: 0.1885176 0.1885176 0.2064689 0.2770620 0.2770620 :EIG00026: 0.2867800 0.3183919 0.3731371 0.3903950 0.3903950 :EIG00031: 0.4168619 0.4578084 0.5917888 0.5917888 0.6902298 :EIG00036: 0.7937913 0.7970017 0.8610223 0.8610223 0.8679337 :EIG00041: 1.1336581 1.1476910 1.1560969 1.3371021 1.3371021 :EIG00046: 1.3714678 1.4053008 1.4335393 1.4335393 1.4611487 :EIG00051: 1.5466234 1.5466234 1.6407980 1.6982614 1.7050049 :EIG00056: 1.7050049 1.7078276 1.7302547 1.7628907 1.8656358 :EIG00061: 1.9274848 1.9274848 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156141 0.211007 2.00000000 :BAN00023: 23 0.181830 0.225344 2.00000000 :BAN00024: 24 0.209913 0.292294 2.00000000 :BAN00025: 25 0.240377 0.292294 2.00000000 :BAN00026: 26 0.240957 0.323770 2.00000000 :BAN00027: 27 0.266132 0.330311 2.00000000 :BAN00028: 28 0.274500 0.373146 1.96384086 :BAN00029: 29 0.316110 0.401283 1.88503005 :BAN00030: 30 0.317133 0.414423 1.81814662 :BAN00031: 31 0.347766 0.472136 0.21523189 :BAN00032: 32 0.348326 0.485409 0.11775057 :BAN00033: 33 0.422078 0.591789 0.00000000 :BAN00034: 34 0.422183 0.591789 0.00000000 :BAN00035: 35 0.678666 0.857585 0.00000000 :BAN00036: 36 0.679994 0.877405 0.00000000 :BAN00037: 37 0.699838 0.914897 0.00000000 Energy to separate low and high energystates: -0.04385 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86691 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46496 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.269284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2579 0.0328 2.1657 4.3535 0.0000 1.3546 1.1917 1.2999 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: 0.0799 -0.4411 6.0620 -3.4853 0.0596 -0.4573 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: 0.3701 0.1298 0.4572 0.1827 6.1983 0.3032 0.0265 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = -0.359934 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.029493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2771 1.7583 9.9765 0.0152 0.6061 1.1522 0.0000 1.9958 1.9935 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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 0.1503 1.7438 0.1780 0.0543 0.2621 0.0150 0.2940 :VZZ002: EFG INSIDE SPHERE 2 = -8.423282 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.037868829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418366507 Ry :2S 001: 2S -59.342785333 Ry :2PP001: 2P* -51.044900119 Ry :2P 001: 2P -50.127487031 Ry :3S 001: 3S -6.014900329 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.049 0.000 0.000 -855.049 :1S 002: 1S -2322.268310827 Ry :2S 002: 2S -355.324564981 Ry :2PP002: 2P* -332.849710318 Ry :2P 002: 2P -312.674770859 Ry :3S 002: 3S -70.068821060 Ry :3PP002: 3P* -60.830961833 Ry :3P 002: 3P -57.070653935 Ry :3DD002: 3D* -40.782520856 Ry :3D 002: 3D -39.996238439 Ry :4S 002: 4S -11.268231899 Ry :4PP002: 4P* -8.094470136 Ry :4P 002: 4P -7.381032462 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850561 0.000000 14883.086538 14888.937098 :RTO002: 2 114.738466 0.000000 226135.406234 226250.144699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4023768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2687662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0271631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4041220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021141 :DIS : CHARGE DISTANCE ( 0.0029620 for atom 1 spin 1) 0.0025381 :BIG check (qbig,qrms,qtot) 0.987D-03 0.182D-02 0.254D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002645 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005093 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9878 Expected 0.0040 Next 0.1442 All 0.9872 :INFO : Bounds 0.629D-01 0.200D+00 0.694D+00 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 4.292 RED 0.988 PRED 0.004 NEXT 0.144 :INFO : DMIXM and Projections 0.629D-01 0.144D+00 :DIRP : |BROYD|= 0.273D-02 |PRATT|= 0.444D-03 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.195D-02 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.268704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.437 0.000 0.000 -48.437 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 -48.437 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 -48.437000000 partial forces ------- FeTe.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40799E+00 :EFG001: EFG = -0.29604 *10**21 V / m**2 V20 TOT/SRF= -0.25638 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 0.14802 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 -0.29604 0.00000 0.00000 -0.29604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.44782 *10**21 V / m**2 V20 TOT/SRF= -7.31603 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 4.22391 0.00000 0.00000 4.22391 0.00000 0.00000 0.00000 4.22391 0.00000 0.00000 4.22391 0.00000 0.00000 0.00000 -8.44782 0.00000 0.00000 -8.44782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.006 0.000 0.000 814.006 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380676E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380676E-03 :DEN : DENSITY INTEGRALS = -12809.144397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48902 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22238 -0.48902 -0.73336 v5,v5c,v5x 0.13003 0.64149 -0.51146 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01084 0.71224 -0.70140 v5,v5c,v5x 0.01084 0.71224 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271164 -3.5271164 -3.5198795 -3.5198795 -3.5186818 :EIG00006: -3.5170793 -2.2575125 -2.2574874 -2.2562780 -2.2561887 :EIG00011: -2.2560406 -2.2560406 -2.2557966 -2.2557966 -2.2546941 :EIG00016: -2.2546522 -0.4891425 -0.3861216 0.0060559 0.1528403 :EIG00021: 0.1882152 0.1882152 0.2058503 0.2768822 0.2768822 :EIG00026: 0.2865118 0.3180571 0.3725129 0.3901610 0.3901610 :EIG00031: 0.4162317 0.4578787 0.5917893 0.5917893 0.6901538 :EIG00036: 0.7936176 0.7969644 0.8608808 0.8608808 0.8679396 :EIG00041: 1.1336173 1.1476834 1.1561385 1.3369515 1.3369515 :EIG00046: 1.3716425 1.4054029 1.4336666 1.4336666 1.4611225 :EIG00051: 1.5466368 1.5466368 1.6408195 1.6983513 1.7050330 :EIG00056: 1.7050330 1.7076931 1.7302118 1.7627801 1.8655630 :EIG00061: 1.9274425 1.9274425 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155980 0.210883 2.00000000 :BAN00023: 23 0.181707 0.225287 2.00000000 :BAN00024: 24 0.209843 0.292023 2.00000000 :BAN00025: 25 0.239931 0.292023 2.00000000 :BAN00026: 26 0.240524 0.323401 2.00000000 :BAN00027: 27 0.265633 0.330130 2.00000000 :BAN00028: 28 0.274087 0.372522 1.96316914 :BAN00029: 29 0.315615 0.401067 1.88771039 :BAN00030: 30 0.316596 0.414207 1.81833400 :BAN00031: 31 0.347335 0.471980 0.21358959 :BAN00032: 32 0.347897 0.485292 0.11719688 :BAN00033: 33 0.421727 0.591789 0.00000000 :BAN00034: 34 0.421837 0.591789 0.00000000 :BAN00035: 35 0.678609 0.857573 0.00000000 :BAN00036: 36 0.679942 0.877367 0.00000000 :BAN00037: 37 0.699722 0.914758 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272830 :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 6.2610 0.0328 2.1657 4.3537 0.0000 1.3547 1.1933 1.3006 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: 0.0800 -0.4410 6.0621 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3702 0.1297 0.4573 0.1825 6.2013 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.294714 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2770 1.7565 9.9765 0.0152 0.6055 1.1509 0.0000 1.9958 1.9935 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 -2.1054 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 0.1501 1.7419 0.1778 0.0543 0.2616 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451755 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045117577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.4618419035 = 26.1149311116 sum_i Sigma_oo(i)*n(i)/2= 81.5442271119 *n/2= 81.5733571813 :EORB -0.751378952894 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418344734 Ry :2S 001: 2S -59.342953264 Ry :2PP001: 2P* -51.045040711 Ry :2P 001: 2P -50.127630145 Ry :3S 001: 3S -6.015390768 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 860.327 0.000 0.000 -860.327 :1S 002: 1S -2322.267865488 Ry :2S 002: 2S -355.324152416 Ry :2PP002: 2P* -332.849291303 Ry :2P 002: 2P -312.674353778 Ry :3S 002: 3S -70.068460242 Ry :3PP002: 3P* -60.830598812 Ry :3P 002: 3P -57.070293086 Ry :3DD002: 3D* -40.782154123 Ry :3D 002: 3D -39.995872475 Ry :4S 002: 4S -11.267930626 Ry :4PP002: 4P* -8.094172285 Ry :4P 002: 4P -7.380737451 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854558 0.000000 14883.074948 14888.929506 :RTO002: 2 114.731621 0.000000 226135.407398 226250.139019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002044 :DIS : CHARGE DISTANCE ( 0.0002044 for atom 2 spin 1) 0.0001991 :BIG check (qbig,qrms,qtot) 0.681D-04 0.141D-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 7.37451 DISTAN 0.0001034 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0000522 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.2858 Expected 0.1442 Next 0.9970 All 0.1273 :INFO : Bounds 0.126D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 0.286 PRED 0.144 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.242D-03 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.400D-03 |PRATT|= 0.393D-03 ANGLE= 12.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.321 0.000 0.000 -46.321 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 -46.321 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 -46.321000000 partial forces ------- FeTe.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40799E+00 :EFG001: EFG = -0.29433 *10**21 V / m**2 V20 TOT/SRF= -0.25490 0.00949 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14716 0.00000 0.00000 0.14716 0.00000 0.00000 0.00000 0.14716 0.00000 0.00000 0.14716 0.00000 0.00000 0.00000 -0.29433 0.00000 0.00000 -0.29433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.44316 *10**21 V / m**2 V20 TOT/SRF= -7.31199 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 4.22158 0.00000 0.00000 4.22158 0.00000 0.00000 0.00000 4.22158 0.00000 0.00000 4.22158 0.00000 0.00000 0.00000 -8.44316 0.00000 0.00000 -8.44316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.145 0.000 0.000 813.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380721E-03 :DEN : DENSITY INTEGRALS = -12809.143782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48903 0.64149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22240 -0.48903 -0.73337 v5,v5c,v5x 0.13003 0.64149 -0.51146 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01084 0.71225 -0.70140 v5,v5c,v5x 0.01084 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271147 -3.5271147 -3.5198778 -3.5198778 -3.5186896 :EIG00006: -3.5170872 -2.2575092 -2.2574842 -2.2562747 -2.2561855 :EIG00011: -2.2560385 -2.2560385 -2.2557945 -2.2557945 -2.2546922 :EIG00016: -2.2546502 -0.4891393 -0.3861175 0.0060555 0.1528417 :EIG00021: 0.1882143 0.1882143 0.2058518 0.2768830 0.2768830 :EIG00026: 0.2865081 0.3180531 0.3725155 0.3901598 0.3901598 :EIG00031: 0.4162343 0.4578800 0.5917914 0.5917914 0.6901565 :EIG00036: 0.7936216 0.7969642 0.8608808 0.8608808 0.8679406 :EIG00041: 1.1336192 1.1476831 1.1561386 1.3369519 1.3369519 :EIG00046: 1.3716419 1.4054050 1.4336682 1.4336682 1.4611243 :EIG00051: 1.5466388 1.5466388 1.6408259 1.6983537 1.7050351 :EIG00056: 1.7050351 1.7076942 1.7302131 1.7627869 1.8655647 :EIG00061: 1.9274409 1.9274409 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155981 0.210884 2.00000000 :BAN00023: 23 0.181708 0.225290 2.00000000 :BAN00024: 24 0.209844 0.292023 2.00000000 :BAN00025: 25 0.239930 0.292023 2.00000000 :BAN00026: 26 0.240522 0.323397 2.00000000 :BAN00027: 27 0.265633 0.330128 2.00000000 :BAN00028: 28 0.274085 0.372525 1.96317065 :BAN00029: 29 0.315613 0.401066 1.88767756 :BAN00030: 30 0.316595 0.414207 1.81834298 :BAN00031: 31 0.347332 0.471981 0.21361010 :BAN00032: 32 0.347894 0.485293 0.11719871 :BAN00033: 33 0.421726 0.591791 0.00000000 :BAN00034: 34 0.421836 0.591791 0.00000000 :BAN00035: 35 0.678610 0.857574 0.00000000 :BAN00036: 36 0.679944 0.877369 0.00000000 :BAN00037: 37 0.699722 0.914759 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2646 0.0328 2.1654 4.3538 0.0000 1.3517 1.1944 1.3009 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: 0.0800 -0.4410 6.0621 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4571 0.1823 6.2049 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.202016 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7547 9.9765 0.0152 0.6050 1.1497 0.0000 1.9958 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 -2.1054 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 0.1499 1.7401 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.488144 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050502809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418353690 Ry :2S 001: 2S -59.342956460 Ry :2PP001: 2P* -51.045044578 Ry :2P 001: 2P -50.127633950 Ry :3S 001: 3S -6.015392162 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 859.605 0.000 0.000 -859.605 :1S 002: 1S -2322.267884293 Ry :2S 002: 2S -355.324167404 Ry :2PP002: 2P* -332.849307168 Ry :2P 002: 2P -312.674369387 Ry :3S 002: 3S -70.068467124 Ry :3PP002: 3P* -60.830606030 Ry :3P 002: 3P -57.070299978 Ry :3DD002: 3D* -40.782162001 Ry :3D 002: 3D -39.995880234 Ry :4S 002: 4S -11.267929572 Ry :4PP002: 4P* -8.094170907 Ry :4P 002: 4P -7.380735783 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852371 0.000000 14883.075549 14888.927921 :RTO002: 2 114.714893 0.000000 226135.407454 226250.122347 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2755808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016198 :DIS : CHARGE DISTANCE ( 0.0021853 for atom 1 spin 1) 0.0019025 :BIG check (qbig,qrms,qtot) 0.728D-03 0.136D-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 7.37467 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004061 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 5.6796 Expected 0.9970 Next 0.1521 All 6.2560 :INFO : Bounds 0.501D-01 0.200D+00 0.657D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 5.680 PRED 0.997 NEXT 0.152 :INFO : DMIXM and Projections 0.501D-01 0.152D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.240D-03 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.123D-02 ANGLE= 81.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.460 0.000 0.000 -46.460 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.460 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.460000000 partial forces ------- FeTe.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29178 *10**21 V / m**2 V20 TOT/SRF= -0.25269 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 0.14589 0.00000 0.00000 0.14589 0.00000 0.00000 0.00000 0.14589 0.00000 0.00000 0.14589 0.00000 0.00000 0.00000 -0.29178 0.00000 0.00000 -0.29178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.44447 *10**21 V / m**2 V20 TOT/SRF= -7.31313 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 4.22224 0.00000 0.00000 4.22224 0.00000 0.00000 0.00000 4.22224 0.00000 0.00000 4.22224 0.00000 0.00000 0.00000 -8.44447 0.00000 0.00000 -8.44447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 813.104 0.000 0.000 813.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381312E-03 :DEN : DENSITY INTEGRALS = -12809.143285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48898 0.64147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22235 -0.48898 -0.73337 v5,v5c,v5x 0.13000 0.64147 -0.51146 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01084 0.71225 -0.70140 v5,v5c,v5x 0.01084 0.71225 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270841 -3.5270841 -3.5198471 -3.5198471 -3.5186677 :EIG00006: -3.5170653 -2.2575261 -2.2575010 -2.2562916 -2.2562023 :EIG00011: -2.2560542 -2.2560542 -2.2558102 -2.2558102 -2.2547077 :EIG00016: -2.2546658 -0.4891426 -0.3861230 0.0060605 0.1528649 :EIG00021: 0.1882313 0.1882313 0.2058841 0.2768926 0.2768926 :EIG00026: 0.2865247 0.3180734 0.3725476 0.3901732 0.3901732 :EIG00031: 0.4162668 0.4578755 0.5917907 0.5917907 0.6901594 :EIG00036: 0.7936291 0.7969665 0.8608882 0.8608882 0.8679400 :EIG00041: 1.1336205 1.1476836 1.1561363 1.3369599 1.3369599 :EIG00046: 1.3716327 1.4053987 1.4336606 1.4336606 1.4611251 :EIG00051: 1.5466371 1.5466371 1.6408217 1.6983478 1.7050327 :EIG00056: 1.7050327 1.7077010 1.7302148 1.7627896 1.8655678 :EIG00061: 1.9274440 1.9274440 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155989 0.210890 2.00000000 :BAN00023: 23 0.181715 0.225292 2.00000000 :BAN00024: 24 0.209847 0.292038 2.00000000 :BAN00025: 25 0.239955 0.292038 2.00000000 :BAN00026: 26 0.240546 0.323419 2.00000000 :BAN00027: 27 0.265660 0.330139 2.00000000 :BAN00028: 28 0.274108 0.372557 1.96320512 :BAN00029: 29 0.315640 0.401078 1.88755268 :BAN00030: 30 0.316624 0.414219 1.81832861 :BAN00031: 31 0.347357 0.471989 0.21368587 :BAN00032: 32 0.347919 0.485299 0.11722772 :BAN00033: 33 0.421746 0.591791 0.00000000 :BAN00034: 34 0.421855 0.591791 0.00000000 :BAN00035: 35 0.678613 0.857574 0.00000000 :BAN00036: 36 0.679946 0.877370 0.00000000 :BAN00037: 37 0.699728 0.914766 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86646 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2644 0.0328 2.1654 4.3538 0.0000 1.3517 1.1943 1.3009 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: 0.0800 -0.4410 6.0621 -3.4857 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4571 0.1823 6.2048 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.204015 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7548 9.9765 0.0152 0.6051 1.1497 0.0000 1.9958 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: 1.1503 -0.3969 0.0146 -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 0.1499 1.7402 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.486240 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050125120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418348464 Ry :2S 001: 2S -59.342944332 Ry :2PP001: 2P* -51.045033516 Ry :2P 001: 2P -50.127622790 Ry :3S 001: 3S -6.015364781 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 -2322.267899291 Ry :2S 002: 2S -355.324182434 Ry :2PP002: 2P* -332.849322133 Ry :2P 002: 2P -312.674384368 Ry :3S 002: 3S -70.068483177 Ry :3PP002: 3P* -60.830622044 Ry :3P 002: 3P -57.070316028 Ry :3DD002: 3D* -40.782177905 Ry :3D 002: 3D -39.995896153 Ry :4S 002: 4S -11.267946144 Ry :4PP002: 4P* -8.094187447 Ry :4P 002: 4P -7.380752305 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852139 0.000000 14883.075848 14888.927986 :RTO002: 2 114.715306 0.000000 226135.407383 226250.122690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3964131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0251902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014997 :DIS : CHARGE DISTANCE ( 0.0020213 for atom 1 spin 1) 0.0017605 :BIG check (qbig,qrms,qtot) 0.674D-03 0.126D-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 7.37468 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0003833 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9413 Expected 0.1521 Next 0.1087 All 0.9437 :INFO : Bounds 0.531D-01 0.200D+00 0.920D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 0.941 PRED 0.152 NEXT 0.109 :INFO : DMIXM and Projections 0.531D-01 0.109D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.239D-03 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.123D-02 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.521 0.000 0.000 -46.521 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 -46.521 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 -46.521000000 partial forces ------- FeTe.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40798E+00 :EFG001: EFG = -0.28578 *10**21 V / m**2 V20 TOT/SRF= -0.24749 0.00946 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14289 0.00000 0.00000 0.14289 0.00000 0.00000 0.00000 0.14289 0.00000 0.00000 0.14289 0.00000 0.00000 0.00000 -0.28578 0.00000 0.00000 -0.28578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10674E+00 :EFG002: EFG = -8.42203 *10**21 V / m**2 V20 TOT/SRF= -7.29370 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 4.21102 0.00000 0.00000 4.21102 0.00000 0.00000 0.00000 4.21102 0.00000 0.00000 4.21102 0.00000 0.00000 0.00000 -8.42203 0.00000 0.00000 -8.42203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.825 0.000 0.000 809.825 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381239E-03 :DEN : DENSITY INTEGRALS = -12809.140883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48904 0.64152 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22245 -0.48904 -0.73341 v5,v5c,v5x 0.13004 0.64152 -0.51148 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71227 -0.70142 v5,v5c,v5x 0.01085 0.71227 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271092 -3.5271092 -3.5198722 -3.5198722 -3.5187333 :EIG00006: -3.5171310 -2.2574929 -2.2574678 -2.2562581 -2.2561689 :EIG00011: -2.2560272 -2.2560272 -2.2557832 -2.2557832 -2.2546816 :EIG00016: -2.2546396 -0.4891251 -0.3860997 0.0060549 0.1528473 :EIG00021: 0.1882055 0.1882055 0.2058571 0.2768835 0.2768835 :EIG00026: 0.2864883 0.3180303 0.3725258 0.3901509 0.3901509 :EIG00031: 0.4162449 0.4578888 0.5917997 0.5917997 0.6901675 :EIG00036: 0.7936388 0.7969629 0.8608816 0.8608816 0.8679442 :EIG00041: 1.1336283 1.1476822 1.1561400 1.3369516 1.3369516 :EIG00046: 1.3716410 1.4054148 1.4336765 1.4336765 1.4611301 :EIG00051: 1.5466489 1.5466489 1.6408572 1.6983661 1.7050442 :EIG00056: 1.7050442 1.7076972 1.7302192 1.7628186 1.8655726 :EIG00061: 1.9274329 1.9274329 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155983 0.210887 2.00000000 :BAN00023: 23 0.181711 0.225303 2.00000000 :BAN00024: 24 0.209847 0.292018 2.00000000 :BAN00025: 25 0.239920 0.292018 2.00000000 :BAN00026: 26 0.240512 0.323375 2.00000000 :BAN00027: 27 0.265629 0.330118 2.00000000 :BAN00028: 28 0.274072 0.372535 1.96317445 :BAN00029: 29 0.315601 0.401059 1.88751306 :BAN00030: 30 0.316590 0.414202 1.81838905 :BAN00031: 31 0.347311 0.471980 0.21371296 :BAN00032: 32 0.347873 0.485294 0.11720405 :BAN00033: 33 0.421719 0.591800 0.00000000 :BAN00034: 34 0.421828 0.591800 0.00000000 :BAN00035: 35 0.678616 0.857583 0.00000000 :BAN00036: 36 0.679950 0.877378 0.00000000 :BAN00037: 37 0.699725 0.914766 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5192 6.2647 0.0328 2.1654 4.3539 0.0000 1.3518 1.1943 1.3008 2.4178 0.0000 Q-s-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 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4571 0.1823 6.2051 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.215882 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7546 9.9765 0.0152 0.6050 1.1496 0.0000 1.9958 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 -2.1052 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 0.1499 1.7400 0.1776 0.0543 0.2610 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.492004 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050364140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418410366 Ry :2S 001: 2S -59.342982684 Ry :2PP001: 2P* -51.045074453 Ry :2P 001: 2P -50.127663488 Ry :3S 001: 3S -6.015402929 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.758 0.000 0.000 -856.758 :1S 002: 1S -2322.267965031 Ry :2S 002: 2S -355.324231309 Ry :2PP002: 2P* -332.849374955 Ry :2P 002: 2P -312.674436041 Ry :3S 002: 3S -70.068495168 Ry :3PP002: 3P* -60.830635561 Ry :3P 002: 3P -57.070328069 Ry :3DD002: 3D* -40.782194449 Ry :3D 002: 3D -39.995912157 Ry :4S 002: 4S -11.267922708 Ry :4PP002: 4P* -8.094162631 Ry :4P 002: 4P -7.380726235 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852593 0.000000 14883.078586 14888.931179 :RTO002: 2 114.714404 0.000000 226135.407343 226250.121747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2757426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017542 :DIS : CHARGE DISTANCE ( 0.0022915 for atom 1 spin 1) 0.0020228 :BIG check (qbig,qrms,qtot) 0.764D-03 0.144D-02 0.202D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37546 DISTAN 0.0002268 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004310 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.1519 Expected 0.1087 Next 0.0915 All 1.1264 :INFO : Bounds 0.472D-01 0.200D+00 0.109D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 3.754 RED 1.152 PRED 0.109 NEXT 0.091 :INFO : DMIXM and Projections 0.472D-01 0.915D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.250D-03 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.123D-02 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.933 0.000 0.000 -46.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.933000000 partial forces ------- FeTe.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40797E+00 :EFG001: EFG = -0.28675 *10**21 V / m**2 V20 TOT/SRF= -0.24834 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 0.14338 0.00000 0.00000 0.14338 0.00000 0.00000 0.00000 0.14338 0.00000 0.00000 0.14338 0.00000 0.00000 0.00000 -0.28675 0.00000 0.00000 -0.28675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.41970 *10**21 V / m**2 V20 TOT/SRF= -7.29168 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 4.20985 0.00000 0.00000 4.20985 0.00000 0.00000 0.00000 4.20985 0.00000 0.00000 4.20985 0.00000 0.00000 0.00000 -8.41970 0.00000 0.00000 -8.41970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.719 0.000 0.000 809.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437115E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381131E-03 :DEN : DENSITY INTEGRALS = -12809.141164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48905 0.64153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22247 -0.48905 -0.73342 v5,v5c,v5x 0.13005 0.64153 -0.51149 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71227 -0.70142 v5,v5c,v5x 0.01085 0.71227 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271162 -3.5271162 -3.5198792 -3.5198792 -3.5187395 :EIG00006: -3.5171372 -2.2574854 -2.2574603 -2.2562506 -2.2561614 :EIG00011: -2.2560205 -2.2560205 -2.2557765 -2.2557765 -2.2546750 :EIG00016: -2.2546330 -0.4891229 -0.3860965 0.0060536 0.1528409 :EIG00021: 0.1882007 0.1882007 0.2058482 0.2768815 0.2768815 :EIG00026: 0.2864843 0.3180250 0.3725180 0.3901474 0.3901474 :EIG00031: 0.4162372 0.4578920 0.5918019 0.5918019 0.6901674 :EIG00036: 0.7936383 0.7969632 0.8608794 0.8608794 0.8679452 :EIG00041: 1.1336297 1.1476824 1.1561416 1.3369487 1.3369487 :EIG00046: 1.3716442 1.4054180 1.4336801 1.4336801 1.4611298 :EIG00051: 1.5466510 1.5466510 1.6408623 1.6983700 1.7050460 :EIG00056: 1.7050460 1.7076954 1.7302196 1.7628211 1.8655727 :EIG00061: 1.9274314 1.9274314 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155981 0.210886 2.00000000 :BAN00023: 23 0.181710 0.225304 2.00000000 :BAN00024: 24 0.209847 0.292014 2.00000000 :BAN00025: 25 0.239913 0.292014 2.00000000 :BAN00026: 26 0.240505 0.323369 2.00000000 :BAN00027: 27 0.265621 0.330116 2.00000000 :BAN00028: 28 0.274065 0.372527 1.96316478 :BAN00029: 29 0.315594 0.401056 1.88754413 :BAN00030: 30 0.316582 0.414199 1.81839821 :BAN00031: 31 0.347304 0.471979 0.21369502 :BAN00032: 32 0.347866 0.485294 0.11719786 :BAN00033: 33 0.421715 0.591802 0.00000000 :BAN00034: 34 0.421824 0.591802 0.00000000 :BAN00035: 35 0.678617 0.857584 0.00000000 :BAN00036: 36 0.679951 0.877380 0.00000000 :BAN00037: 37 0.699724 0.914765 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86643 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5193 6.2648 0.0328 2.1654 4.3539 0.0000 1.3518 1.1943 1.3008 2.4178 0.0000 Q-s-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 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4571 0.1823 6.2051 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.215820 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7546 9.9765 0.0152 0.6050 1.1496 0.0000 1.9958 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 -2.1052 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 0.1499 1.7400 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.492761 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050391247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418411701 Ry :2S 001: 2S -59.342983619 Ry :2PP001: 2P* -51.045075323 Ry :2P 001: 2P -50.127664364 Ry :3S 001: 3S -6.015409365 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.626 0.000 0.000 -856.626 :1S 002: 1S -2322.267963020 Ry :2S 002: 2S -355.324228452 Ry :2PP002: 2P* -332.849372321 Ry :2P 002: 2P -312.674433344 Ry :3S 002: 3S -70.068490142 Ry :3PP002: 3P* -60.830630624 Ry :3P 002: 3P -57.070323049 Ry :3DD002: 3D* -40.782189695 Ry :3D 002: 3D -39.995907372 Ry :4S 002: 4S -11.267915830 Ry :4PP002: 4P* -8.094155697 Ry :4P 002: 4P -7.380719246 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852695 0.000000 14883.078756 14888.931451 :RTO002: 2 114.714276 0.000000 226135.407104 226250.121380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3960284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2758110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0232923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017991 :DIS : CHARGE DISTANCE ( 0.0023443 for atom 1 spin 1) 0.0020717 :BIG check (qbig,qrms,qtot) 0.781D-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 7.37555 DISTAN 0.0002338 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004401 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0260 Expected 0.0915 Next 0.0333 All 1.0215 :INFO : Bounds 0.462D-01 0.200D+00 0.301D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 1.026 PRED 0.091 NEXT 0.033 :INFO : DMIXM and Projections 0.462D-01 0.333D-01 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.252D-03 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.437D-02 |PRATT|= 0.123D-02 ANGLE= 118.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.907 0.000 0.000 -46.907 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 -46.907 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 -46.907000000 partial forces ------- FeTe.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = -0.31534 *10**21 V / m**2 V20 TOT/SRF= -0.27309 0.00917 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15767 0.00000 0.00000 0.15767 0.00000 0.00000 0.00000 0.15767 0.00000 0.00000 0.15767 0.00000 0.00000 0.00000 -0.31534 0.00000 0.00000 -0.31534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.40146 *10**21 V / m**2 V20 TOT/SRF= -7.27588 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 4.20073 0.00000 0.00000 4.20073 0.00000 0.00000 0.00000 4.20073 0.00000 0.00000 4.20073 0.00000 0.00000 0.00000 -8.40146 0.00000 0.00000 -8.40146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.4427923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378783E-03 :DEN : DENSITY INTEGRALS = -12809.150113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48931 0.64174 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22277 -0.48931 -0.73345 v5,v5c,v5x 0.13022 0.64174 -0.51153 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01083 0.71227 -0.70143 v5,v5c,v5x 0.01083 0.71227 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272345 -3.5272345 -3.5199973 -3.5199973 -3.5187875 :EIG00006: -3.5171851 -2.2573716 -2.2573465 -2.2561368 -2.2560476 :EIG00011: -2.2559152 -2.2559152 -2.2556712 -2.2556712 -2.2545706 :EIG00016: -2.2545286 -0.4890998 -0.3860599 0.0060337 0.1527270 :EIG00021: 0.1881321 0.1881321 0.2056946 0.2768504 0.2768504 :EIG00026: 0.2864442 0.3179671 0.3723783 0.3901015 0.3901015 :EIG00031: 0.4161002 0.4579408 0.5918357 0.5918357 0.6901536 :EIG00036: 0.7936145 0.7969741 0.8608400 0.8608400 0.8679599 :EIG00041: 1.1336480 1.1476876 1.1561700 1.3368980 1.3368980 :EIG00046: 1.3717008 1.4054651 1.4337340 1.4337340 1.4611171 :EIG00051: 1.5466790 1.5466790 1.6409221 1.6984273 1.7050680 :EIG00056: 1.7050680 1.7076608 1.7302234 1.7628320 1.8655662 :EIG00061: 1.9274144 1.9274144 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155947 0.210876 2.00000000 :BAN00023: 23 0.181694 0.225307 2.00000000 :BAN00024: 24 0.209852 0.291958 2.00000000 :BAN00025: 25 0.239814 0.291958 2.00000000 :BAN00026: 26 0.240410 0.323299 2.00000000 :BAN00027: 27 0.265494 0.330101 2.00000000 :BAN00028: 28 0.273967 0.372388 1.96299111 :BAN00029: 29 0.315485 0.401012 1.88820356 :BAN00030: 30 0.316461 0.414151 1.81847901 :BAN00031: 31 0.347211 0.471965 0.21324320 :BAN00032: 32 0.347774 0.485291 0.11707818 :BAN00033: 33 0.421659 0.591836 0.00000000 :BAN00034: 34 0.421769 0.591836 0.00000000 :BAN00035: 35 0.678626 0.857606 0.00000000 :BAN00036: 36 0.679962 0.877392 0.00000000 :BAN00037: 37 0.699708 0.914738 0.00000000 Energy to separate low and high energystates: -0.04397 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.277297 :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 6.2656 0.0328 2.1654 4.3540 0.0000 1.3518 1.1947 1.3010 2.4180 0.0000 Q-s-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 -3.4859 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: 0.3702 0.1296 0.4572 0.1822 6.2058 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.198676 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7540 9.9765 0.0152 0.6048 1.1492 0.0000 1.9958 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 -2.2558 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 0.1498 1.7394 0.1776 0.0543 0.2609 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.501199 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050734692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418361297 Ry :2S 001: 2S -59.342957528 Ry :2PP001: 2P* -51.045044296 Ry :2P 001: 2P -50.127633796 Ry :3S 001: 3S -6.015498326 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.549 0.000 0.000 -857.549 :1S 002: 1S -2322.267832278 Ry :2S 002: 2S -355.324102579 Ry :2PP002: 2P* -332.849245843 Ry :2P 002: 2P -312.674307072 Ry :3S 002: 3S -70.068368056 Ry :3PP002: 3P* -60.830508339 Ry :3P 002: 3P -57.070201006 Ry :3DD002: 3D* -40.782067233 Ry :3D 002: 3D -39.995784979 Ry :4S 002: 4S -11.267802065 Ry :4PP002: 4P* -8.094042613 Ry :4P 002: 4P -7.380606675 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854248 0.000000 14883.078554 14888.932801 :RTO002: 2 114.712700 0.000000 226135.402392 226250.115092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3951942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2767789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024088 :DIS : CHARGE DISTANCE ( 0.0031140 for atom 1 spin 1) 0.0027614 :BIG check (qbig,qrms,qtot) 0.104D-02 0.197D-02 0.276D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0003315 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005702 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.3583 Expected 0.0333 Next 0.0253 All 1.3011 :INFO : Bounds 0.355D-01 0.200D+00 0.395D+01 0.355D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 1.358 PRED 0.033 NEXT 0.025 :INFO : DMIXM and Projections 0.355D-01 0.253D-01 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.273D-03 ANGLE= 131.9 DEGREES :DIRB : |BROYD|= 0.261D-03 |PRATT|= 0.123D-02 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2721927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.871 0.000 0.000 -45.871 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.871 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.871000000 partial forces ------- FeTe.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = -0.31683 *10**21 V / m**2 V20 TOT/SRF= -0.27438 0.00916 V22 TOT/SRF= 0.00000 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 -0.31683 0.00000 0.00000 -0.31683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.40175 *10**21 V / m**2 V20 TOT/SRF= -7.27613 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 4.20087 0.00000 0.00000 4.20087 0.00000 0.00000 0.00000 4.20087 0.00000 0.00000 4.20087 0.00000 0.00000 0.00000 -8.40175 0.00000 0.00000 -8.40175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.776 0.000 0.000 811.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378598E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4378598E-03 :DEN : DENSITY INTEGRALS = -12809.150473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48932 0.64175 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22278 -0.48932 -0.73345 v5,v5c,v5x 0.13022 0.64175 -0.51153 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01083 0.71227 -0.70143 v5,v5c,v5x 0.01083 0.71227 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272420 -3.5272420 -3.5200048 -3.5200048 -3.5187910 :EIG00006: -3.5171886 -2.2573670 -2.2573419 -2.2561323 -2.2560430 :EIG00011: -2.2559107 -2.2559107 -2.2556667 -2.2556667 -2.2545660 :EIG00016: -2.2545240 -0.4890991 -0.3860587 0.0060328 0.1527211 :EIG00021: 0.1881281 0.1881281 0.2056865 0.2768481 0.2768481 :EIG00026: 0.2864415 0.3179635 0.3723702 0.3900985 0.3900985 :EIG00031: 0.4160921 0.4579422 0.5918361 0.5918361 0.6901526 :EIG00036: 0.7936124 0.7969741 0.8608382 0.8608382 0.8679602 :EIG00041: 1.1336480 1.1476875 1.1561709 1.3368958 1.3368958 :EIG00046: 1.3717035 1.4054665 1.4337359 1.4337359 1.4611164 :EIG00051: 1.5466796 1.5466796 1.6409231 1.6984291 1.7050685 :EIG00056: 1.7050685 1.7076591 1.7302229 1.7628311 1.8655655 :EIG00061: 1.9274136 1.9274136 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155945 0.210875 2.00000000 :BAN00023: 23 0.181692 0.225307 2.00000000 :BAN00024: 24 0.209852 0.291954 2.00000000 :BAN00025: 25 0.239809 0.291954 2.00000000 :BAN00026: 26 0.240405 0.323295 2.00000000 :BAN00027: 27 0.265487 0.330099 2.00000000 :BAN00028: 28 0.273962 0.372379 1.96298261 :BAN00029: 29 0.315479 0.401009 1.88824135 :BAN00030: 30 0.316454 0.414148 1.81848263 :BAN00031: 31 0.347206 0.471964 0.21322199 :BAN00032: 32 0.347768 0.485290 0.11707142 :BAN00033: 33 0.421655 0.591836 0.00000000 :BAN00034: 34 0.421765 0.591836 0.00000000 :BAN00035: 35 0.678625 0.857606 0.00000000 :BAN00036: 36 0.679962 0.877392 0.00000000 :BAN00037: 37 0.699706 0.914737 0.00000000 Energy to separate low and high energystates: -0.04397 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86632 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.277345 :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 6.2656 0.0328 2.1654 4.3540 0.0000 1.3518 1.1948 1.3010 2.4180 0.0000 Q-s-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 -3.4859 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: 0.3702 0.1296 0.4572 0.1822 6.2059 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.197702 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7540 9.9765 0.0152 0.6048 1.1492 0.0000 1.9958 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 -2.2558 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 0.1498 1.7394 0.1776 0.0543 0.2609 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.501502 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050802673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418361171 Ry :2S 001: 2S -59.342959509 Ry :2PP001: 2P* -51.045045969 Ry :2P 001: 2P -50.127635498 Ry :3S 001: 3S -6.015504361 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.618 0.000 0.000 -857.618 :1S 002: 1S -2322.267823764 Ry :2S 002: 2S -355.324094866 Ry :2PP002: 2P* -332.849237970 Ry :2P 002: 2P -312.674299247 Ry :3S 002: 3S -70.068361683 Ry :3PP002: 3P* -60.830501909 Ry :3P 002: 3P -57.070194632 Ry :3DD002: 3D* -40.782060703 Ry :3D 002: 3D -39.995778469 Ry :4S 002: 4S -11.267797109 Ry :4PP002: 4P* -8.094037727 Ry :4P 002: 4P -7.380601848 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.854307 0.000000 14883.078426 14888.932733 :RTO002: 2 114.712610 0.000000 226135.402294 226250.114904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3951501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2768268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0227156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2721927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024365 :DIS : CHARGE DISTANCE ( 0.0031519 for atom 1 spin 1) 0.0027942 :BIG check (qbig,qrms,qtot) 0.105D-02 0.199D-02 0.279D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0003352 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0005779 :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 1.0123 Expected 0.0253 Next 0.0277 All 1.0133 :INFO : Bounds 0.350D-01 0.200D+00 0.360D+01 0.350D-01 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 1.012 PRED 0.025 NEXT 0.028 :INFO : DMIXM and Projections 0.350D-01 0.277D-01 :DIRP : |BROYD|= 0.912D-03 |PRATT|= 0.271D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.369D-02 |PRATT|= 0.123D-02 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.842 0.000 0.000 -45.842 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -45.842 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -45.842000000 partial forces ------- FeTe.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40791E+00 :EFG001: EFG = -0.29624 *10**21 V / m**2 V20 TOT/SRF= -0.25655 0.00933 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14812 0.00000 0.00000 0.14812 0.00000 0.00000 0.00000 0.14812 0.00000 0.00000 0.14812 0.00000 0.00000 0.00000 -0.29624 0.00000 0.00000 -0.29624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.40675 *10**21 V / m**2 V20 TOT/SRF= -7.28046 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 4.20338 0.00000 0.00000 4.20338 0.00000 0.00000 0.00000 4.20338 0.00000 0.00000 4.20338 0.00000 0.00000 0.00000 -8.40675 0.00000 0.00000 -8.40675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.775 0.000 0.000 810.775 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4432732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381024E-03 :DEN : DENSITY INTEGRALS = -12809.145097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48915 0.64161 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22259 -0.48915 -0.73343 v5,v5c,v5x 0.13011 0.64161 -0.51150 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01084 0.71227 -0.70143 v5,v5c,v5x 0.01084 0.71227 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271338 -3.5271338 -3.5198965 -3.5198965 -3.5187331 :EIG00006: -3.5171307 -2.2574461 -2.2574210 -2.2562112 -2.2561220 :EIG00011: -2.2559857 -2.2559857 -2.2557417 -2.2557417 -2.2546409 :EIG00016: -2.2545990 -0.4891145 -0.3860834 0.0060482 0.1528112 :EIG00021: 0.1881893 0.1881893 0.2058103 0.2768800 0.2768800 :EIG00026: 0.2864852 0.3180216 0.3724898 0.3901438 0.3901438 :EIG00031: 0.4162106 0.4579140 0.5918229 0.5918229 0.6901643 :EIG00036: 0.7936377 0.7969723 0.8608670 0.8608670 0.8679531 :EIG00041: 1.1336425 1.1476866 1.1561540 1.3369321 1.3369321 :EIG00046: 1.3716615 1.4054378 1.4337003 1.4337003 1.4611261 :EIG00051: 1.5466654 1.5466654 1.6408933 1.6983942 1.7050568 :EIG00056: 1.7050568 1.7076856 1.7302258 1.7628333 1.8655735 :EIG00061: 1.9274270 1.9274270 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155973 0.210891 2.00000000 :BAN00023: 23 0.181712 0.225310 2.00000000 :BAN00024: 24 0.209857 0.292007 2.00000000 :BAN00025: 25 0.239894 0.292007 2.00000000 :BAN00026: 26 0.240487 0.323363 2.00000000 :BAN00027: 27 0.265591 0.330123 2.00000000 :BAN00028: 28 0.274045 0.372499 1.96311905 :BAN00029: 29 0.315573 0.401052 1.88772567 :BAN00030: 30 0.316558 0.414191 1.81842596 :BAN00031: 31 0.347292 0.471985 0.21355163 :BAN00032: 32 0.347854 0.485303 0.11717769 :BAN00033: 33 0.421713 0.591823 0.00000000 :BAN00034: 34 0.421822 0.591823 0.00000000 :BAN00035: 35 0.678629 0.857597 0.00000000 :BAN00036: 36 0.679963 0.877389 0.00000000 :BAN00037: 37 0.699724 0.914761 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86641 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46444 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5193 6.2650 0.0328 2.1654 4.3539 0.0000 1.3518 1.1944 1.3009 2.4178 0.0000 Q-s-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 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4572 0.1822 6.2053 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.209675 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7544 9.9765 0.0152 0.6050 1.1494 0.0000 1.9958 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 -2.2559 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 0.1499 1.7398 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.495441 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049981964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418365824 Ry :2S 001: 2S -59.342940352 Ry :2PP001: 2P* -51.045030769 Ry :2P 001: 2P -50.127619930 Ry :3S 001: 3S -6.015415687 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.110 0.000 0.000 -857.110 :1S 002: 1S -2322.267929686 Ry :2S 002: 2S -355.324194401 Ry :2PP002: 2P* -332.849338597 Ry :2P 002: 2P -312.674399535 Ry :3S 002: 3S -70.068453019 Ry :3PP002: 3P* -60.830593608 Ry :3P 002: 3P -57.070285958 Ry :3DD002: 3D* -40.782152944 Ry :3D 002: 3D -39.995870584 Ry :4S 002: 4S -11.267878103 Ry :4PP002: 4P* -8.094118080 Ry :4P 002: 4P -7.380681687 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853258 0.000000 14883.079374 14888.932632 :RTO002: 2 114.714042 0.000000 226135.404332 226250.118375 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3958507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2760497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0231425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019676 :DIS : CHARGE DISTANCE ( 0.0025380 for atom 1 spin 1) 0.0022528 :BIG check (qbig,qrms,qtot) 0.846D-03 0.161D-02 0.225D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002666 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004623 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.7976 Expected 0.0277 Next 0.0324 All 0.7998 :INFO : Bounds 0.438D-01 0.200D+00 0.309D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 0.798 PRED 0.028 NEXT 0.032 :INFO : DMIXM and Projections 0.438D-01 0.324D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.268D-03 ANGLE= 132.5 DEGREES :DIRB : |BROYD|= 0.826D-03 |PRATT|= 0.123D-02 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.335 0.000 0.000 -46.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.335000000 partial forces ------- FeTe.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = -0.30117 *10**21 V / m**2 V20 TOT/SRF= -0.26082 0.00929 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15058 0.00000 0.00000 0.15058 0.00000 0.00000 0.00000 0.15058 0.00000 0.00000 0.15058 0.00000 0.00000 0.00000 -0.30117 0.00000 0.00000 -0.30117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.40503 *10**21 V / m**2 V20 TOT/SRF= -7.27897 0.01424 V22 TOT/SRF= 0.00000 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 -8.40503 0.00000 0.00000 -8.40503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.893 0.000 0.000 810.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4431380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380450E-03 :DEN : DENSITY INTEGRALS = -12809.146356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48919 0.64164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22263 -0.48919 -0.73344 v5,v5c,v5x 0.13013 0.64164 -0.51151 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01084 0.71227 -0.70143 v5,v5c,v5x 0.01084 0.71227 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271580 -3.5271580 -3.5199207 -3.5199207 -3.5187455 :EIG00006: -3.5171431 -2.2574276 -2.2574026 -2.2561928 -2.2561035 :EIG00011: -2.2559683 -2.2559683 -2.2557243 -2.2557243 -2.2546236 :EIG00016: -2.2545816 -0.4891106 -0.3860772 0.0060447 0.1527909 :EIG00021: 0.1881759 0.1881759 0.2057824 0.2768733 0.2768733 :EIG00026: 0.2864757 0.3180090 0.3724630 0.3901339 0.3901339 :EIG00031: 0.4161840 0.4579206 0.5918264 0.5918264 0.6901621 :EIG00036: 0.7936325 0.7969730 0.8608604 0.8608604 0.8679551 :EIG00041: 1.1336442 1.1476868 1.1561579 1.3369240 1.3369240 :EIG00046: 1.3716707 1.4054445 1.4337085 1.4337085 1.4611242 :EIG00051: 1.5466689 1.5466689 1.6409011 1.6984025 1.7050598 :EIG00056: 1.7050598 1.7076800 1.7302253 1.7628340 1.8655720 :EIG00061: 1.9274237 1.9274237 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155967 0.210888 2.00000000 :BAN00023: 23 0.181708 0.225310 2.00000000 :BAN00024: 24 0.209856 0.291995 2.00000000 :BAN00025: 25 0.239875 0.291995 2.00000000 :BAN00026: 26 0.240469 0.323348 2.00000000 :BAN00027: 27 0.265568 0.330118 2.00000000 :BAN00028: 28 0.274027 0.372472 1.96308795 :BAN00029: 29 0.315552 0.401042 1.88784352 :BAN00030: 30 0.316535 0.414182 1.81843891 :BAN00031: 31 0.347273 0.471981 0.21347574 :BAN00032: 32 0.347835 0.485300 0.11715388 :BAN00033: 33 0.421700 0.591826 0.00000000 :BAN00034: 34 0.421810 0.591826 0.00000000 :BAN00035: 35 0.678628 0.857600 0.00000000 :BAN00036: 36 0.679964 0.877390 0.00000000 :BAN00037: 37 0.699720 0.914756 0.00000000 Energy to separate low and high energystates: -0.04396 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86639 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5193 6.2651 0.0328 2.1654 4.3539 0.0000 1.3518 1.1945 1.3009 2.4179 0.0000 Q-s-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 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4572 0.1822 6.2054 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.206857 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7543 9.9765 0.0152 0.6049 1.1494 0.0000 1.9958 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 -2.1053 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 0.1499 1.7397 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.496904 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050143370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418364442 Ry :2S 001: 2S -59.342943945 Ry :2PP001: 2P* -51.045033509 Ry :2P 001: 2P -50.127622749 Ry :3S 001: 3S -6.015435280 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.133 0.000 0.000 -857.133 :1S 002: 1S -2322.267906096 Ry :2S 002: 2S -355.324172116 Ry :2PP002: 2P* -332.849316101 Ry :2P 002: 2P -312.674377106 Ry :3S 002: 3S -70.068432258 Ry :3PP002: 3P* -60.830572778 Ry :3P 002: 3P -57.070265200 Ry :3DD002: 3D* -40.782132018 Ry :3D 002: 3D -39.995849683 Ry :4S 002: 4S -11.267859364 Ry :4PP002: 4P* -8.094099472 Ry :4P 002: 4P -7.380663183 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853500 0.000000 14883.079239 14888.932738 :RTO002: 2 114.713707 0.000000 226135.403774 226250.117481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3956933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2762257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0230451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0253326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020748 :DIS : CHARGE DISTANCE ( 0.0026771 for atom 1 spin 1) 0.0023760 :BIG check (qbig,qrms,qtot) 0.892D-03 0.169D-02 0.238D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002828 :CHARG: CLM CHARGE TOTAL 4.78515 DISTAN 0.0004882 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0583 Expected 0.0324 Next 0.0195 All 1.0562 :INFO : Bounds 0.415D-01 0.200D+00 0.513D+01 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 3.678 RED 1.058 PRED 0.032 NEXT 0.019 :INFO : DMIXM and Projections 0.415D-01 0.195D-01 :DIRP : |BROYD|= 0.436D-03 |PRATT|= 0.268D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.123D-02 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.240 0.000 0.000 -46.240 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.240 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.240000000 partial forces ------- FeTe.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40797E+00 :EFG001: EFG = -0.29232 *10**21 V / m**2 V20 TOT/SRF= -0.25316 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 0.14616 0.00000 0.00000 0.14616 0.00000 0.00000 0.00000 0.14616 0.00000 0.00000 0.14616 0.00000 0.00000 0.00000 -0.29232 0.00000 0.00000 -0.29232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.40728 *10**21 V / m**2 V20 TOT/SRF= -7.28092 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 4.20364 0.00000 0.00000 4.20364 0.00000 0.00000 0.00000 4.20364 0.00000 0.00000 4.20364 0.00000 0.00000 0.00000 -8.40728 0.00000 0.00000 -8.40728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.907 0.000 0.000 808.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4433169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381302E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381302E-03 :DEN : DENSITY INTEGRALS = -12809.143114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48908 0.64154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22252 -0.48908 -0.73344 v5,v5c,v5x 0.13005 0.64154 -0.51150 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01084 0.71228 -0.70143 v5,v5c,v5x 0.01084 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270908 -3.5270908 -3.5198535 -3.5198535 -3.5187013 :EIG00006: -3.5170988 -2.2574785 -2.2574534 -2.2562434 -2.2561542 :EIG00011: -2.2560163 -2.2560163 -2.2557723 -2.2557723 -2.2546713 :EIG00016: -2.2546293 -0.4891177 -0.3860898 0.0060550 0.1528506 :EIG00021: 0.1882202 0.1882202 0.2058624 0.2768977 0.2768977 :EIG00026: 0.2865076 0.3180519 0.3725383 0.3901655 0.3901655 :EIG00031: 0.4162579 0.4578991 0.5918184 0.5918184 0.6901747 :EIG00036: 0.7936523 0.7969731 0.8608794 0.8608794 0.8679536 :EIG00041: 1.1336422 1.1476841 1.1561446 1.3369513 1.3369513 :EIG00046: 1.3716390 1.4054239 1.4336830 1.4336830 1.4611342 :EIG00051: 1.5466595 1.5466595 1.6408854 1.6983798 1.7050530 :EIG00056: 1.7050530 1.7077021 1.7302256 1.7628433 1.8655803 :EIG00061: 1.9274306 1.9274306 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155985 0.210897 2.00000000 :BAN00023: 23 0.181724 0.225315 2.00000000 :BAN00024: 24 0.209859 0.292034 2.00000000 :BAN00025: 25 0.239932 0.292034 2.00000000 :BAN00026: 26 0.240524 0.323397 2.00000000 :BAN00027: 27 0.265637 0.330135 2.00000000 :BAN00028: 28 0.274085 0.372548 1.96317674 :BAN00029: 29 0.315616 0.401072 1.88754524 :BAN00030: 30 0.316603 0.414213 1.81839466 :BAN00031: 31 0.347333 0.471995 0.21367369 :BAN00032: 32 0.347895 0.485309 0.11722057 :BAN00033: 33 0.421738 0.591818 0.00000000 :BAN00034: 34 0.421847 0.591818 0.00000000 :BAN00035: 35 0.678632 0.857594 0.00000000 :BAN00036: 36 0.679966 0.877389 0.00000000 :BAN00037: 37 0.699730 0.914774 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86645 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5193 6.2647 0.0328 2.1654 4.3539 0.0000 1.3518 1.1943 1.3008 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: 0.0801 -0.4410 6.0621 -3.4858 0.0597 -0.4571 0.0064 -0.7421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1296 0.4572 0.1823 6.2050 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.211967 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7546 9.9765 0.0152 0.6050 1.1496 0.0000 1.9958 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 -2.2559 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 0.1499 1.7400 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.493160 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049532350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418374082 Ry :2S 001: 2S -59.342937725 Ry :2PP001: 2P* -51.045030059 Ry :2P 001: 2P -50.127619040 Ry :3S 001: 3S -6.015378050 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.789 0.000 0.000 -855.789 :1S 002: 1S -2322.267966032 Ry :2S 002: 2S -355.324229771 Ry :2PP002: 2P* -332.849374085 Ry :2P 002: 2P -312.674434984 Ry :3S 002: 3S -70.068487945 Ry :3PP002: 3P* -60.830628561 Ry :3P 002: 3P -57.070320875 Ry :3DD002: 3D* -40.782187889 Ry :3D 002: 3D -39.995905520 Ry :4S 002: 4S -11.267910979 Ry :4PP002: 4P* -8.094150735 Ry :4P 002: 4P -7.380714176 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852766 0.000000 14883.080261 14888.933027 :RTO002: 2 114.714482 0.000000 226135.404392 226250.118874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3961621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2757079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017608 :DIS : CHARGE DISTANCE ( 0.0022672 for atom 1 spin 1) 0.0020140 :BIG check (qbig,qrms,qtot) 0.756D-03 0.144D-02 0.201D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37604 DISTAN 0.0002399 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004137 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.8479 Expected 0.0195 Next 0.0441 All 0.8475 :INFO : Bounds 0.489D-01 0.200D+00 0.227D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 0.848 PRED 0.019 NEXT 0.044 :INFO : DMIXM and Projections 0.489D-01 0.441D-01 :DIRP : |BROYD|= 0.302D-02 |PRATT|= 0.304D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.124D-02 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.882 0.000 0.000 -46.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.882000000 partial forces ------- FeTe.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23470 *10**21 V / m**2 V20 TOT/SRF= -0.20326 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 0.11735 0.00000 0.00000 0.11735 0.00000 0.00000 0.00000 0.11735 0.00000 0.00000 0.11735 0.00000 0.00000 0.00000 -0.23470 0.00000 0.00000 -0.23470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.42258 *10**21 V / m**2 V20 TOT/SRF= -7.29417 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 4.21129 0.00000 0.00000 4.21129 0.00000 0.00000 0.00000 4.21129 0.00000 0.00000 4.21129 0.00000 0.00000 0.00000 -8.42258 0.00000 0.00000 -8.42258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.315 0.000 0.000 801.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387610E-03 :DEN : DENSITY INTEGRALS = -12809.124809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48846 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48846 -0.73339 v5,v5c,v5x 0.12960 0.64101 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70142 v5,v5c,v5x 0.01087 0.71229 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267152 -3.5267152 -3.5194777 -3.5194777 -3.5184715 :EIG00006: -3.5168690 -2.2577607 -2.2577356 -2.2565247 -2.2564357 :EIG00011: -2.2562830 -2.2562830 -2.2560390 -2.2560390 -2.2549366 :EIG00016: -2.2548947 -0.4891641 -0.3861678 0.0061119 0.1531765 :EIG00021: 0.1884537 0.1884537 0.2063034 0.2770231 0.2770231 :EIG00026: 0.2866768 0.3182777 0.3729572 0.3903344 0.3903344 :EIG00031: 0.4166709 0.4577886 0.5917721 0.5917721 0.6902325 :EIG00036: 0.7937530 0.7969706 0.8609838 0.8609838 0.8679380 :EIG00041: 1.1336281 1.1476744 1.1560772 1.3370928 1.3370928 :EIG00046: 1.3714740 1.4053136 1.4335473 1.4335473 1.4611797 :EIG00051: 1.5466082 1.5466082 1.6407916 1.6982548 1.7050136 :EIG00056: 1.7050136 1.7078130 1.7302305 1.7628781 1.8656198 :EIG00061: 1.9274721 1.9274721 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156088 0.210949 2.00000000 :BAN00023: 23 0.181803 0.225334 2.00000000 :BAN00024: 24 0.209877 0.292235 2.00000000 :BAN00025: 25 0.240244 0.292235 2.00000000 :BAN00026: 26 0.240827 0.323655 2.00000000 :BAN00027: 27 0.266016 0.330227 2.00000000 :BAN00028: 28 0.274397 0.372966 1.96367064 :BAN00029: 29 0.315963 0.401231 1.88580873 :BAN00030: 30 0.316979 0.414379 1.81815086 :BAN00031: 31 0.347655 0.472074 0.21478550 :BAN00032: 32 0.348215 0.485357 0.11758427 :BAN00033: 33 0.421946 0.591772 0.00000000 :BAN00034: 34 0.422053 0.591772 0.00000000 :BAN00035: 35 0.678648 0.857562 0.00000000 :BAN00036: 36 0.679976 0.877382 0.00000000 :BAN00037: 37 0.699787 0.914871 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86677 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2624 0.0328 2.1654 4.3536 0.0000 1.3517 1.1933 1.3004 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1297 0.4570 0.1824 6.2028 0.3028 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.245523 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: 1.2769 1.7561 9.9765 0.0152 0.6055 1.1506 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7416 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.471564 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.046373546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5503305757 = 26.125639305 sum_i Sigma_oo(i)*n(i)/2= 81.6117447904 *n/2= 81.5577995403 :EORB -0.736084425602 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418418354 Ry :2S 001: 2S -59.342894576 Ry :2PP001: 2P* -51.045001913 Ry :2P 001: 2P -50.127589494 Ry :3S 001: 3S -6.015062833 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 850.933 0.000 0.000 -850.933 :1S 002: 1S -2322.268307976 Ry :2S 002: 2S -355.324556613 Ry :2PP002: 2P* -332.849703228 Ry :2P 002: 2P -312.674763394 Ry :3S 002: 3S -70.068799801 Ry :3PP002: 3P* -60.830941117 Ry :3P 002: 3P -57.070632673 Ry :3DD002: 3D* -40.782501245 Ry :3D 002: 3D -39.996218635 Ry :4S 002: 4S -11.268197691 Ry :4PP002: 4P* -8.094435480 Ry :4P 002: 4P -7.380997397 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848826 0.000000 14883.085092 14888.933918 :RTO002: 2 114.719196 0.000000 226135.408955 226250.128151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0000532 for atom 2 spin 1) 0.0000425 :BIG check (qbig,qrms,qtot) 0.177D-04 0.310D-04 0.425D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37530 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0000113 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.0924 Expected 0.0441 Next 0.9631 All 0.0375 :INFO : Bounds 0.979D-01 0.200D+00 0.104D+00 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 3.473 RED 0.092 PRED 0.044 NEXT 0.963 :INFO : DMIXM and Projections 0.979D-01 0.963D+00 :DIRP : |BROYD|= 0.684D-04 |PRATT|= 0.648D-04 ANGLE= 18.7 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.920D-04 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.618 0.000 0.000 -49.618 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 -49.618 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 -49.618000000 partial forces ------- FeTe.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23472 *10**21 V / m**2 V20 TOT/SRF= -0.20327 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 0.11736 0.00000 0.00000 0.11736 0.00000 0.00000 0.00000 0.11736 0.00000 0.00000 0.11736 0.00000 0.00000 0.00000 -0.23472 0.00000 0.00000 -0.23472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.42289 *10**21 V / m**2 V20 TOT/SRF= -7.29444 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 4.21144 0.00000 0.00000 4.21144 0.00000 0.00000 0.00000 4.21144 0.00000 0.00000 4.21144 0.00000 0.00000 0.00000 -8.42289 0.00000 0.00000 -8.42289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.352 0.000 0.000 802.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387800E-03 :DEN : DENSITY INTEGRALS = -12809.124781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48847 -0.73339 v5,v5c,v5x 0.12961 0.64102 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70143 v5,v5c,v5x 0.01087 0.71229 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267204 -3.5267204 -3.5194830 -3.5194830 -3.5184758 :EIG00006: -3.5168734 -2.2577610 -2.2577359 -2.2565250 -2.2564360 :EIG00011: -2.2562830 -2.2562830 -2.2560390 -2.2560390 -2.2549366 :EIG00016: -2.2548946 -0.4891659 -0.3861701 0.0061119 0.1531725 :EIG00021: 0.1884496 0.1884496 0.2062982 0.2770199 0.2770199 :EIG00026: 0.2866739 0.3182735 0.3729518 0.3903316 0.3903316 :EIG00031: 0.4166656 0.4577911 0.5917709 0.5917709 0.6902301 :EIG00036: 0.7937501 0.7969696 0.8609834 0.8609834 0.8679364 :EIG00041: 1.1336281 1.1476753 1.1560782 1.3370905 1.3370905 :EIG00046: 1.3714760 1.4053140 1.4335480 1.4335480 1.4611773 :EIG00051: 1.5466087 1.5466087 1.6407934 1.6982554 1.7050136 :EIG00056: 1.7050136 1.7078102 1.7302300 1.7628775 1.8656193 :EIG00061: 1.9274718 1.9274718 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156087 0.210949 2.00000000 :BAN00023: 23 0.181800 0.225332 2.00000000 :BAN00024: 24 0.209877 0.292231 2.00000000 :BAN00025: 25 0.240240 0.292231 2.00000000 :BAN00026: 26 0.240823 0.323651 2.00000000 :BAN00027: 27 0.266011 0.330226 2.00000000 :BAN00028: 28 0.274393 0.372961 1.96366407 :BAN00029: 29 0.315958 0.401229 1.88582784 :BAN00030: 30 0.316974 0.414376 1.81815399 :BAN00031: 31 0.347650 0.472072 0.21477469 :BAN00032: 32 0.348210 0.485355 0.11757940 :BAN00033: 33 0.421943 0.591771 0.00000000 :BAN00034: 34 0.422049 0.591771 0.00000000 :BAN00035: 35 0.678647 0.857563 0.00000000 :BAN00036: 36 0.679976 0.877382 0.00000000 :BAN00037: 37 0.699786 0.914869 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86677 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2601 0.0328 2.1655 4.3538 0.0000 1.3551 1.1937 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2005 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.293065 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6059 1.1511 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.545661 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045814125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418425602 Ry :2S 001: 2S -59.342901476 Ry :2PP001: 2P* -51.045008873 Ry :2P 001: 2P -50.127596449 Ry :3S 001: 3S -6.015067871 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.703 0.000 0.000 -851.703 :1S 002: 1S -2322.268300368 Ry :2S 002: 2S -355.324550311 Ry :2PP002: 2P* -332.849696630 Ry :2P 002: 2P -312.674756884 Ry :3S 002: 3S -70.068796344 Ry :3PP002: 3P* -60.830937539 Ry :3P 002: 3P -57.070629216 Ry :3DD002: 3D* -40.782497431 Ry :3D 002: 3D -39.996214864 Ry :4S 002: 4S -11.268197216 Ry :4PP002: 4P* -8.094435126 Ry :4P 002: 4P -7.380997149 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849637 0.000000 14883.085154 14888.934791 :RTO002: 2 114.720313 0.000000 226135.408529 226250.128841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008534 :DIS : CHARGE DISTANCE ( 0.0016632 for atom 1 spin 1) 0.0012583 :BIG check (qbig,qrms,qtot) 0.554D-03 0.935D-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 7.37533 DISTAN 0.0001234 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003721 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 23.5610 Expected 0.9631 Next 0.0404 All 23.5013 :INFO : Bounds 0.489D-01 0.200D+00 0.248D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.516 RED 23.561 PRED 0.963 NEXT 0.040 :INFO : DMIXM and Projections 0.489D-01 0.404D-01 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.132D-03 ANGLE= 110.6 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.109D-02 ANGLE= 123.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.351 0.000 0.000 -49.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.351000000 partial forces ------- FeTe.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23392 *10**21 V / m**2 V20 TOT/SRF= -0.20258 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 0.11696 0.00000 0.00000 0.11696 0.00000 0.00000 0.00000 0.11696 0.00000 0.00000 0.11696 0.00000 0.00000 0.00000 -0.23392 0.00000 0.00000 -0.23392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.42200 *10**21 V / m**2 V20 TOT/SRF= -7.29366 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 4.21100 0.00000 0.00000 4.21100 0.00000 0.00000 0.00000 4.21100 0.00000 0.00000 4.21100 0.00000 0.00000 0.00000 -8.42200 0.00000 0.00000 -8.42200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.696 0.000 0.000 801.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387825E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387825E-03 :DEN : DENSITY INTEGRALS = -12809.124624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48846 0.64101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48846 -0.73339 v5,v5c,v5x 0.12960 0.64101 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70143 v5,v5c,v5x 0.01087 0.71229 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267113 -3.5267113 -3.5194739 -3.5194739 -3.5184695 :EIG00006: -3.5168671 -2.2577638 -2.2577387 -2.2565279 -2.2564388 :EIG00011: -2.2562860 -2.2562860 -2.2560420 -2.2560420 -2.2549397 :EIG00016: -2.2548977 -0.4891652 -0.3861695 0.0061127 0.1531792 :EIG00021: 0.1884554 0.1884554 0.2063073 0.2770238 0.2770238 :EIG00026: 0.2866783 0.3182794 0.3729612 0.3903359 0.3903359 :EIG00031: 0.4166750 0.4577890 0.5917719 0.5917719 0.6902323 :EIG00036: 0.7937536 0.7969705 0.8609849 0.8609849 0.8679373 :EIG00041: 1.1336286 1.1476749 1.1560771 1.3370934 1.3370934 :EIG00046: 1.3714728 1.4053129 1.4335463 1.4335463 1.4611793 :EIG00051: 1.5466083 1.5466083 1.6407927 1.6982542 1.7050135 :EIG00056: 1.7050135 1.7078132 1.7302308 1.7628794 1.8656203 :EIG00061: 1.9274725 1.9274725 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156089 0.210950 2.00000000 :BAN00023: 23 0.181803 0.225334 2.00000000 :BAN00024: 24 0.209878 0.292236 2.00000000 :BAN00025: 25 0.240247 0.292236 2.00000000 :BAN00026: 26 0.240830 0.323657 2.00000000 :BAN00027: 27 0.266019 0.330229 2.00000000 :BAN00028: 28 0.274400 0.372970 1.96367457 :BAN00029: 29 0.315966 0.401233 1.88579217 :BAN00030: 30 0.316983 0.414380 1.81814996 :BAN00031: 31 0.347658 0.472075 0.21479535 :BAN00032: 32 0.348218 0.485357 0.11758795 :BAN00033: 33 0.421948 0.591772 0.00000000 :BAN00034: 34 0.422055 0.591772 0.00000000 :BAN00035: 35 0.678648 0.857563 0.00000000 :BAN00036: 36 0.679977 0.877382 0.00000000 :BAN00037: 37 0.699788 0.914872 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1937 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.293680 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6060 1.1511 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.545588 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045654646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418420700 Ry :2S 001: 2S -59.342894852 Ry :2PP001: 2P* -51.045002476 Ry :2P 001: 2P -50.127590030 Ry :3S 001: 3S -6.015059697 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.209 0.000 0.000 -851.209 :1S 002: 1S -2322.268310182 Ry :2S 002: 2S -355.324558874 Ry :2PP002: 2P* -332.849705464 Ry :2P 002: 2P -312.674765638 Ry :3S 002: 3S -70.068802461 Ry :3PP002: 3P* -60.830943759 Ry :3P 002: 3P -57.070635335 Ry :3DD002: 3D* -40.782503846 Ry :3D 002: 3D -39.996221242 Ry :4S 002: 4S -11.268200780 Ry :4PP002: 4P* -8.094438577 Ry :4P 002: 4P -7.381000501 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849583 0.000000 14883.085276 14888.934859 :RTO002: 2 114.720294 0.000000 226135.408697 226250.128992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249081 :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 = 0.0008770 :DIS : CHARGE DISTANCE ( 0.0017018 for atom 1 spin 1) 0.0012894 :BIG check (qbig,qrms,qtot) 0.567D-03 0.957D-03 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 7.37534 DISTAN 0.0001260 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003796 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0207 Expected 0.0404 Next 0.0339 All 1.0200 :INFO : Bounds 0.480D-01 0.200D+00 0.295D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.566 RED 1.021 PRED 0.040 NEXT 0.034 :INFO : DMIXM and Projections 0.480D-01 0.339D-01 :DIRP : |BROYD|= 0.764D-04 |PRATT|= 0.134D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.109D-02 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.513 0.000 0.000 -49.513 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.513 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.513000000 partial forces ------- FeTe.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23491 *10**21 V / m**2 V20 TOT/SRF= -0.20344 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 0.11745 0.00000 0.00000 0.11745 0.00000 0.00000 0.00000 0.11745 0.00000 0.00000 0.11745 0.00000 0.00000 0.00000 -0.23491 0.00000 0.00000 -0.23491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.42327 *10**21 V / m**2 V20 TOT/SRF= -7.29477 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 4.21164 0.00000 0.00000 4.21164 0.00000 0.00000 0.00000 4.21164 0.00000 0.00000 4.21164 0.00000 0.00000 0.00000 -8.42327 0.00000 0.00000 -8.42327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.950 0.000 0.000 802.950 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387960E-03 :DEN : DENSITY INTEGRALS = -12809.124802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48847 -0.73339 v5,v5c,v5x 0.12961 0.64102 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70143 v5,v5c,v5x 0.01087 0.71229 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267185 -3.5267185 -3.5194811 -3.5194811 -3.5184725 :EIG00006: -3.5168701 -2.2577641 -2.2577390 -2.2565281 -2.2564390 :EIG00011: -2.2562857 -2.2562857 -2.2560417 -2.2560417 -2.2549392 :EIG00016: -2.2548973 -0.4891675 -0.3861723 0.0061128 0.1531740 :EIG00021: 0.1884509 0.1884509 0.2063003 0.2770202 0.2770202 :EIG00026: 0.2866760 0.3182758 0.3729538 0.3903329 0.3903329 :EIG00031: 0.4166675 0.4577918 0.5917704 0.5917704 0.6902294 :EIG00036: 0.7937498 0.7969697 0.8609842 0.8609842 0.8679357 :EIG00041: 1.1336287 1.1476760 1.1560782 1.3370907 1.3370907 :EIG00046: 1.3714753 1.4053132 1.4335470 1.4335470 1.4611764 :EIG00051: 1.5466087 1.5466087 1.6407944 1.6982549 1.7050133 :EIG00056: 1.7050133 1.7078101 1.7302299 1.7628784 1.8656198 :EIG00061: 1.9274722 1.9274722 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156088 0.210950 2.00000000 :BAN00023: 23 0.181800 0.225331 2.00000000 :BAN00024: 24 0.209877 0.292232 2.00000000 :BAN00025: 25 0.240242 0.292232 2.00000000 :BAN00026: 26 0.240825 0.323653 2.00000000 :BAN00027: 27 0.266013 0.330228 2.00000000 :BAN00028: 28 0.274396 0.372963 1.96366584 :BAN00029: 29 0.315961 0.401230 1.88582771 :BAN00030: 30 0.316977 0.414376 1.81815244 :BAN00031: 31 0.347653 0.472073 0.21477603 :BAN00032: 32 0.348213 0.485356 0.11758154 :BAN00033: 33 0.421945 0.591770 0.00000000 :BAN00034: 34 0.422051 0.591770 0.00000000 :BAN00035: 35 0.678648 0.857563 0.00000000 :BAN00036: 36 0.679977 0.877382 0.00000000 :BAN00037: 37 0.699787 0.914870 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86677 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1937 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2005 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.292634 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6059 1.1511 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.545137 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045820141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418426421 Ry :2S 001: 2S -59.342901796 Ry :2PP001: 2P* -51.045009293 Ry :2P 001: 2P -50.127596858 Ry :3S 001: 3S -6.015065543 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.153 0.000 0.000 -852.153 :1S 002: 1S -2322.268296480 Ry :2S 002: 2S -355.324547569 Ry :2PP002: 2P* -332.849693622 Ry :2P 002: 2P -312.674753953 Ry :3S 002: 3S -70.068796221 Ry :3PP002: 3P* -60.830937307 Ry :3P 002: 3P -57.070629093 Ry :3DD002: 3D* -40.782496977 Ry :3D 002: 3D -39.996214448 Ry :4S 002: 4S -11.268199685 Ry :4PP002: 4P* -8.094437687 Ry :4P 002: 4P -7.380999795 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849609 0.000000 14883.085254 14888.934863 :RTO002: 2 114.720497 0.000000 226135.408127 226250.128623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008753 :DIS : CHARGE DISTANCE ( 0.0016786 for atom 1 spin 1) 0.0012769 :BIG check (qbig,qrms,qtot) 0.560D-03 0.947D-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 7.37536 DISTAN 0.0001242 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003761 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9880 Expected 0.0339 Next 0.0269 All 0.9907 :INFO : Bounds 0.484D-01 0.200D+00 0.372D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 0.988 PRED 0.034 NEXT 0.027 :INFO : DMIXM and Projections 0.484D-01 0.269D-01 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.135D-03 ANGLE= 71.7 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.109D-02 ANGLE= 117.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.203 0.000 0.000 -49.203 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 -49.203 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 -49.203000000 partial forces ------- FeTe.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23686 *10**21 V / m**2 V20 TOT/SRF= -0.20513 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 0.11843 0.00000 0.00000 0.11843 0.00000 0.00000 0.00000 0.11843 0.00000 0.00000 0.11843 0.00000 0.00000 0.00000 -0.23686 0.00000 0.00000 -0.23686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.42286 *10**21 V / m**2 V20 TOT/SRF= -7.29441 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 4.21143 0.00000 0.00000 4.21143 0.00000 0.00000 0.00000 4.21143 0.00000 0.00000 4.21143 0.00000 0.00000 0.00000 -8.42286 0.00000 0.00000 -8.42286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.275 0.000 0.000 804.275 :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 0.4388236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388236E-03 :DEN : DENSITY INTEGRALS = -12809.125593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22187 -0.48847 -0.73340 v5,v5c,v5x 0.12962 0.64103 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70143 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267136 -3.5267136 -3.5194761 -3.5194761 -3.5184608 :EIG00006: -3.5168583 -2.2577659 -2.2577408 -2.2565299 -2.2564408 :EIG00011: -2.2562871 -2.2562871 -2.2560432 -2.2560432 -2.2549405 :EIG00016: -2.2548986 -0.4891697 -0.3861752 0.0061144 0.1531750 :EIG00021: 0.1884541 0.1884541 0.2063023 0.2770220 0.2770220 :EIG00026: 0.2866831 0.3182829 0.3729569 0.3903369 0.3903369 :EIG00031: 0.4166709 0.4577959 0.5917726 0.5917726 0.6902280 :EIG00036: 0.7937501 0.7969718 0.8609849 0.8609849 0.8679355 :EIG00041: 1.1336319 1.1476779 1.1560799 1.3370896 1.3370896 :EIG00046: 1.3714755 1.4053137 1.4335471 1.4335471 1.4611740 :EIG00051: 1.5466109 1.5466109 1.6408004 1.6982567 1.7050141 :EIG00056: 1.7050141 1.7078094 1.7302308 1.7628820 1.8656215 :EIG00061: 1.9274726 1.9274726 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156090 0.210953 2.00000000 :BAN00023: 23 0.181801 0.225330 2.00000000 :BAN00024: 24 0.209880 0.292235 2.00000000 :BAN00025: 25 0.240247 0.292235 2.00000000 :BAN00026: 26 0.240830 0.323660 2.00000000 :BAN00027: 27 0.266016 0.330234 2.00000000 :BAN00028: 28 0.274400 0.372966 1.96366539 :BAN00029: 29 0.315966 0.401233 1.88584084 :BAN00030: 30 0.316981 0.414378 1.81814889 :BAN00031: 31 0.347660 0.472077 0.21476009 :BAN00032: 32 0.348220 0.485360 0.11758479 :BAN00033: 33 0.421951 0.591773 0.00000000 :BAN00034: 34 0.422057 0.591773 0.00000000 :BAN00035: 35 0.678651 0.857566 0.00000000 :BAN00036: 36 0.679980 0.877384 0.00000000 :BAN00037: 37 0.699789 0.914871 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1938 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.290679 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6059 1.1512 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.544205 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045704583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418415339 Ry :2S 001: 2S -59.342891374 Ry :2PP001: 2P* -51.044998721 Ry :2P 001: 2P -50.127586299 Ry :3S 001: 3S -6.015058075 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.116 0.000 0.000 -853.116 :1S 002: 1S -2322.268282624 Ry :2S 002: 2S -355.324536342 Ry :2PP002: 2P* -332.849681808 Ry :2P 002: 2P -312.674742313 Ry :3S 002: 3S -70.068790730 Ry :3PP002: 3P* -60.830931573 Ry :3P 002: 3P -57.070623604 Ry :3DD002: 3D* -40.782490761 Ry :3D 002: 3D -39.996208319 Ry :4S 002: 4S -11.268200155 Ry :4PP002: 4P* -8.094438390 Ry :4P 002: 4P -7.381000705 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849614 0.000000 14883.085450 14888.935064 :RTO002: 2 114.720859 0.000000 226135.406929 226250.127788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009083 :DIS : CHARGE DISTANCE ( 0.0017216 for atom 1 spin 1) 0.0013149 :BIG check (qbig,qrms,qtot) 0.574D-03 0.973D-03 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 7.37549 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003851 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 1.0070 Expected 0.0269 Next 0.0248 All 1.0236 :INFO : Bounds 0.473D-01 0.200D+00 0.403D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 1.007 PRED 0.027 NEXT 0.025 :INFO : DMIXM and Projections 0.473D-01 0.248D-01 :DIRP : |BROYD|= 0.276D-04 |PRATT|= 0.134D-03 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.109D-02 ANGLE= 64.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.841 0.000 0.000 -48.841 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 -48.841 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 -48.841000000 partial forces ------- FeTe.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23707 *10**21 V / m**2 V20 TOT/SRF= -0.20531 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 0.11854 0.00000 0.00000 0.11854 0.00000 0.00000 0.00000 0.11854 0.00000 0.00000 0.11854 0.00000 0.00000 0.00000 -0.23707 0.00000 0.00000 -0.23707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.42369 *10**21 V / m**2 V20 TOT/SRF= -7.29513 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 4.21184 0.00000 0.00000 4.21184 0.00000 0.00000 0.00000 4.21184 0.00000 0.00000 4.21184 0.00000 0.00000 0.00000 -8.42369 0.00000 0.00000 -8.42369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.572 0.000 0.000 804.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388249E-03 :DEN : DENSITY INTEGRALS = -12809.125758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22187 -0.48847 -0.73340 v5,v5c,v5x 0.12962 0.64104 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70143 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267140 -3.5267140 -3.5194765 -3.5194765 -3.5184602 :EIG00006: -3.5168577 -2.2577661 -2.2577411 -2.2565301 -2.2564410 :EIG00011: -2.2562871 -2.2562871 -2.2560431 -2.2560431 -2.2549404 :EIG00016: -2.2548984 -0.4891703 -0.3861760 0.0061147 0.1531745 :EIG00021: 0.1884537 0.1884537 0.2063017 0.2770215 0.2770215 :EIG00026: 0.2866834 0.3182830 0.3729563 0.3903368 0.3903368 :EIG00031: 0.4166704 0.4577965 0.5917724 0.5917724 0.6902273 :EIG00036: 0.7937494 0.7969718 0.8609849 0.8609849 0.8679350 :EIG00041: 1.1336320 1.1476782 1.1560802 1.3370890 1.3370890 :EIG00046: 1.3714761 1.4053136 1.4335472 1.4335472 1.4611731 :EIG00051: 1.5466109 1.5466109 1.6408001 1.6982567 1.7050138 :EIG00056: 1.7050138 1.7078088 1.7302308 1.7628813 1.8656214 :EIG00061: 1.9274727 1.9274727 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156090 0.210953 2.00000000 :BAN00023: 23 0.181801 0.225329 2.00000000 :BAN00024: 24 0.209880 0.292234 2.00000000 :BAN00025: 25 0.240247 0.292234 2.00000000 :BAN00026: 26 0.240830 0.323661 2.00000000 :BAN00027: 27 0.266016 0.330234 2.00000000 :BAN00028: 28 0.274400 0.372966 1.96366455 :BAN00029: 29 0.315966 0.401232 1.88584481 :BAN00030: 30 0.316981 0.414378 1.81814875 :BAN00031: 31 0.347660 0.472077 0.21475758 :BAN00032: 32 0.348220 0.485360 0.11758431 :BAN00033: 33 0.421951 0.591772 0.00000000 :BAN00034: 34 0.422057 0.591772 0.00000000 :BAN00035: 35 0.678651 0.857566 0.00000000 :BAN00036: 36 0.679980 0.877384 0.00000000 :BAN00037: 37 0.699789 0.914870 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1938 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.290433 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6059 1.1512 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.543986 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045714968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418412853 Ry :2S 001: 2S -59.342890291 Ry :2PP001: 2P* -51.044997457 Ry :2P 001: 2P -50.127585051 Ry :3S 001: 3S -6.015058094 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.349 0.000 0.000 -853.349 :1S 002: 1S -2322.268278463 Ry :2S 002: 2S -355.324532929 Ry :2PP002: 2P* -332.849678226 Ry :2P 002: 2P -312.674738780 Ry :3S 002: 3S -70.068788876 Ry :3PP002: 3P* -60.830929654 Ry :3P 002: 3P -57.070621749 Ry :3DD002: 3D* -40.782488715 Ry :3D 002: 3D -39.996206296 Ry :4S 002: 4S -11.268199878 Ry :4PP002: 4P* -8.094438178 Ry :4P 002: 4P -7.381000551 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849616 0.000000 14883.085337 14888.934954 :RTO002: 2 114.720904 0.000000 226135.406883 226250.127787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009111 :DIS : CHARGE DISTANCE ( 0.0017231 for atom 1 spin 1) 0.0013171 :BIG check (qbig,qrms,qtot) 0.574D-03 0.975D-03 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 7.37549 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003846 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9995 Expected 0.0248 Next 0.0249 All 0.9986 :INFO : Bounds 0.474D-01 0.200D+00 0.401D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 0.999 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.474D-01 0.249D-01 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.137D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.109D-02 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.777 0.000 0.000 -48.777 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.777 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.777000000 partial forces ------- FeTe.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23740 *10**21 V / m**2 V20 TOT/SRF= -0.20560 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 0.11870 0.00000 0.00000 0.11870 0.00000 0.00000 0.00000 0.11870 0.00000 0.00000 0.11870 0.00000 0.00000 0.00000 -0.23740 0.00000 0.00000 -0.23740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.42467 *10**21 V / m**2 V20 TOT/SRF= -7.29598 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 4.21234 0.00000 0.00000 4.21234 0.00000 0.00000 0.00000 4.21234 0.00000 0.00000 4.21234 0.00000 0.00000 0.00000 -8.42467 0.00000 0.00000 -8.42467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.742 0.000 0.000 804.742 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388200E-03 :DEN : DENSITY INTEGRALS = -12809.125878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22187 -0.48847 -0.73340 v5,v5c,v5x 0.12962 0.64104 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70143 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267158 -3.5267158 -3.5194784 -3.5194784 -3.5184610 :EIG00006: -3.5168585 -2.2577659 -2.2577408 -2.2565298 -2.2564408 :EIG00011: -2.2562866 -2.2562866 -2.2560426 -2.2560426 -2.2549398 :EIG00016: -2.2548979 -0.4891706 -0.3861765 0.0061148 0.1531734 :EIG00021: 0.1884526 0.1884526 0.2063002 0.2770206 0.2770206 :EIG00026: 0.2866829 0.3182822 0.3729544 0.3903359 0.3903359 :EIG00031: 0.4166686 0.4577966 0.5917718 0.5917718 0.6902268 :EIG00036: 0.7937485 0.7969715 0.8609848 0.8609848 0.8679346 :EIG00041: 1.1336317 1.1476783 1.1560803 1.3370886 1.3370886 :EIG00046: 1.3714768 1.4053134 1.4335472 1.4335472 1.4611725 :EIG00051: 1.5466108 1.5466108 1.6407996 1.6982566 1.7050136 :EIG00056: 1.7050136 1.7078083 1.7302305 1.7628804 1.8656211 :EIG00061: 1.9274727 1.9274727 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156089 0.210953 2.00000000 :BAN00023: 23 0.181800 0.225328 2.00000000 :BAN00024: 24 0.209880 0.292233 2.00000000 :BAN00025: 25 0.240246 0.292233 2.00000000 :BAN00026: 26 0.240829 0.323660 2.00000000 :BAN00027: 27 0.266014 0.330234 2.00000000 :BAN00028: 28 0.274399 0.372964 1.96366267 :BAN00029: 29 0.315965 0.401232 1.88585247 :BAN00030: 30 0.316979 0.414377 1.81814871 :BAN00031: 31 0.347659 0.472076 0.21475370 :BAN00032: 32 0.348219 0.485359 0.11758244 :BAN00033: 33 0.421950 0.591772 0.00000000 :BAN00034: 34 0.422056 0.591772 0.00000000 :BAN00035: 35 0.678651 0.857566 0.00000000 :BAN00036: 36 0.679980 0.877384 0.00000000 :BAN00037: 37 0.699789 0.914870 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86677 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1938 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.290172 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6059 1.1512 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.543855 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045748190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418412206 Ry :2S 001: 2S -59.342891235 Ry :2PP001: 2P* -51.044998212 Ry :2P 001: 2P -50.127585823 Ry :3S 001: 3S -6.015059652 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.490 0.000 0.000 -853.490 :1S 002: 1S -2322.268274103 Ry :2S 002: 2S -355.324529306 Ry :2PP002: 2P* -332.849674439 Ry :2P 002: 2P -312.674735041 Ry :3S 002: 3S -70.068786727 Ry :3PP002: 3P* -60.830927443 Ry :3P 002: 3P -57.070619598 Ry :3DD002: 3D* -40.782486388 Ry :3D 002: 3D -39.996203990 Ry :4S 002: 4S -11.268199177 Ry :4PP002: 4P* -8.094437538 Ry :4P 002: 4P -7.380999965 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849619 0.000000 14883.085209 14888.934828 :RTO002: 2 114.720909 0.000000 226135.406904 226250.127813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009094 :DIS : CHARGE DISTANCE ( 0.0017159 for atom 1 spin 1) 0.0013126 :BIG check (qbig,qrms,qtot) 0.572D-03 0.971D-03 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 7.37547 DISTAN 0.0001228 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003821 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.9962 Expected 0.0249 Next 0.0242 All 0.9938 :INFO : Bounds 0.477D-01 0.200D+00 0.413D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 3.859 RED 0.996 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.477D-01 0.242D-01 :DIRP : |BROYD|= 0.548D-04 |PRATT|= 0.141D-03 ANGLE= 119.2 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.109D-02 ANGLE= 131.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.748 0.000 0.000 -48.748 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 -48.748 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 -48.748000000 partial forces ------- FeTe.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23606 *10**21 V / m**2 V20 TOT/SRF= -0.20444 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 0.11803 0.00000 0.00000 0.11803 0.00000 0.00000 0.00000 0.11803 0.00000 0.00000 0.11803 0.00000 0.00000 0.00000 -0.23606 0.00000 0.00000 -0.23606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.42442 *10**21 V / m**2 V20 TOT/SRF= -7.29576 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 4.21221 0.00000 0.00000 4.21221 0.00000 0.00000 0.00000 4.21221 0.00000 0.00000 4.21221 0.00000 0.00000 0.00000 -8.42442 0.00000 0.00000 -8.42442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.033 0.000 0.000 805.033 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446290E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388412E-03 :DEN : DENSITY INTEGRALS = -12809.125796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48847 -0.73339 v5,v5c,v5x 0.12962 0.64104 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70143 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267112 -3.5267112 -3.5194737 -3.5194737 -3.5184593 :EIG00006: -3.5168569 -2.2577677 -2.2577426 -2.2565317 -2.2564426 :EIG00011: -2.2562885 -2.2562885 -2.2560445 -2.2560445 -2.2549418 :EIG00016: -2.2548998 -0.4891716 -0.3861778 0.0061150 0.1531757 :EIG00021: 0.1884538 0.1884538 0.2063039 0.2770211 0.2770211 :EIG00026: 0.2866841 0.3182836 0.3729589 0.3903373 0.3903373 :EIG00031: 0.4166732 0.4577970 0.5917721 0.5917721 0.6902260 :EIG00036: 0.7937488 0.7969716 0.8609854 0.8609854 0.8679340 :EIG00041: 1.1336316 1.1476789 1.1560807 1.3370885 1.3370885 :EIG00046: 1.3714768 1.4053135 1.4335471 1.4335471 1.4611719 :EIG00051: 1.5466108 1.5466108 1.6407987 1.6982562 1.7050133 :EIG00056: 1.7050133 1.7078079 1.7302313 1.7628791 1.8656208 :EIG00061: 1.9274735 1.9274735 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156090 0.210954 2.00000000 :BAN00023: 23 0.181801 0.225328 2.00000000 :BAN00024: 24 0.209880 0.292234 2.00000000 :BAN00025: 25 0.240248 0.292234 2.00000000 :BAN00026: 26 0.240831 0.323661 2.00000000 :BAN00027: 27 0.266017 0.330235 2.00000000 :BAN00028: 28 0.274401 0.372968 1.96366704 :BAN00029: 29 0.315967 0.401233 1.88583190 :BAN00030: 30 0.316982 0.414378 1.81814923 :BAN00031: 31 0.347661 0.472077 0.21476485 :BAN00032: 32 0.348222 0.485360 0.11758698 :BAN00033: 33 0.421952 0.591772 0.00000000 :BAN00034: 34 0.422059 0.591772 0.00000000 :BAN00035: 35 0.678651 0.857566 0.00000000 :BAN00036: 36 0.679980 0.877384 0.00000000 :BAN00037: 37 0.699790 0.914870 0.00000000 Energy to separate low and high energystates: -0.04388 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1937 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.290924 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6060 1.1512 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.543672 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045709642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418408674 Ry :2S 001: 2S -59.342886752 Ry :2PP001: 2P* -51.044993815 Ry :2P 001: 2P -50.127581419 Ry :3S 001: 3S -6.015055813 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.707 0.000 0.000 -853.707 :1S 002: 1S -2322.268278436 Ry :2S 002: 2S -355.324533080 Ry :2PP002: 2P* -332.849678324 Ry :2P 002: 2P -312.674738893 Ry :3S 002: 3S -70.068789577 Ry :3PP002: 3P* -60.830930332 Ry :3P 002: 3P -57.070622449 Ry :3DD002: 3D* -40.782489345 Ry :3D 002: 3D -39.996206934 Ry :4S 002: 4S -11.268201214 Ry :4PP002: 4P* -8.094439544 Ry :4P 002: 4P -7.381001943 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849612 0.000000 14883.085179 14888.934791 :RTO002: 2 114.720998 0.000000 226135.406993 226250.127991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009205 :DIS : CHARGE DISTANCE ( 0.0017397 for atom 1 spin 1) 0.0013301 :BIG check (qbig,qrms,qtot) 0.580D-03 0.984D-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 7.37546 DISTAN 0.0001245 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003874 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 1.0139 Expected 0.0242 Next 0.0241 All 1.0138 :INFO : Bounds 0.470D-01 0.200D+00 0.414D+01 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 3.949 RED 1.014 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.470D-01 0.241D-01 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.144D-03 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.634D-04 |PRATT|= 0.109D-02 ANGLE= 133.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044609 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.674 0.000 0.000 -48.674 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.674 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.674000000 partial forces ------- FeTe.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23575 *10**21 V / m**2 V20 TOT/SRF= -0.20416 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 0.11787 0.00000 0.00000 0.11787 0.00000 0.00000 0.00000 0.11787 0.00000 0.00000 0.11787 0.00000 0.00000 0.00000 -0.23575 0.00000 0.00000 -0.23575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10657E+00 :EFG002: EFG = -8.42427 *10**21 V / m**2 V20 TOT/SRF= -7.29564 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 4.21214 0.00000 0.00000 4.21214 0.00000 0.00000 0.00000 4.21214 0.00000 0.00000 4.21214 0.00000 0.00000 0.00000 -8.42427 0.00000 0.00000 -8.42427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.114 0.000 0.000 805.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388466E-03 :DEN : DENSITY INTEGRALS = -12809.125801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22186 -0.48847 -0.73339 v5,v5c,v5x 0.12962 0.64104 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70143 v5,v5c,v5x 0.01087 0.71229 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267097 -3.5267097 -3.5194722 -3.5194722 -3.5184585 :EIG00006: -3.5168560 -2.2577682 -2.2577431 -2.2565321 -2.2564431 :EIG00011: -2.2562890 -2.2562890 -2.2560450 -2.2560450 -2.2549423 :EIG00016: -2.2549004 -0.4891719 -0.3861781 0.0061151 0.1531764 :EIG00021: 0.1884543 0.1884543 0.2063050 0.2770214 0.2770214 :EIG00026: 0.2866847 0.3182842 0.3729603 0.3903379 0.3903379 :EIG00031: 0.4166746 0.4577971 0.5917722 0.5917722 0.6902258 :EIG00036: 0.7937489 0.7969717 0.8609855 0.8609855 0.8679339 :EIG00041: 1.1336316 1.1476791 1.1560808 1.3370885 1.3370885 :EIG00046: 1.3714767 1.4053136 1.4335471 1.4335471 1.4611718 :EIG00051: 1.5466109 1.5466109 1.6407985 1.6982561 1.7050133 :EIG00056: 1.7050133 1.7078078 1.7302315 1.7628787 1.8656207 :EIG00061: 1.9274738 1.9274738 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156090 0.210954 2.00000000 :BAN00023: 23 0.181801 0.225328 2.00000000 :BAN00024: 24 0.209880 0.292235 2.00000000 :BAN00025: 25 0.240249 0.292235 2.00000000 :BAN00026: 26 0.240832 0.323662 2.00000000 :BAN00027: 27 0.266018 0.330235 2.00000000 :BAN00028: 28 0.274402 0.372970 1.96366838 :BAN00029: 29 0.315968 0.401233 1.88582633 :BAN00030: 30 0.316983 0.414378 1.81814920 :BAN00031: 31 0.347662 0.472078 0.21476768 :BAN00032: 32 0.348223 0.485360 0.11758842 :BAN00033: 33 0.421953 0.591772 0.00000000 :BAN00034: 34 0.422059 0.591772 0.00000000 :BAN00035: 35 0.678651 0.857566 0.00000000 :BAN00036: 36 0.679980 0.877384 0.00000000 :BAN00037: 37 0.699790 0.914870 0.00000000 Energy to separate low and high energystates: -0.04388 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3551 1.1937 1.2993 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2004 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.291083 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7571 9.9765 0.0152 0.6060 1.1512 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: 1.1506 -0.3970 0.0145 -0.4422 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: 0.1263 0.1500 1.7426 0.1778 0.0543 0.2614 0.0150 0.2937 :VZZ002: EFG INSIDE SPHERE 2 = -8.543619 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.045692593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418407461 Ry :2S 001: 2S -59.342885207 Ry :2PP001: 2P* -51.044992301 Ry :2P 001: 2P -50.127579903 Ry :3S 001: 3S -6.015054479 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.768 0.000 0.000 -853.768 :1S 002: 1S -2322.268279249 Ry :2S 002: 2S -355.324533804 Ry :2PP002: 2P* -332.849679064 Ry :2P 002: 2P -312.674739628 Ry :3S 002: 3S -70.068790180 Ry :3PP002: 3P* -60.830930940 Ry :3P 002: 3P -57.070623053 Ry :3DD002: 3D* -40.782489961 Ry :3D 002: 3D -39.996207549 Ry :4S 002: 4S -11.268201727 Ry :4PP002: 4P* -8.094440054 Ry :4P 002: 4P -7.381002451 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849610 0.000000 14883.085167 14888.934777 :RTO002: 2 114.721024 0.000000 226135.407000 226250.128024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4007931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2708362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0258850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044609 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009242 :DIS : CHARGE DISTANCE ( 0.0017479 for atom 1 spin 1) 0.0013361 :BIG check (qbig,qrms,qtot) 0.583D-03 0.989D-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 7.37546 DISTAN 0.0001250 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003892 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 1.0046 Expected 0.0241 Next 0.0152 All 1.0046 :INFO : Bounds 0.468D-01 0.200D+00 0.657D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.046 RED 1.005 PRED 0.024 NEXT 0.015 :INFO : DMIXM and Projections 0.468D-01 0.152D-01 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.147D-03 ANGLE= 43.1 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.109D-02 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4044875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.654 0.000 0.000 -48.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.654000000 partial forces ------- FeTe.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23815 *10**21 V / m**2 V20 TOT/SRF= -0.20624 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 0.11907 0.00000 0.00000 0.11907 0.00000 0.00000 0.00000 0.11907 0.00000 0.00000 0.11907 0.00000 0.00000 0.00000 -0.23815 0.00000 0.00000 -0.23815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.43114 *10**21 V / m**2 V20 TOT/SRF= -7.30159 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 4.21557 0.00000 0.00000 4.21557 0.00000 0.00000 0.00000 4.21557 0.00000 0.00000 4.21557 0.00000 0.00000 0.00000 -8.43114 0.00000 0.00000 -8.43114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.839 0.000 0.000 805.839 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388321E-03 :DEN : DENSITY INTEGRALS = -12809.125224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48849 0.64106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48849 -0.73341 v5,v5c,v5x 0.12964 0.64106 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70143 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267429 -3.5267429 -3.5195055 -3.5195055 -3.5184859 :EIG00006: -3.5168835 -2.2577613 -2.2577362 -2.2565250 -2.2564359 :EIG00011: -2.2562804 -2.2562804 -2.2560364 -2.2560364 -2.2549330 :EIG00016: -2.2548910 -0.4891700 -0.3861755 0.0061144 0.1531584 :EIG00021: 0.1884359 0.1884359 0.2062766 0.2770099 0.2770099 :EIG00026: 0.2866675 0.3182628 0.3729292 0.3903218 0.3903218 :EIG00031: 0.4166424 0.4578020 0.5917672 0.5917672 0.6902245 :EIG00036: 0.7937428 0.7969680 0.8609824 0.8609824 0.8679322 :EIG00041: 1.1336323 1.1476793 1.1560813 1.3370834 1.3370834 :EIG00046: 1.3714835 1.4053150 1.4335504 1.4335504 1.4611690 :EIG00051: 1.5466121 1.5466121 1.6408072 1.6982595 1.7050146 :EIG00056: 1.7050146 1.7078040 1.7302278 1.7628843 1.8656224 :EIG00061: 1.9274693 1.9274693 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156086 0.210949 2.00000000 :BAN00023: 23 0.181792 0.225324 2.00000000 :BAN00024: 24 0.209876 0.292218 2.00000000 :BAN00025: 25 0.240226 0.292218 2.00000000 :BAN00026: 26 0.240809 0.323639 2.00000000 :BAN00027: 27 0.265994 0.330224 2.00000000 :BAN00028: 28 0.274380 0.372938 1.96363490 :BAN00029: 29 0.315942 0.401219 1.88592612 :BAN00030: 30 0.316956 0.414365 1.81816413 :BAN00031: 31 0.347634 0.472067 0.21471867 :BAN00032: 32 0.348194 0.485352 0.11755618 :BAN00033: 33 0.421932 0.591767 0.00000000 :BAN00034: 34 0.422039 0.591767 0.00000000 :BAN00035: 35 0.678648 0.857567 0.00000000 :BAN00036: 36 0.679976 0.877384 0.00000000 :BAN00037: 37 0.699785 0.914865 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86675 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2602 0.0328 2.1655 4.3538 0.0000 1.3551 1.1938 1.2994 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4572 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: 0.3700 0.1294 0.4573 0.1826 6.2006 0.3028 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.290124 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7570 9.9765 0.0152 0.6059 1.1511 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: 1.1506 -0.3970 0.0145 -0.4422 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 0.1500 1.7425 0.1778 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.543951 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.046272267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418421542 Ry :2S 001: 2S -59.342911812 Ry :2PP001: 2P* -51.045017352 Ry :2P 001: 2P -50.127605090 Ry :3S 001: 3S -6.015086586 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.304 0.000 0.000 -854.304 :1S 002: 1S -2322.268271984 Ry :2S 002: 2S -355.324526647 Ry :2PP002: 2P* -332.849671927 Ry :2P 002: 2P -312.674732487 Ry :3S 002: 3S -70.068782467 Ry :3PP002: 3P* -60.830923248 Ry :3P 002: 3P -57.070615341 Ry :3DD002: 3D* -40.782482337 Ry :3D 002: 3D -39.996199916 Ry :4S 002: 4S -11.268193562 Ry :4PP002: 4P* -8.094431872 Ry :4P 002: 4P -7.380994251 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849733 0.000000 14883.085319 14888.935052 :RTO002: 2 114.720877 0.000000 226135.407130 226250.128006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4005863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2710291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4044875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008335 :DIS : CHARGE DISTANCE ( 0.0015608 for atom 1 spin 1) 0.0011971 :BIG check (qbig,qrms,qtot) 0.520D-03 0.885D-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 7.37564 DISTAN 0.0001097 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0003478 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.8856 Expected 0.0152 Next 0.0971 All 0.8930 :INFO : Bounds 0.524D-01 0.200D+00 0.103D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 5.426 RED 0.886 PRED 0.015 NEXT 0.097 :INFO : DMIXM and Projections 0.524D-01 0.971D-01 :DIRP : |BROYD|= 0.300D-02 |PRATT|= 0.194D-03 ANGLE= 42.3 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.110D-02 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.269798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.465 0.000 0.000 -48.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.465000000 partial forces ------- FeTe.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25775 *10**21 V / m**2 V20 TOT/SRF= -0.22322 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 0.12887 0.00000 0.00000 0.12887 0.00000 0.00000 0.00000 0.12887 0.00000 0.00000 0.12887 0.00000 0.00000 0.00000 -0.25775 0.00000 0.00000 -0.25775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.48681 *10**21 V / m**2 V20 TOT/SRF= -7.34979 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 4.24340 0.00000 0.00000 4.24340 0.00000 0.00000 0.00000 4.24340 0.00000 0.00000 4.24340 0.00000 0.00000 0.00000 -8.48681 0.00000 0.00000 -8.48681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.393 0.000 0.000 810.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386735E-03 :DEN : DENSITY INTEGRALS = -12809.121068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48863 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22213 -0.48863 -0.73350 v5,v5c,v5x 0.12977 0.64124 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70147 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270197 -3.5270197 -3.5197841 -3.5197841 -3.5187142 :EIG00006: -3.5171122 -2.2576962 -2.2576711 -2.2564584 -2.2563693 :EIG00011: -2.2562027 -2.2562027 -2.2559587 -2.2559587 -2.2548500 :EIG00016: -2.2548080 -0.4891520 -0.3861504 0.0061055 0.1530063 :EIG00021: 0.1882836 0.1882836 0.2060388 0.2769150 0.2769150 :EIG00026: 0.2865233 0.3180850 0.3726694 0.3901882 0.3901882 :EIG00031: 0.4163726 0.4578368 0.5917262 0.5917262 0.6902136 :EIG00036: 0.7936890 0.7969374 0.8609540 0.8609540 0.8679206 :EIG00041: 1.1336325 1.1476792 1.1560850 1.3370403 1.3370403 :EIG00046: 1.3715411 1.4053277 1.4335794 1.4335794 1.4611489 :EIG00051: 1.5466191 1.5466191 1.6408655 1.6982863 1.7050243 :EIG00056: 1.7050243 1.7077725 1.7301966 1.7629173 1.8656313 :EIG00061: 1.9274342 1.9274342 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156049 0.210898 2.00000000 :BAN00023: 23 0.181722 0.225293 2.00000000 :BAN00024: 24 0.209834 0.292079 2.00000000 :BAN00025: 25 0.240036 0.292079 2.00000000 :BAN00026: 26 0.240622 0.323444 2.00000000 :BAN00027: 27 0.265796 0.330124 2.00000000 :BAN00028: 28 0.274194 0.372679 1.96335893 :BAN00029: 29 0.315725 0.401099 1.88676539 :BAN00030: 30 0.316727 0.414253 1.81828284 :BAN00031: 31 0.347398 0.471980 0.21430445 :BAN00032: 32 0.347959 0.485281 0.11728839 :BAN00033: 33 0.421757 0.591726 0.00000000 :BAN00034: 34 0.421865 0.591726 0.00000000 :BAN00035: 35 0.678611 0.857568 0.00000000 :BAN00036: 36 0.679942 0.877381 0.00000000 :BAN00037: 37 0.699735 0.914823 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86654 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :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: 0.4500 6.5193 6.2617 0.0328 2.1655 4.3538 0.0000 1.3552 1.1942 1.2996 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1293 0.4572 0.1825 6.2021 0.3026 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.281843 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: 1.2769 1.7563 9.9765 0.0152 0.6057 1.1506 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 -2.2561 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 0.1499 1.7418 0.1777 0.0543 0.2612 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.547922 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050985499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5239066078 = 26.1226124339 sum_i Sigma_oo(i)*n(i)/2= 81.5927217018 *n/2= 81.6091057189 :EORB -0.747510547398 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418544803 Ry :2S 001: 2S -59.343134535 Ry :2PP001: 2P* -51.045227753 Ry :2P 001: 2P -50.127816576 Ry :3S 001: 3S -6.015353913 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.720 0.000 0.000 -857.720 :1S 002: 1S -2322.268201810 Ry :2S 002: 2S -355.324457989 Ry :2PP002: 2P* -332.849603297 Ry :2P 002: 2P -312.674663863 Ry :3S 002: 3S -70.068710153 Ry :3PP002: 3P* -60.830851073 Ry :3P 002: 3P -57.070543032 Ry :3DD002: 3D* -40.782410665 Ry :3D 002: 3D -39.996128190 Ry :4S 002: 4S -11.268118545 Ry :4PP002: 4P* -8.094356811 Ry :4P 002: 4P -7.380919133 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850774 0.000000 14883.085668 14888.936442 :RTO002: 2 114.719128 0.000000 226135.409030 226250.128158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000624 :DIS : CHARGE DISTANCE ( 0.0000624 for atom 2 spin 1) 0.0000487 :BIG check (qbig,qrms,qtot) 0.208D-04 0.358D-04 0.487D-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 7.37678 DISTAN 0.0000328 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000261 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.2178 Expected 0.0971 Next 0.9954 All 0.0874 :INFO : Bounds 0.105D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.732 RED 0.218 PRED 0.097 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.692D-04 |PRATT|= 0.970D-04 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.183D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.327 0.000 0.000 -47.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.327000000 partial forces ------- FeTe.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25949 *10**21 V / m**2 V20 TOT/SRF= -0.22472 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 0.12974 0.00000 0.00000 0.12974 0.00000 0.00000 0.00000 0.12974 0.00000 0.00000 0.12974 0.00000 0.00000 0.00000 -0.25949 0.00000 0.00000 -0.25949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.48839 *10**21 V / m**2 V20 TOT/SRF= -7.35117 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 4.24420 0.00000 0.00000 4.24420 0.00000 0.00000 0.00000 4.24420 0.00000 0.00000 4.24420 0.00000 0.00000 0.00000 -8.48839 0.00000 0.00000 -8.48839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.896 0.000 0.000 809.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387019E-03 :DEN : DENSITY INTEGRALS = -12809.121709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48863 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22213 -0.48863 -0.73350 v5,v5c,v5x 0.12977 0.64124 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70147 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270211 -3.5270211 -3.5197854 -3.5197854 -3.5187065 :EIG00006: -3.5171045 -2.2576927 -2.2576676 -2.2564550 -2.2563658 :EIG00011: -2.2561993 -2.2561993 -2.2559553 -2.2559553 -2.2548467 :EIG00016: -2.2548048 -0.4891506 -0.3861485 0.0061052 0.1530055 :EIG00021: 0.1882869 0.1882869 0.2060372 0.2769175 0.2769175 :EIG00026: 0.2865274 0.3180903 0.3726675 0.3901906 0.3901906 :EIG00031: 0.4163702 0.4578356 0.5917279 0.5917279 0.6902151 :EIG00036: 0.7936892 0.7969394 0.8609533 0.8609533 0.8679235 :EIG00041: 1.1336328 1.1476787 1.1560848 1.3370417 1.3370417 :EIG00046: 1.3715406 1.4053277 1.4335794 1.4335794 1.4611512 :EIG00051: 1.5466187 1.5466187 1.6408641 1.6982867 1.7050247 :EIG00056: 1.7050247 1.7077747 1.7301963 1.7629169 1.8656315 :EIG00061: 1.9274347 1.9274347 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156048 0.210898 2.00000000 :BAN00023: 23 0.181724 0.225295 2.00000000 :BAN00024: 24 0.209834 0.292082 2.00000000 :BAN00025: 25 0.240037 0.292082 2.00000000 :BAN00026: 26 0.240624 0.323449 2.00000000 :BAN00027: 27 0.265797 0.330126 2.00000000 :BAN00028: 28 0.274197 0.372677 1.96335672 :BAN00029: 29 0.315727 0.401101 1.88679768 :BAN00030: 30 0.316728 0.414256 1.81827677 :BAN00031: 31 0.347402 0.471981 0.21428211 :BAN00032: 32 0.347963 0.485282 0.11728672 :BAN00033: 33 0.421758 0.591728 0.00000000 :BAN00034: 34 0.421866 0.591728 0.00000000 :BAN00035: 35 0.678612 0.857568 0.00000000 :BAN00036: 36 0.679943 0.877381 0.00000000 :BAN00037: 37 0.699734 0.914824 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86654 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2627 0.0328 2.1654 4.3536 0.0000 1.3503 1.1967 1.3006 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2031 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.098044 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6053 1.1508 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 -2.2561 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 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.385007 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050661869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418543844 Ry :2S 001: 2S -59.343132857 Ry :2PP001: 2P* -51.045226148 Ry :2P 001: 2P -50.127814964 Ry :3S 001: 3S -6.015352280 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.348 0.000 0.000 -857.348 :1S 002: 1S -2322.268192398 Ry :2S 002: 2S -355.324449492 Ry :2PP002: 2P* -332.849594598 Ry :2P 002: 2P -312.674655224 Ry :3S 002: 3S -70.068703635 Ry :3PP002: 3P* -60.830844470 Ry :3P 002: 3P -57.070536517 Ry :3DD002: 3D* -40.782403896 Ry :3D 002: 3D -39.996121451 Ry :4S 002: 4S -11.268114466 Ry :4PP002: 4P* -8.094352864 Ry :4P 002: 4P -7.380915296 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850451 0.000000 14883.085580 14888.936031 :RTO002: 2 114.720359 0.000000 226135.408459 226250.128819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002162 :DIS : CHARGE DISTANCE ( 0.0008869 for atom 1 spin 1) 0.0005516 :BIG check (qbig,qrms,qtot) 0.296D-03 0.456D-03 0.552D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37676 DISTAN 0.0001219 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002882 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 8.2360 Expected 0.9954 Next 0.1004 All 9.5971 :INFO : Bounds 0.502D-01 0.200D+00 0.996D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.677 RED 8.236 PRED 0.995 NEXT 0.100 :INFO : DMIXM and Projections 0.502D-01 0.100D+00 :DIRP : |BROYD|= 0.808D-04 |PRATT|= 0.178D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.422D-03 |PRATT|= 0.876D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259002 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE324:324. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25749 *10**21 V / m**2 V20 TOT/SRF= -0.22300 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 0.12875 0.00000 0.00000 0.12875 0.00000 0.00000 0.00000 0.12875 0.00000 0.00000 0.12875 0.00000 0.00000 0.00000 -0.25749 0.00000 0.00000 -0.25749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.48553 *10**21 V / m**2 V20 TOT/SRF= -7.34869 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 4.24277 0.00000 0.00000 4.24277 0.00000 0.00000 0.00000 4.24277 0.00000 0.00000 4.24277 0.00000 0.00000 0.00000 -8.48553 0.00000 0.00000 -8.48553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.818 0.000 0.000 809.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386911E-03 :DEN : DENSITY INTEGRALS = -12809.121421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48863 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22212 -0.48863 -0.73349 v5,v5c,v5x 0.12976 0.64123 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70147 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270131 -3.5270131 -3.5197774 -3.5197774 -3.5187066 :EIG00006: -3.5171046 -2.2576955 -2.2576704 -2.2564578 -2.2563687 :EIG00011: -2.2562026 -2.2562026 -2.2559586 -2.2559586 -2.2548502 :EIG00016: -2.2548082 -0.4891514 -0.3861496 0.0061053 0.1530102 :EIG00021: 0.1882888 0.1882888 0.2060446 0.2769185 0.2769185 :EIG00026: 0.2865278 0.3180910 0.3726756 0.3901924 0.3901924 :EIG00031: 0.4163788 0.4578348 0.5917279 0.5917279 0.6902149 :EIG00036: 0.7936907 0.7969388 0.8609544 0.8609544 0.8679223 :EIG00041: 1.1336322 1.1476787 1.1560845 1.3370424 1.3370424 :EIG00046: 1.3715393 1.4053275 1.4335787 1.4335787 1.4611511 :EIG00051: 1.5466185 1.5466185 1.6408625 1.6982855 1.7050242 :EIG00056: 1.7050242 1.7077745 1.7301973 1.7629158 1.8656309 :EIG00061: 1.9274353 1.9274353 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156049 0.210899 2.00000000 :BAN00023: 23 0.181725 0.225295 2.00000000 :BAN00024: 24 0.209835 0.292084 2.00000000 :BAN00025: 25 0.240041 0.292084 2.00000000 :BAN00026: 26 0.240628 0.323451 2.00000000 :BAN00027: 27 0.265801 0.330126 2.00000000 :BAN00028: 28 0.274200 0.372685 1.96336587 :BAN00029: 29 0.315731 0.401103 1.88675179 :BAN00030: 30 0.316734 0.414257 1.81827782 :BAN00031: 31 0.347405 0.471982 0.21430971 :BAN00032: 32 0.347966 0.485283 0.11729481 :BAN00033: 33 0.421761 0.591728 0.00000000 :BAN00034: 34 0.421869 0.591728 0.00000000 :BAN00035: 35 0.678612 0.857568 0.00000000 :BAN00036: 36 0.679943 0.877381 0.00000000 :BAN00037: 37 0.699736 0.914825 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86655 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2627 0.0328 2.1654 4.3536 0.0000 1.3503 1.1966 1.3006 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2031 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.100150 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6053 1.1508 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 -2.2561 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 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.385015 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050606346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418543517 Ry :2S 001: 2S -59.343129456 Ry :2PP001: 2P* -51.045223145 Ry :2P 001: 2P -50.127811926 Ry :3S 001: 3S -6.015346849 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.289 0.000 0.000 -857.289 :1S 002: 1S -2322.268200448 Ry :2S 002: 2S -355.324456688 Ry :2PP002: 2P* -332.849601974 Ry :2P 002: 2P -312.674662546 Ry :3S 002: 3S -70.068709169 Ry :3PP002: 3P* -60.830850075 Ry :3P 002: 3P -57.070542049 Ry :3DD002: 3D* -40.782409634 Ry :3D 002: 3D -39.996127164 Ry :4S 002: 4S -11.268118102 Ry :4PP002: 4P* -8.094356409 Ry :4P 002: 4P -7.380918763 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850431 0.000000 14883.085620 14888.936051 :RTO002: 2 114.720438 0.000000 226135.408792 226250.129230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002007 :DIS : CHARGE DISTANCE ( 0.0008537 for atom 1 spin 1) 0.0005272 :BIG check (qbig,qrms,qtot) 0.285D-03 0.438D-03 0.527D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001190 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002798 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9736 Expected 0.1004 Next 0.0798 All 0.9711 :INFO : Bounds 0.517D-01 0.200D+00 0.125D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.621 RED 0.974 PRED 0.100 NEXT 0.080 :INFO : DMIXM and Projections 0.517D-01 0.798D-01 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.177D-03 ANGLE= 145.4 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.876D-03 ANGLE= 135.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258994 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE325:325. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27119 *10**21 V / m**2 V20 TOT/SRF= -0.23486 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 0.13560 0.00000 0.00000 0.13560 0.00000 0.00000 0.00000 0.13560 0.00000 0.00000 0.13560 0.00000 0.00000 0.00000 -0.27119 0.00000 0.00000 -0.27119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.50230 *10**21 V / m**2 V20 TOT/SRF= -7.36321 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 4.25115 0.00000 0.00000 4.25115 0.00000 0.00000 0.00000 4.25115 0.00000 0.00000 4.25115 0.00000 0.00000 0.00000 -8.50230 0.00000 0.00000 -8.50230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.954 0.000 0.000 809.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387834E-03 :DEN : DENSITY INTEGRALS = -12809.123809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22216 -0.48866 -0.73350 v5,v5c,v5x 0.12977 0.64124 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70148 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270476 -3.5270476 -3.5198121 -3.5198121 -3.5186822 :EIG00006: -3.5170802 -2.2576816 -2.2576565 -2.2564437 -2.2563545 :EIG00011: -2.2561862 -2.2561862 -2.2559422 -2.2559422 -2.2548332 :EIG00016: -2.2547913 -0.4891473 -0.3861442 0.0061049 0.1529886 :EIG00021: 0.1882892 0.1882892 0.2060108 0.2769196 0.2769196 :EIG00026: 0.2865395 0.3181041 0.3726382 0.3901920 0.3901920 :EIG00031: 0.4163390 0.4578375 0.5917313 0.5917313 0.6902172 :EIG00036: 0.7936837 0.7969463 0.8609488 0.8609488 0.8679326 :EIG00041: 1.1336371 1.1476789 1.1560863 1.3370419 1.3370419 :EIG00046: 1.3715438 1.4053280 1.4335813 1.4335813 1.4611538 :EIG00051: 1.5466190 1.5466190 1.6408688 1.6982921 1.7050269 :EIG00056: 1.7050269 1.7077791 1.7301922 1.7629206 1.8656346 :EIG00061: 1.9274336 1.9274336 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156045 0.210896 2.00000000 :BAN00023: 23 0.181727 0.225295 2.00000000 :BAN00024: 24 0.209836 0.292084 2.00000000 :BAN00025: 25 0.240032 0.292084 2.00000000 :BAN00026: 26 0.240620 0.323459 2.00000000 :BAN00027: 27 0.265784 0.330133 2.00000000 :BAN00028: 28 0.274195 0.372647 1.96332223 :BAN00029: 29 0.315723 0.401102 1.88702891 :BAN00030: 30 0.316716 0.414257 1.81825640 :BAN00031: 31 0.347403 0.471981 0.21413392 :BAN00032: 32 0.347965 0.485284 0.11725854 :BAN00033: 33 0.421755 0.591731 0.00000000 :BAN00034: 34 0.421864 0.591731 0.00000000 :BAN00035: 35 0.678614 0.857570 0.00000000 :BAN00036: 36 0.679945 0.877383 0.00000000 :BAN00037: 37 0.699729 0.914825 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86653 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2628 0.0328 2.1654 4.3536 0.0000 1.3502 1.1968 1.3007 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2032 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.084340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6053 1.1507 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 -2.1052 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: 0.1265 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.384526 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050598106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418536813 Ry :2S 001: 2S -59.343135527 Ry :2PP001: 2P* -51.045227529 Ry :2P 001: 2P -50.127816458 Ry :3S 001: 3S -6.015362357 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.395 0.000 0.000 -857.395 :1S 002: 1S -2322.268148432 Ry :2S 002: 2S -355.324410850 Ry :2PP002: 2P* -332.849554795 Ry :2P 002: 2P -312.674615764 Ry :3S 002: 3S -70.068675991 Ry :3PP002: 3P* -60.830816357 Ry :3P 002: 3P -57.070508878 Ry :3DD002: 3D* -40.782374878 Ry :3D 002: 3D -39.996092600 Ry :4S 002: 4S -11.268099127 Ry :4PP002: 4P* -8.094338099 Ry :4P 002: 4P -7.380901024 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850473 0.000000 14883.085322 14888.935795 :RTO002: 2 114.720048 0.000000 226135.406104 226250.126152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002418 :DIS : CHARGE DISTANCE ( 0.0009663 for atom 1 spin 1) 0.0006040 :BIG check (qbig,qrms,qtot) 0.322D-03 0.498D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37690 DISTAN 0.0001327 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003177 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.1255 Expected 0.0798 Next 0.0695 All 1.1348 :INFO : Bounds 0.456D-01 0.200D+00 0.144D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.565 RED 1.125 PRED 0.080 NEXT 0.070 :INFO : DMIXM and Projections 0.456D-01 0.695D-01 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.172D-03 ANGLE= 152.9 DEGREES :DIRB : |BROYD|= 0.144D-03 |PRATT|= 0.876D-03 ANGLE= 151.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.441 0.000 0.000 -47.441 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 -47.441 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 -47.441000000 partial forces ------- FeTe.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27231 *10**21 V / m**2 V20 TOT/SRF= -0.23583 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 0.13616 0.00000 0.00000 0.13616 0.00000 0.00000 0.00000 0.13616 0.00000 0.00000 0.13616 0.00000 0.00000 0.00000 -0.27231 0.00000 0.00000 -0.27231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.50402 *10**21 V / m**2 V20 TOT/SRF= -7.36470 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 4.25201 0.00000 0.00000 4.25201 0.00000 0.00000 0.00000 4.25201 0.00000 0.00000 4.25201 0.00000 0.00000 0.00000 -8.50402 0.00000 0.00000 -8.50402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.128 0.000 0.000 810.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387826E-03 :DEN : DENSITY INTEGRALS = -12809.123695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22216 -0.48866 -0.73350 v5,v5c,v5x 0.12977 0.64124 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70148 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270510 -3.5270510 -3.5198155 -3.5198155 -3.5186805 :EIG00006: -3.5170785 -2.2576824 -2.2576573 -2.2564445 -2.2563554 :EIG00011: -2.2561867 -2.2561867 -2.2559427 -2.2559427 -2.2548335 :EIG00016: -2.2547916 -0.4891476 -0.3861446 0.0061050 0.1529864 :EIG00021: 0.1882887 0.1882887 0.2060076 0.2769191 0.2769191 :EIG00026: 0.2865402 0.3181048 0.3726345 0.3901916 0.3901916 :EIG00031: 0.4163353 0.4578378 0.5917310 0.5917310 0.6902168 :EIG00036: 0.7936825 0.7969467 0.8609484 0.8609484 0.8679330 :EIG00041: 1.1336373 1.1476790 1.1560865 1.3370415 1.3370415 :EIG00046: 1.3715441 1.4053278 1.4335813 1.4335813 1.4611534 :EIG00051: 1.5466189 1.5466189 1.6408694 1.6982925 1.7050269 :EIG00056: 1.7050269 1.7077789 1.7301916 1.7629208 1.8656347 :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 0.156044 0.210895 2.00000000 :BAN00023: 23 0.181727 0.225294 2.00000000 :BAN00024: 24 0.209836 0.292083 2.00000000 :BAN00025: 25 0.240031 0.292083 2.00000000 :BAN00026: 26 0.240619 0.323460 2.00000000 :BAN00027: 27 0.265782 0.330134 2.00000000 :BAN00028: 28 0.274195 0.372644 1.96331815 :BAN00029: 29 0.315721 0.401102 1.88705418 :BAN00030: 30 0.316714 0.414256 1.81825421 :BAN00031: 31 0.347403 0.471981 0.21411832 :BAN00032: 32 0.347964 0.485283 0.11725514 :BAN00033: 33 0.421755 0.591731 0.00000000 :BAN00034: 34 0.421863 0.591731 0.00000000 :BAN00035: 35 0.678614 0.857570 0.00000000 :BAN00036: 36 0.679945 0.877383 0.00000000 :BAN00037: 37 0.699728 0.914824 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86652 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2628 0.0328 2.1654 4.3536 0.0000 1.3502 1.1968 1.3007 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 -3.4858 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2032 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.082962 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6052 1.1507 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 -2.1052 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: 0.1265 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.384345 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050653452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418538469 Ry :2S 001: 2S -59.343137839 Ry :2PP001: 2P* -51.045229774 Ry :2P 001: 2P -50.127818708 Ry :3S 001: 3S -6.015364171 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.526 0.000 0.000 -857.526 :1S 002: 1S -2322.268147976 Ry :2S 002: 2S -355.324410604 Ry :2PP002: 2P* -332.849554500 Ry :2P 002: 2P -312.674615483 Ry :3S 002: 3S -70.068676204 Ry :3PP002: 3P* -60.830816550 Ry :3P 002: 3P -57.070509089 Ry :3DD002: 3D* -40.782375033 Ry :3D 002: 3D -39.996092762 Ry :4S 002: 4S -11.268099709 Ry :4PP002: 4P* -8.094338687 Ry :4P 002: 4P -7.380901620 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850474 0.000000 14883.085331 14888.935805 :RTO002: 2 114.720101 0.000000 226135.406026 226250.126127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2734316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002420 :DIS : CHARGE DISTANCE ( 0.0009765 for atom 1 spin 1) 0.0006092 :BIG check (qbig,qrms,qtot) 0.325D-03 0.503D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37692 DISTAN 0.0001342 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003210 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0106 Expected 0.0695 Next 0.0674 All 1.0102 :INFO : Bounds 0.451D-01 0.200D+00 0.148D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 1.011 PRED 0.070 NEXT 0.067 :INFO : DMIXM and Projections 0.451D-01 0.674D-01 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.170D-03 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.875D-03 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.398 0.000 0.000 -47.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.398000000 partial forces ------- FeTe.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26576 *10**21 V / m**2 V20 TOT/SRF= -0.23016 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 0.13288 0.00000 0.00000 0.13288 0.00000 0.00000 0.00000 0.13288 0.00000 0.00000 0.13288 0.00000 0.00000 0.00000 -0.26576 0.00000 0.00000 -0.26576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.49341 *10**21 V / m**2 V20 TOT/SRF= -7.35551 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 4.24670 0.00000 0.00000 4.24670 0.00000 0.00000 0.00000 4.24670 0.00000 0.00000 4.24670 0.00000 0.00000 0.00000 -8.49341 0.00000 0.00000 -8.49341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.043 0.000 0.000 809.043 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387990E-03 :DEN : DENSITY INTEGRALS = -12809.124602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48865 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22214 -0.48865 -0.73349 v5,v5c,v5x 0.12976 0.64123 -0.51147 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70147 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270293 -3.5270293 -3.5197936 -3.5197936 -3.5186887 :EIG00006: -3.5170866 -2.2576766 -2.2576515 -2.2564388 -2.2563496 :EIG00011: -2.2561832 -2.2561832 -2.2559392 -2.2559392 -2.2548308 :EIG00016: -2.2547889 -0.4891454 -0.3861418 0.0061049 0.1530002 :EIG00021: 0.1882927 0.1882927 0.2060275 0.2769227 0.2769227 :EIG00026: 0.2865370 0.3181020 0.3726577 0.3901951 0.3901951 :EIG00031: 0.4163587 0.4578357 0.5917333 0.5917333 0.6902194 :EIG00036: 0.7936897 0.7969448 0.8609511 0.8609511 0.8679312 :EIG00041: 1.1336358 1.1476785 1.1560850 1.3370440 1.3370440 :EIG00046: 1.3715422 1.4053294 1.4335815 1.4335815 1.4611564 :EIG00051: 1.5466193 1.5466193 1.6408650 1.6982900 1.7050270 :EIG00056: 1.7050270 1.7077806 1.7301956 1.7629195 1.8656339 :EIG00061: 1.9274350 1.9274350 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156047 0.210898 2.00000000 :BAN00023: 23 0.181729 0.225299 2.00000000 :BAN00024: 24 0.209837 0.292088 2.00000000 :BAN00025: 25 0.240039 0.292088 2.00000000 :BAN00026: 26 0.240626 0.323459 2.00000000 :BAN00027: 27 0.265794 0.330132 2.00000000 :BAN00028: 28 0.274200 0.372667 1.96334353 :BAN00029: 29 0.315729 0.401106 1.88690279 :BAN00030: 30 0.316727 0.414260 1.81826638 :BAN00031: 31 0.347408 0.471984 0.21421069 :BAN00032: 32 0.347969 0.485286 0.11727661 :BAN00033: 33 0.421760 0.591733 0.00000000 :BAN00034: 34 0.421869 0.591733 0.00000000 :BAN00035: 35 0.678614 0.857569 0.00000000 :BAN00036: 36 0.679945 0.877383 0.00000000 :BAN00037: 37 0.699732 0.914827 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86654 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2627 0.0328 2.1654 4.3536 0.0000 1.3503 1.1967 1.3007 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2031 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.090951 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6053 1.1507 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 -2.1051 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 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.385472 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050270168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418527344 Ry :2S 001: 2S -59.343122242 Ry :2PP001: 2P* -51.045214641 Ry :2P 001: 2P -50.127803536 Ry :3S 001: 3S -6.015351751 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 -2322.268147609 Ry :2S 002: 2S -355.324409365 Ry :2PP002: 2P* -332.849553466 Ry :2P 002: 2P -312.674614390 Ry :3S 002: 3S -70.068673052 Ry :3PP002: 3P* -60.830813476 Ry :3P 002: 3P -57.070505943 Ry :3DD002: 3D* -40.782372118 Ry :3D 002: 3D -39.996089820 Ry :4S 002: 4S -11.268095301 Ry :4PP002: 4P* -8.094334289 Ry :4P 002: 4P -7.380897217 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850466 0.000000 14883.085248 14888.935714 :RTO002: 2 114.719757 0.000000 226135.406302 226250.126059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247387 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002379 :DIS : CHARGE DISTANCE ( 0.0009077 for atom 1 spin 1) 0.0005728 :BIG check (qbig,qrms,qtot) 0.303D-03 0.469D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37682 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0003001 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.9327 Expected 0.0674 Next 0.0691 All 0.9349 :INFO : Bounds 0.483D-01 0.200D+00 0.145D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.462 RED 0.933 PRED 0.067 NEXT 0.069 :INFO : DMIXM and Projections 0.483D-01 0.691D-01 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.167D-03 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.604D-03 |PRATT|= 0.875D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.259004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.664 0.000 0.000 -47.664 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.664000000 partial forces ------- FeTe.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26195 *10**21 V / m**2 V20 TOT/SRF= -0.22686 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 0.13098 0.00000 0.00000 0.13098 0.00000 0.00000 0.00000 0.13098 0.00000 0.00000 0.13098 0.00000 0.00000 0.00000 -0.26195 0.00000 0.00000 -0.26195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.48689 *10**21 V / m**2 V20 TOT/SRF= -7.34986 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 4.24345 0.00000 0.00000 4.24345 0.00000 0.00000 0.00000 4.24345 0.00000 0.00000 4.24345 0.00000 0.00000 0.00000 -8.48689 0.00000 0.00000 -8.48689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.522 0.000 0.000 808.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388194E-03 :DEN : DENSITY INTEGRALS = -12809.125097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48864 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22213 -0.48864 -0.73349 v5,v5c,v5x 0.12976 0.64122 -0.51146 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71233 -0.70147 v5,v5c,v5x 0.01086 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270170 -3.5270170 -3.5197813 -3.5197813 -3.5186935 :EIG00006: -3.5170915 -2.2576735 -2.2576484 -2.2564356 -2.2563465 :EIG00011: -2.2561815 -2.2561815 -2.2559375 -2.2559375 -2.2548296 :EIG00016: -2.2547877 -0.4891444 -0.3861405 0.0061047 0.1530077 :EIG00021: 0.1882948 0.1882948 0.2060386 0.2769245 0.2769245 :EIG00026: 0.2865350 0.3181002 0.3726708 0.3901971 0.3901971 :EIG00031: 0.4163719 0.4578345 0.5917346 0.5917346 0.6902205 :EIG00036: 0.7936934 0.7969437 0.8609526 0.8609526 0.8679301 :EIG00041: 1.1336348 1.1476783 1.1560843 1.3370453 1.3370453 :EIG00046: 1.3715412 1.4053303 1.4335817 1.4335817 1.4611581 :EIG00051: 1.5466194 1.5466194 1.6408621 1.6982884 1.7050270 :EIG00056: 1.7050270 1.7077813 1.7301979 1.7629181 1.8656331 :EIG00061: 1.9274361 1.9274361 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156049 0.210899 2.00000000 :BAN00023: 23 0.181731 0.225301 2.00000000 :BAN00024: 24 0.209838 0.292090 2.00000000 :BAN00025: 25 0.240042 0.292090 2.00000000 :BAN00026: 26 0.240629 0.323459 2.00000000 :BAN00027: 27 0.265801 0.330131 2.00000000 :BAN00028: 28 0.274203 0.372680 1.96335791 :BAN00029: 29 0.315734 0.401107 1.88681686 :BAN00030: 30 0.316734 0.414263 1.81827354 :BAN00031: 31 0.347410 0.471986 0.21426284 :BAN00032: 32 0.347971 0.485287 0.11728885 :BAN00033: 33 0.421764 0.591735 0.00000000 :BAN00034: 34 0.421872 0.591735 0.00000000 :BAN00035: 35 0.678615 0.857569 0.00000000 :BAN00036: 36 0.679945 0.877383 0.00000000 :BAN00037: 37 0.699734 0.914828 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86655 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2627 0.0328 2.1654 4.3536 0.0000 1.3503 1.1967 1.3006 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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2031 0.3026 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.095524 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9765 0.0152 0.6053 1.1507 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 -2.2561 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 0.1499 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.386141 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.050064522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418523144 Ry :2S 001: 2S -59.343114477 Ry :2PP001: 2P* -51.045207273 Ry :2P 001: 2P -50.127796135 Ry :3S 001: 3S -6.015344846 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.313 0.000 0.000 -856.313 :1S 002: 1S -2322.268146574 Ry :2S 002: 2S -355.324408024 Ry :2PP002: 2P* -332.849552197 Ry :2P 002: 2P -312.674613100 Ry :3S 002: 3S -70.068671053 Ry :3PP002: 3P* -60.830811505 Ry :3P 002: 3P -57.070503947 Ry :3DD002: 3D* -40.782370200 Ry :3D 002: 3D -39.996087893 Ry :4S 002: 4S -11.268092982 Ry :4PP002: 4P* -8.094331988 Ry :4P 002: 4P -7.380894926 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850461 0.000000 14883.085198 14888.935659 :RTO002: 2 114.719577 0.000000 226135.406343 226250.125920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3980440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2733474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726464 :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 = 0.0008675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002347 :DIS : CHARGE DISTANCE ( 0.0008675 for atom 1 spin 1) 0.0005511 :BIG check (qbig,qrms,qtot) 0.289D-03 0.449D-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 7.37675 DISTAN 0.0001188 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0002871 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.9544 Expected 0.0691 Next 0.0331 All 0.9565 :INFO : Bounds 0.505D-01 0.200D+00 0.302D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.415 RED 0.954 PRED 0.069 NEXT 0.033 :INFO : DMIXM and Projections 0.505D-01 0.331D-01 :DIRP : |BROYD|= 0.997D-03 |PRATT|= 0.165D-03 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.397D-02 |PRATT|= 0.874D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.791 0.000 0.000 -47.791 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 -47.791 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 -47.791000000 partial forces ------- FeTe.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.24116 *10**21 V / m**2 V20 TOT/SRF= -0.20885 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 0.12058 0.00000 0.00000 0.12058 0.00000 0.00000 0.00000 0.12058 0.00000 0.00000 0.12058 0.00000 0.00000 0.00000 -0.24116 0.00000 0.00000 -0.24116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44915 *10**21 V / m**2 V20 TOT/SRF= -7.31718 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 4.22458 0.00000 0.00000 4.22458 0.00000 0.00000 0.00000 4.22458 0.00000 0.00000 4.22458 0.00000 0.00000 0.00000 -8.44915 0.00000 0.00000 -8.44915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.041 0.000 0.000 807.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390151E-03 :DEN : DENSITY INTEGRALS = -12809.126977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48861 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22207 -0.48861 -0.73346 v5,v5c,v5x 0.12974 0.64118 -0.51144 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71233 -0.70146 v5,v5c,v5x 0.01087 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5269520 -3.5269520 -3.5197159 -3.5197159 -3.5187198 :EIG00006: -3.5171177 -2.2576632 -2.2576381 -2.2564255 -2.2563364 :EIG00011: -2.2561794 -2.2561794 -2.2559354 -2.2559354 -2.2548306 :EIG00016: -2.2547887 -0.4891436 -0.3861394 0.0061029 0.1530460 :EIG00021: 0.1883044 0.1883044 0.2060967 0.2769317 0.2769317 :EIG00026: 0.2865234 0.3180892 0.3727399 0.3902070 0.3902070 :EIG00031: 0.4164412 0.4578289 0.5917394 0.5917394 0.6902222 :EIG00036: 0.7937094 0.7969365 0.8609600 0.8609600 0.8679228 :EIG00041: 1.1336273 1.1476786 1.1560811 1.3370505 1.3370505 :EIG00046: 1.3715366 1.4053353 1.4335826 1.4335826 1.4611645 :EIG00051: 1.5466185 1.5466185 1.6408445 1.6982792 1.7050261 :EIG00056: 1.7050261 1.7077817 1.7302092 1.7629054 1.8656267 :EIG00061: 1.9274434 1.9274434 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156055 0.210907 2.00000000 :BAN00023: 23 0.181736 0.225310 2.00000000 :BAN00024: 24 0.209840 0.292100 2.00000000 :BAN00025: 25 0.240062 0.292100 2.00000000 :BAN00026: 26 0.240647 0.323455 2.00000000 :BAN00027: 27 0.265835 0.330126 2.00000000 :BAN00028: 28 0.274218 0.372749 1.96343433 :BAN00029: 29 0.315756 0.401117 1.88636300 :BAN00030: 30 0.316770 0.414273 1.81831216 :BAN00031: 31 0.347424 0.471994 0.21453559 :BAN00032: 32 0.347985 0.485293 0.11735493 :BAN00033: 33 0.421779 0.591739 0.00000000 :BAN00034: 34 0.421887 0.591739 0.00000000 :BAN00035: 35 0.678616 0.857567 0.00000000 :BAN00036: 36 0.679946 0.877381 0.00000000 :BAN00037: 37 0.699746 0.914832 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86659 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2625 0.0328 2.1655 4.3536 0.0000 1.3505 1.1964 1.3005 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: 0.0800 -0.4410 6.0621 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2029 0.3027 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.119734 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7561 9.9765 0.0152 0.6053 1.1508 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 -2.2561 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 1.7416 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.389491 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049163930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418519391 Ry :2S 001: 2S -59.343082913 Ry :2PP001: 2P* -51.045178996 Ry :2P 001: 2P -50.127767570 Ry :3S 001: 3S -6.015308425 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.173 0.000 0.000 -855.173 :1S 002: 1S -2322.268141717 Ry :2S 002: 2S -355.324402770 Ry :2PP002: 2P* -332.849547023 Ry :2P 002: 2P -312.674607902 Ry :3S 002: 3S -70.068665285 Ry :3PP002: 3P* -60.830805753 Ry :3P 002: 3P -57.070498183 Ry :3DD002: 3D* -40.782364476 Ry :3D 002: 3D -39.996082163 Ry :4S 002: 4S -11.268087603 Ry :4PP002: 4P* -8.094326713 Ry :4P 002: 4P -7.380889726 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850422 0.000000 14883.084945 14888.935367 :RTO002: 2 114.718989 0.000000 226135.405733 226250.124722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3982601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001971 :DIS : CHARGE DISTANCE ( 0.0006348 for atom 1 spin 1) 0.0004160 :BIG check (qbig,qrms,qtot) 0.212D-03 0.332D-03 0.416D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37632 DISTAN 0.0000820 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002077 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.7067 Expected 0.0331 Next 0.0400 All 0.7221 :INFO : Bounds 0.699D-01 0.200D+00 0.250D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 0.707 PRED 0.033 NEXT 0.040 :INFO : DMIXM and Projections 0.699D-01 0.400D-01 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.156D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.909D-03 |PRATT|= 0.874D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.132 0.000 0.000 -48.132 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.132 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.132000000 partial forces ------- FeTe.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23604 *10**21 V / m**2 V20 TOT/SRF= -0.20442 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 0.11802 0.00000 0.00000 0.11802 0.00000 0.00000 0.00000 0.11802 0.00000 0.00000 0.11802 0.00000 0.00000 0.00000 -0.23604 0.00000 0.00000 -0.23604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.44075 *10**21 V / m**2 V20 TOT/SRF= -7.30990 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 4.22038 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 807.046 0.000 0.000 807.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390629E-03 :DEN : DENSITY INTEGRALS = -12809.126998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48860 0.64118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22205 -0.48860 -0.73345 v5,v5c,v5x 0.12974 0.64118 -0.51144 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71233 -0.70146 v5,v5c,v5x 0.01087 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5269358 -3.5269358 -3.5196996 -3.5196996 -3.5187262 :EIG00006: -3.5171242 -2.2576645 -2.2576394 -2.2564268 -2.2563377 :EIG00011: -2.2561823 -2.2561823 -2.2559383 -2.2559383 -2.2548341 :EIG00016: -2.2547921 -0.4891447 -0.3861409 0.0061029 0.1530556 :EIG00021: 0.1883061 0.1883061 0.2061111 0.2769327 0.2769327 :EIG00026: 0.2865207 0.3180863 0.3727571 0.3902091 0.3902091 :EIG00031: 0.4164585 0.4578280 0.5917397 0.5917397 0.6902217 :EIG00036: 0.7937128 0.7969345 0.8609620 0.8609620 0.8679199 :EIG00041: 1.1336256 1.1476793 1.1560806 1.3370512 1.3370512 :EIG00046: 1.3715355 1.4053360 1.4335824 1.4335824 1.4611646 :EIG00051: 1.5466183 1.5466183 1.6408408 1.6982766 1.7050255 :EIG00056: 1.7050255 1.7077810 1.7302119 1.7629023 1.8656253 :EIG00061: 1.9274453 1.9274453 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156057 0.210909 2.00000000 :BAN00023: 23 0.181737 0.225311 2.00000000 :BAN00024: 24 0.209840 0.292101 2.00000000 :BAN00025: 25 0.240067 0.292101 2.00000000 :BAN00026: 26 0.240652 0.323454 2.00000000 :BAN00027: 27 0.265844 0.330125 2.00000000 :BAN00028: 28 0.274221 0.372766 1.96345380 :BAN00029: 29 0.315761 0.401119 1.88625126 :BAN00030: 30 0.316779 0.414275 1.81832335 :BAN00031: 31 0.347428 0.471996 0.21460595 :BAN00032: 32 0.347989 0.485294 0.11737211 :BAN00033: 33 0.421783 0.591740 0.00000000 :BAN00034: 34 0.421891 0.591740 0.00000000 :BAN00035: 35 0.678616 0.857566 0.00000000 :BAN00036: 36 0.679946 0.877381 0.00000000 :BAN00037: 37 0.699749 0.914833 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86660 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2625 0.0328 2.1655 4.3536 0.0000 1.3505 1.1963 1.3004 2.4153 0.0000 Q-s-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 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2029 0.3027 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.125749 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7561 9.9765 0.0152 0.6053 1.1508 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 -2.2561 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 1.7416 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.389933 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049022789 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418518005 Ry :2S 001: 2S -59.343075280 Ry :2PP001: 2P* -51.045172109 Ry :2P 001: 2P -50.127760618 Ry :3S 001: 3S -6.015299360 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.172 0.000 0.000 -855.172 :1S 002: 1S -2322.268146431 Ry :2S 002: 2S -355.324407108 Ry :2PP002: 2P* -332.849551436 Ry :2P 002: 2P -312.674612292 Ry :3S 002: 3S -70.068668934 Ry :3PP002: 3P* -60.830809431 Ry :3P 002: 3P -57.070501829 Ry :3DD002: 3D* -40.782368207 Ry :3D 002: 3D -39.996085883 Ry :4S 002: 4S -11.268090279 Ry :4PP002: 4P* -8.094329331 Ry :4P 002: 4P -7.380892297 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850408 0.000000 14883.084880 14888.935288 :RTO002: 2 114.719012 0.000000 226135.405684 226250.124696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3983107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2731283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001800 :DIS : CHARGE DISTANCE ( 0.0005757 for atom 1 spin 1) 0.0003779 :BIG check (qbig,qrms,qtot) 0.192D-03 0.302D-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 7.37623 DISTAN 0.0000737 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001886 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.9034 Expected 0.0400 Next 0.0212 All 0.9077 :INFO : Bounds 0.770D-01 0.200D+00 0.473D+01 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 4.342 RED 0.903 PRED 0.040 NEXT 0.021 :INFO : DMIXM and Projections 0.770D-01 0.212D-01 :DIRP : |BROYD|= 0.448D-03 |PRATT|= 0.153D-03 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.874D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.126 0.000 0.000 -48.126 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.126 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.126000000 partial forces ------- FeTe.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.22295 *10**21 V / m**2 V20 TOT/SRF= -0.19308 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 0.11147 0.00000 0.00000 0.11147 0.00000 0.00000 0.00000 0.11147 0.00000 0.00000 0.11147 0.00000 0.00000 0.00000 -0.22295 0.00000 0.00000 -0.22295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.42195 *10**21 V / m**2 V20 TOT/SRF= -7.29362 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 4.21097 0.00000 0.00000 4.21097 0.00000 0.00000 0.00000 4.21097 0.00000 0.00000 4.21097 0.00000 0.00000 0.00000 -8.42195 0.00000 0.00000 -8.42195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.451 0.000 0.000 807.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4391470E-03 :DEN : DENSITY INTEGRALS = -12809.126291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48857 0.64117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22202 -0.48857 -0.73344 v5,v5c,v5x 0.12973 0.64117 -0.51143 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71233 -0.70146 v5,v5c,v5x 0.01087 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5268954 -3.5268954 -3.5196591 -3.5196591 -3.5187452 :EIG00006: -3.5171431 -2.2576737 -2.2576486 -2.2564360 -2.2563469 :EIG00011: -2.2561942 -2.2561942 -2.2559502 -2.2559502 -2.2548471 :EIG00016: -2.2548051 -0.4891488 -0.3861465 0.0061042 0.1530802 :EIG00021: 0.1883085 0.1883085 0.2061480 0.2769334 0.2769334 :EIG00026: 0.2865127 0.3180772 0.3728006 0.3902127 0.3902127 :EIG00031: 0.4165023 0.4578270 0.5917386 0.5917386 0.6902196 :EIG00036: 0.7937214 0.7969284 0.8609682 0.8609682 0.8679106 :EIG00041: 1.1336221 1.1476816 1.1560797 1.3370524 1.3370524 :EIG00046: 1.3715332 1.4053367 1.4335813 1.4335813 1.4611626 :EIG00051: 1.5466181 1.5466181 1.6408340 1.6982699 1.7050235 :EIG00056: 1.7050235 1.7077785 1.7302183 1.7628966 1.8656229 :EIG00061: 1.9274494 1.9274494 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156063 0.210915 2.00000000 :BAN00023: 23 0.181736 0.225312 2.00000000 :BAN00024: 24 0.209841 0.292104 2.00000000 :BAN00025: 25 0.240079 0.292104 2.00000000 :BAN00026: 26 0.240663 0.323449 2.00000000 :BAN00027: 27 0.265865 0.330121 2.00000000 :BAN00028: 28 0.274230 0.372810 1.96350163 :BAN00029: 29 0.315774 0.401122 1.88595087 :BAN00030: 30 0.316802 0.414278 1.81834867 :BAN00031: 31 0.347434 0.472000 0.21478674 :BAN00032: 32 0.347995 0.485297 0.11741208 :BAN00033: 33 0.421793 0.591739 0.00000000 :BAN00034: 34 0.421900 0.591739 0.00000000 :BAN00035: 35 0.678616 0.857565 0.00000000 :BAN00036: 36 0.679946 0.877380 0.00000000 :BAN00037: 37 0.699757 0.914835 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86663 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2624 0.0328 2.1655 4.3536 0.0000 1.3506 1.1961 1.3003 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: 0.0800 -0.4410 6.0621 -3.4857 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1824 6.2028 0.3027 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.141603 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7561 9.9765 0.0152 0.6053 1.1508 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 -2.2561 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 1.7416 0.1777 0.0543 0.2614 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.390366 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048805741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418510183 Ry :2S 001: 2S -59.343055783 Ry :2PP001: 2P* -51.045154007 Ry :2P 001: 2P -50.127742394 Ry :3S 001: 3S -6.015277781 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.471 0.000 0.000 -855.471 :1S 002: 1S -2322.268170407 Ry :2S 002: 2S -355.324429132 Ry :2PP002: 2P* -332.849573871 Ry :2P 002: 2P -312.674634604 Ry :3S 002: 3S -70.068687024 Ry :3PP002: 3P* -60.830827689 Ry :3P 002: 3P -57.070519909 Ry :3DD002: 3D* -40.782386785 Ry :3D 002: 3D -39.996104400 Ry :4S 002: 4S -11.268102981 Ry :4PP002: 4P* -8.094341712 Ry :4P 002: 4P -7.380904415 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850368 0.000000 14883.084744 14888.935112 :RTO002: 2 114.719305 0.000000 226135.406090 226250.125395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3984258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726426 :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 = 0.0004367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001306 :DIS : CHARGE DISTANCE ( 0.0004367 for atom 1 spin 1) 0.0002837 :BIG check (qbig,qrms,qtot) 0.146D-03 0.228D-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 7.37605 DISTAN 0.0000562 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001449 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.7659 Expected 0.0212 Next 0.0844 All 0.7682 :INFO : Bounds 0.100D+00 0.200D+00 0.118D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.822 RED 0.766 PRED 0.021 NEXT 0.084 :INFO : DMIXM and Projections 0.100D+00 0.844D-01 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.169D-03 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.655D-02 |PRATT|= 0.877D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250491 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258915 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE332:332. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18044 *10**21 V / m**2 V20 TOT/SRF= -0.15626 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 0.09022 0.00000 0.00000 0.09022 0.00000 0.00000 0.00000 0.09022 0.00000 0.00000 0.09022 0.00000 0.00000 0.00000 -0.18044 0.00000 0.00000 -0.18044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.35530 *10**21 V / m**2 V20 TOT/SRF= -7.23590 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 4.17765 0.00000 0.00000 4.17765 0.00000 0.00000 0.00000 4.17765 0.00000 0.00000 4.17765 0.00000 0.00000 0.00000 -8.35530 0.00000 0.00000 -8.35530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.188 0.000 0.000 806.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393790E-03 :DEN : DENSITY INTEGRALS = -12809.126988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48849 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48849 -0.73340 v5,v5c,v5x 0.12971 0.64112 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267611 -3.5267611 -3.5195240 -3.5195240 -3.5188042 :EIG00006: -3.5172022 -2.2576794 -2.2576543 -2.2564418 -2.2563527 :EIG00011: -2.2562115 -2.2562115 -2.2559675 -2.2559675 -2.2548687 :EIG00016: -2.2548267 -0.4891533 -0.3861529 0.0061064 0.1531629 :EIG00021: 0.1883224 0.1883224 0.2062709 0.2769426 0.2769426 :EIG00026: 0.2864879 0.3180509 0.3729448 0.3902283 0.3902283 :EIG00031: 0.4166478 0.4578203 0.5917412 0.5917412 0.6902202 :EIG00036: 0.7937549 0.7969108 0.8609875 0.8609875 0.8678866 :EIG00041: 1.1336106 1.1476853 1.1560742 1.3370603 1.3370603 :EIG00046: 1.3715236 1.4053419 1.4335792 1.4335792 1.4611651 :EIG00051: 1.5466185 1.5466185 1.6408093 1.6982497 1.7050196 :EIG00056: 1.7050196 1.7077762 1.7302409 1.7628807 1.8656153 :EIG00061: 1.9274620 1.9274620 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156082 0.210933 2.00000000 :BAN00023: 23 0.181742 0.225324 2.00000000 :BAN00024: 24 0.209845 0.292118 2.00000000 :BAN00025: 25 0.240119 0.292118 2.00000000 :BAN00026: 26 0.240701 0.323438 2.00000000 :BAN00027: 27 0.265936 0.330110 2.00000000 :BAN00028: 28 0.274260 0.372954 1.96366358 :BAN00029: 29 0.315820 0.401137 1.88498304 :BAN00030: 30 0.316878 0.414293 1.81842943 :BAN00031: 31 0.347459 0.472015 0.21537862 :BAN00032: 32 0.348020 0.485307 0.11754534 :BAN00033: 33 0.421826 0.591741 0.00000000 :BAN00034: 34 0.421932 0.591741 0.00000000 :BAN00035: 35 0.678618 0.857563 0.00000000 :BAN00036: 36 0.679947 0.877379 0.00000000 :BAN00037: 37 0.699784 0.914843 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86671 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2620 0.0328 2.1655 4.3536 0.0000 1.3509 1.1955 1.2999 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 6.0620 -3.4856 0.0596 -0.4572 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: 0.3700 0.1296 0.4570 0.1825 6.2024 0.3027 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.193244 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7563 9.9765 0.0152 0.6054 1.1509 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 -0.4422 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 0.1499 1.7418 0.1778 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.393904 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047493862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5614267291 = 26.1276744874 sum_i Sigma_oo(i)*n(i)/2= 81.6246352836 *n/2= 81.5719825229 :EORB -0.736538181174 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418479247 Ry :2S 001: 2S -59.342985736 Ry :2PP001: 2P* -51.045088561 Ry :2P 001: 2P -50.127676549 Ry :3S 001: 3S -6.015204533 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.497 0.000 0.000 -854.497 :1S 002: 1S -2322.268211933 Ry :2S 002: 2S -355.324465900 Ry :2PP002: 2P* -332.849611664 Ry :2P 002: 2P -312.674672093 Ry :3S 002: 3S -70.068714134 Ry :3PP002: 3P* -60.830855207 Ry :3P 002: 3P -57.070547009 Ry :3DD002: 3D* -40.782415086 Ry :3D 002: 3D -39.996132555 Ry :4S 002: 4S -11.268119075 Ry :4PP002: 4P* -8.094357288 Ry :4P 002: 4P -7.380919550 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850258 0.000000 14883.084357 14888.934615 :RTO002: 2 114.719195 0.000000 226135.407056 226250.126251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250491 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DIS : CHARGE DISTANCE ( 0.0000271 for atom 2 spin 1) 0.0000260 :BIG check (qbig,qrms,qtot) 0.903D-05 0.184D-04 0.260D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37541 DISTAN 0.0000176 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0000065 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.2237 Expected 0.0844 Next 0.9736 All 0.0655 :INFO : Bounds 0.200D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 0.224 PRED 0.084 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.579D-04 |PRATT|= 0.429D-04 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.826D-04 |PRATT|= 0.585D-04 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.258826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.309 0.000 0.000 -48.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.309000000 partial forces ------- FeTe.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18060 *10**21 V / m**2 V20 TOT/SRF= -0.15641 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 0.09030 0.00000 0.00000 0.09030 0.00000 0.00000 0.00000 0.09030 0.00000 0.00000 0.09030 0.00000 0.00000 0.00000 -0.18060 0.00000 0.00000 -0.18060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.35414 *10**21 V / m**2 V20 TOT/SRF= -7.23490 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 4.17707 0.00000 0.00000 4.17707 0.00000 0.00000 0.00000 4.17707 0.00000 0.00000 4.17707 0.00000 0.00000 0.00000 -8.35414 0.00000 0.00000 -8.35414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.059 0.000 0.000 806.059 :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 0.4393638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393638E-03 :DEN : DENSITY INTEGRALS = -12809.127459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48849 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48849 -0.73340 v5,v5c,v5x 0.12971 0.64112 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267604 -3.5267604 -3.5195233 -3.5195233 -3.5188053 :EIG00006: -3.5172033 -2.2576768 -2.2576517 -2.2564392 -2.2563501 :EIG00011: -2.2562090 -2.2562090 -2.2559650 -2.2559650 -2.2548661 :EIG00016: -2.2548242 -0.4891524 -0.3861518 0.0061069 0.1531640 :EIG00021: 0.1883227 0.1883227 0.2062721 0.2769431 0.2769431 :EIG00026: 0.2864875 0.3180505 0.3729458 0.3902283 0.3902283 :EIG00031: 0.4166489 0.4578207 0.5917416 0.5917416 0.6902213 :EIG00036: 0.7937561 0.7969106 0.8609881 0.8609881 0.8678865 :EIG00041: 1.1336111 1.1476850 1.1560738 1.3370607 1.3370607 :EIG00046: 1.3715233 1.4053419 1.4335791 1.4335791 1.4611656 :EIG00051: 1.5466191 1.5466191 1.6408108 1.6982498 1.7050199 :EIG00056: 1.7050199 1.7077770 1.7302412 1.7628830 1.8656161 :EIG00061: 1.9274616 1.9274616 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156083 0.210933 2.00000000 :BAN00023: 23 0.181742 0.225325 2.00000000 :BAN00024: 24 0.209845 0.292118 2.00000000 :BAN00025: 25 0.240120 0.292118 2.00000000 :BAN00026: 26 0.240702 0.323437 2.00000000 :BAN00027: 27 0.265936 0.330110 2.00000000 :BAN00028: 28 0.274260 0.372955 1.96366444 :BAN00029: 29 0.315820 0.401138 1.88497541 :BAN00030: 30 0.316879 0.414293 1.81843011 :BAN00031: 31 0.347458 0.472015 0.21538446 :BAN00032: 32 0.348020 0.485308 0.11754559 :BAN00033: 33 0.421826 0.591742 0.00000000 :BAN00034: 34 0.421932 0.591742 0.00000000 :BAN00035: 35 0.678619 0.857564 0.00000000 :BAN00036: 36 0.679947 0.877379 0.00000000 :BAN00037: 37 0.699784 0.914844 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86671 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2981 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.488977 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502290 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047842045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418477457 Ry :2S 001: 2S -59.342985395 Ry :2PP001: 2P* -51.045088051 Ry :2P 001: 2P -50.127676054 Ry :3S 001: 3S -6.015204467 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.400 0.000 0.000 -854.400 :1S 002: 1S -2322.268204048 Ry :2S 002: 2S -355.324458877 Ry :2PP002: 2P* -332.849604458 Ry :2P 002: 2P -312.674664942 Ry :3S 002: 3S -70.068708841 Ry :3PP002: 3P* -60.830849840 Ry :3P 002: 3P -57.070541719 Ry :3DD002: 3D* -40.782409579 Ry :3D 002: 3D -39.996127074 Ry :4S 002: 4S -11.268115935 Ry :4PP002: 4P* -8.094354264 Ry :4P 002: 4P -7.380916622 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851171 0.000000 14883.084389 14888.935560 :RTO002: 2 114.719751 0.000000 226135.406850 226250.126601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250501 :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 = 0.0002028 :DIS : CHARGE DISTANCE ( 0.0013863 for atom 1 spin 1) 0.0007946 :BIG check (qbig,qrms,qtot) 0.462D-03 0.701D-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 7.37544 DISTAN 0.0001094 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003625 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 39.5862 Expected 0.9736 Next 0.0269 All 37.8171 :INFO : Bounds 0.514D-01 0.200D+00 0.372D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.856 RED 39.586 PRED 0.974 NEXT 0.027 :INFO : DMIXM and Projections 0.514D-01 0.269D-01 :DIRP : |BROYD|= 0.480D-04 |PRATT|= 0.135D-03 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.111D-02 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.341 0.000 0.000 -48.341 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 -48.341 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 -48.341000000 partial forces ------- FeTe.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18176 *10**21 V / m**2 V20 TOT/SRF= -0.15741 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 0.09088 0.00000 0.00000 0.09088 0.00000 0.00000 0.00000 0.09088 0.00000 0.00000 0.09088 0.00000 0.00000 0.00000 -0.18176 0.00000 0.00000 -0.18176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.35582 *10**21 V / m**2 V20 TOT/SRF= -7.23635 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 4.17791 0.00000 0.00000 4.17791 0.00000 0.00000 0.00000 4.17791 0.00000 0.00000 4.17791 0.00000 0.00000 0.00000 -8.35582 0.00000 0.00000 -8.35582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.985 0.000 0.000 805.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4447540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393806E-03 :DEN : DENSITY INTEGRALS = -12809.127462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48849 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48849 -0.73340 v5,v5c,v5x 0.12971 0.64112 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267645 -3.5267645 -3.5195275 -3.5195275 -3.5188022 :EIG00006: -3.5172002 -2.2576758 -2.2576506 -2.2564382 -2.2563491 :EIG00011: -2.2562080 -2.2562080 -2.2559640 -2.2559640 -2.2548652 :EIG00016: -2.2548233 -0.4891522 -0.3861514 0.0061060 0.1531608 :EIG00021: 0.1883229 0.1883229 0.2062677 0.2769432 0.2769432 :EIG00026: 0.2864887 0.3180521 0.3729410 0.3902284 0.3902284 :EIG00031: 0.4166439 0.4578202 0.5917420 0.5917420 0.6902210 :EIG00036: 0.7937545 0.7969116 0.8609869 0.8609869 0.8678881 :EIG00041: 1.1336109 1.1476848 1.1560741 1.3370605 1.3370605 :EIG00046: 1.3715237 1.4053422 1.4335796 1.4335796 1.4611663 :EIG00051: 1.5466185 1.5466185 1.6408096 1.6982505 1.7050200 :EIG00056: 1.7050200 1.7077770 1.7302404 1.7628813 1.8656154 :EIG00061: 1.9274617 1.9274617 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156081 0.210932 2.00000000 :BAN00023: 23 0.181742 0.225325 2.00000000 :BAN00024: 24 0.209845 0.292118 2.00000000 :BAN00025: 25 0.240118 0.292118 2.00000000 :BAN00026: 26 0.240700 0.323438 2.00000000 :BAN00027: 27 0.265934 0.330111 2.00000000 :BAN00028: 28 0.274259 0.372950 1.96365923 :BAN00029: 29 0.315819 0.401138 1.88501101 :BAN00030: 30 0.316876 0.414293 1.81842685 :BAN00031: 31 0.347458 0.472014 0.21536109 :BAN00032: 32 0.348020 0.485307 0.11754182 :BAN00033: 33 0.421825 0.591742 0.00000000 :BAN00034: 34 0.421931 0.591742 0.00000000 :BAN00035: 35 0.678618 0.857563 0.00000000 :BAN00036: 36 0.679947 0.877379 0.00000000 :BAN00037: 37 0.699783 0.914843 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86671 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2981 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.486992 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502459 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047864143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418480727 Ry :2S 001: 2S -59.342987575 Ry :2PP001: 2P* -51.045090357 Ry :2P 001: 2P -50.127678348 Ry :3S 001: 3S -6.015206245 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.343 0.000 0.000 -854.343 :1S 002: 1S -2322.268202965 Ry :2S 002: 2S -355.324457760 Ry :2PP002: 2P* -332.849603346 Ry :2P 002: 2P -312.674663829 Ry :3S 002: 3S -70.068707717 Ry :3PP002: 3P* -60.830848716 Ry :3P 002: 3P -57.070540595 Ry :3DD002: 3D* -40.782408453 Ry :3D 002: 3D -39.996125948 Ry :4S 002: 4S -11.268114881 Ry :4PP002: 4P* -8.094353221 Ry :4P 002: 4P -7.380915587 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851177 0.000000 14883.084366 14888.935542 :RTO002: 2 114.719698 0.000000 226135.406748 226250.126445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4001983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001964 :DIS : CHARGE DISTANCE ( 0.0013797 for atom 1 spin 1) 0.0007880 :BIG check (qbig,qrms,qtot) 0.460D-03 0.697D-03 0.788D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37542 DISTAN 0.0001089 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003596 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9940 Expected 0.0269 Next 0.0189 All 0.9921 :INFO : Bounds 0.518D-01 0.200D+00 0.529D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.895 RED 0.994 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.518D-01 0.189D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.137D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.111D-02 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.358 0.000 0.000 -48.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.358000000 partial forces ------- FeTe.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17849 *10**21 V / m**2 V20 TOT/SRF= -0.15457 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 0.08924 0.00000 0.00000 0.08924 0.00000 0.00000 0.00000 0.08924 0.00000 0.00000 0.08924 0.00000 0.00000 0.00000 -0.17849 0.00000 0.00000 -0.17849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.35031 *10**21 V / m**2 V20 TOT/SRF= -7.23158 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 4.17515 0.00000 0.00000 4.17515 0.00000 0.00000 0.00000 4.17515 0.00000 0.00000 4.17515 0.00000 0.00000 0.00000 -8.35031 0.00000 0.00000 -8.35031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.158 0.000 0.000 806.158 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393219E-03 :DEN : DENSITY INTEGRALS = -12809.127725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48848 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22188 -0.48848 -0.73341 v5,v5c,v5x 0.12971 0.64113 -0.51141 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267521 -3.5267521 -3.5195150 -3.5195150 -3.5188120 :EIG00006: -3.5172100 -2.2576773 -2.2576522 -2.2564396 -2.2563505 :EIG00011: -2.2562092 -2.2562092 -2.2559653 -2.2559653 -2.2548662 :EIG00016: -2.2548243 -0.4891522 -0.3861520 0.0061088 0.1531707 :EIG00021: 0.1883223 0.1883223 0.2062809 0.2769431 0.2769431 :EIG00026: 0.2864847 0.3180469 0.3729553 0.3902280 0.3902280 :EIG00031: 0.4166587 0.4578220 0.5917410 0.5917410 0.6902223 :EIG00036: 0.7937598 0.7969087 0.8609908 0.8609908 0.8678833 :EIG00041: 1.1336121 1.1476854 1.1560732 1.3370609 1.3370609 :EIG00046: 1.3715226 1.4053415 1.4335785 1.4335785 1.4611644 :EIG00051: 1.5466207 1.5466207 1.6408140 1.6982489 1.7050198 :EIG00056: 1.7050198 1.7077771 1.7302428 1.7628875 1.8656178 :EIG00061: 1.9274609 1.9274609 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156086 0.210936 2.00000000 :BAN00023: 23 0.181742 0.225325 2.00000000 :BAN00024: 24 0.209846 0.292118 2.00000000 :BAN00025: 25 0.240122 0.292118 2.00000000 :BAN00026: 26 0.240704 0.323435 2.00000000 :BAN00027: 27 0.265941 0.330109 2.00000000 :BAN00028: 28 0.274261 0.372965 1.96367355 :BAN00029: 29 0.315823 0.401137 1.88489678 :BAN00030: 30 0.316884 0.414293 1.81843365 :BAN00031: 31 0.347458 0.472015 0.21542833 :BAN00032: 32 0.348019 0.485308 0.11755094 :BAN00033: 33 0.421827 0.591741 0.00000000 :BAN00034: 34 0.421934 0.591741 0.00000000 :BAN00035: 35 0.678619 0.857565 0.00000000 :BAN00036: 36 0.679948 0.877381 0.00000000 :BAN00037: 37 0.699786 0.914845 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.493089 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: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.501991 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047763764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418470086 Ry :2S 001: 2S -59.342980905 Ry :2PP001: 2P* -51.045083222 Ry :2P 001: 2P -50.127671255 Ry :3S 001: 3S -6.015201137 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.476 0.000 0.000 -854.476 :1S 002: 1S -2322.268201697 Ry :2S 002: 2S -355.324457049 Ry :2PP002: 2P* -332.849602525 Ry :2P 002: 2P -312.674663041 Ry :3S 002: 3S -70.068707926 Ry :3PP002: 3P* -60.830848889 Ry :3P 002: 3P -57.070540806 Ry :3DD002: 3D* -40.782408560 Ry :3D 002: 3D -39.996126068 Ry :4S 002: 4S -11.268116036 Ry :4PP002: 4P* -8.094354407 Ry :4P 002: 4P -7.380916803 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851164 0.000000 14883.084451 14888.935616 :RTO002: 2 114.719814 0.000000 226135.406951 226250.126764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717252 :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= 7.4046202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002133 :DIS : CHARGE DISTANCE ( 0.0013967 for atom 1 spin 1) 0.0008050 :BIG check (qbig,qrms,qtot) 0.466D-03 0.706D-03 0.805D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37549 DISTAN 0.0001101 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003681 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0172 Expected 0.0189 Next 0.0156 All 1.0233 :INFO : Bounds 0.506D-01 0.200D+00 0.640D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.017 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.506D-01 0.156D-01 :DIRP : |BROYD|= 0.490D-04 |PRATT|= 0.136D-03 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.670D-04 |PRATT|= 0.111D-02 ANGLE= 99.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274634 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE336:336. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17888 *10**21 V / m**2 V20 TOT/SRF= -0.15491 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 0.08944 0.00000 0.00000 0.08944 0.00000 0.00000 0.00000 0.08944 0.00000 0.00000 0.08944 0.00000 0.00000 0.00000 -0.17888 0.00000 0.00000 -0.17888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34876 *10**21 V / m**2 V20 TOT/SRF= -7.23024 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 4.17438 0.00000 0.00000 4.17438 0.00000 0.00000 0.00000 4.17438 0.00000 0.00000 4.17438 0.00000 0.00000 0.00000 -8.34876 0.00000 0.00000 -8.34876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.090 0.000 0.000 806.090 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393183E-03 :DEN : DENSITY INTEGRALS = -12809.128338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48848 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48848 -0.73341 v5,v5c,v5x 0.12971 0.64113 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267515 -3.5267515 -3.5195145 -3.5195145 -3.5188123 :EIG00006: -3.5172104 -2.2576735 -2.2576484 -2.2564359 -2.2563468 :EIG00011: -2.2562058 -2.2562058 -2.2559618 -2.2559618 -2.2548628 :EIG00016: -2.2548209 -0.4891513 -0.3861508 0.0061090 0.1531710 :EIG00021: 0.1883225 0.1883225 0.2062812 0.2769436 0.2769436 :EIG00026: 0.2864847 0.3180468 0.3729557 0.3902282 0.3902282 :EIG00031: 0.4166592 0.4578227 0.5917419 0.5917419 0.6902230 :EIG00036: 0.7937606 0.7969089 0.8609910 0.8609910 0.8678837 :EIG00041: 1.1336127 1.1476852 1.1560731 1.3370609 1.3370609 :EIG00046: 1.3715227 1.4053421 1.4335789 1.4335789 1.4611649 :EIG00051: 1.5466214 1.5466214 1.6408154 1.6982494 1.7050203 :EIG00056: 1.7050203 1.7077776 1.7302432 1.7628892 1.8656182 :EIG00061: 1.9274605 1.9274605 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156086 0.210936 2.00000000 :BAN00023: 23 0.181742 0.225326 2.00000000 :BAN00024: 24 0.209846 0.292118 2.00000000 :BAN00025: 25 0.240122 0.292118 2.00000000 :BAN00026: 26 0.240704 0.323435 2.00000000 :BAN00027: 27 0.265941 0.330109 2.00000000 :BAN00028: 28 0.274261 0.372965 1.96367458 :BAN00029: 29 0.315823 0.401138 1.88490073 :BAN00030: 30 0.316884 0.414294 1.81843811 :BAN00031: 31 0.347458 0.472016 0.21543353 :BAN00032: 32 0.348019 0.485309 0.11755305 :BAN00033: 33 0.421828 0.591742 0.00000000 :BAN00034: 34 0.421934 0.591742 0.00000000 :BAN00035: 35 0.678620 0.857565 0.00000000 :BAN00036: 36 0.679949 0.877381 0.00000000 :BAN00037: 37 0.699786 0.914846 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.493320 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502155 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047678267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418469175 Ry :2S 001: 2S -59.342980181 Ry :2PP001: 2P* -51.045082466 Ry :2P 001: 2P -50.127670502 Ry :3S 001: 3S -6.015200855 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.420 0.000 0.000 -854.420 :1S 002: 1S -2322.268191583 Ry :2S 002: 2S -355.324447984 Ry :2PP002: 2P* -332.849593237 Ry :2P 002: 2P -312.674653819 Ry :3S 002: 3S -70.068700966 Ry :3PP002: 3P* -60.830841839 Ry :3P 002: 3P -57.070533849 Ry :3DD002: 3D* -40.782401339 Ry :3D 002: 3D -39.996118880 Ry :4S 002: 4S -11.268111714 Ry :4PP002: 4P* -8.094350229 Ry :4P 002: 4P -7.380912744 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851175 0.000000 14883.084467 14888.935642 :RTO002: 2 114.719720 0.000000 226135.406638 226250.126358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002092 :DIS : CHARGE DISTANCE ( 0.0013973 for atom 1 spin 1) 0.0008033 :BIG check (qbig,qrms,qtot) 0.466D-03 0.706D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37552 DISTAN 0.0001101 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003682 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0004 Expected 0.0156 Next 0.0121 All 1.0004 :INFO : Bounds 0.506D-01 0.200D+00 0.829D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.979 RED 1.000 PRED 0.016 NEXT 0.012 :INFO : DMIXM and Projections 0.506D-01 0.121D-01 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.138D-03 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.111D-02 ANGLE= 97.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.330 0.000 0.000 -48.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.330000000 partial forces ------- FeTe.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17999 *10**21 V / m**2 V20 TOT/SRF= -0.15588 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 0.09000 0.00000 0.00000 0.09000 0.00000 0.00000 0.00000 0.09000 0.00000 0.00000 0.09000 0.00000 0.00000 0.00000 -0.17999 0.00000 0.00000 -0.17999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34645 *10**21 V / m**2 V20 TOT/SRF= -7.22824 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 4.17322 0.00000 0.00000 4.17322 0.00000 0.00000 0.00000 4.17322 0.00000 0.00000 4.17322 0.00000 0.00000 0.00000 -8.34645 0.00000 0.00000 -8.34645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.195 0.000 0.000 806.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393205E-03 :DEN : DENSITY INTEGRALS = -12809.129229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48848 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48848 -0.73341 v5,v5c,v5x 0.12971 0.64113 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267505 -3.5267505 -3.5195134 -3.5195134 -3.5188110 :EIG00006: -3.5172090 -2.2576688 -2.2576437 -2.2564311 -2.2563420 :EIG00011: -2.2562014 -2.2562014 -2.2559575 -2.2559575 -2.2548586 :EIG00016: -2.2548167 -0.4891504 -0.3861496 0.0061092 0.1531712 :EIG00021: 0.1883231 0.1883231 0.2062814 0.2769444 0.2769444 :EIG00026: 0.2864856 0.3180477 0.3729564 0.3902290 0.3902290 :EIG00031: 0.4166599 0.4578241 0.5917435 0.5917435 0.6902237 :EIG00036: 0.7937617 0.7969094 0.8609911 0.8609911 0.8678843 :EIG00041: 1.1336140 1.1476852 1.1560732 1.3370605 1.3370605 :EIG00046: 1.3715229 1.4053429 1.4335796 1.4335796 1.4611651 :EIG00051: 1.5466226 1.5466226 1.6408183 1.6982506 1.7050210 :EIG00056: 1.7050210 1.7077780 1.7302437 1.7628918 1.8656188 :EIG00061: 1.9274600 1.9274600 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156086 0.210937 2.00000000 :BAN00023: 23 0.181743 0.225327 2.00000000 :BAN00024: 24 0.209847 0.292119 2.00000000 :BAN00025: 25 0.240123 0.292119 2.00000000 :BAN00026: 26 0.240704 0.323436 2.00000000 :BAN00027: 27 0.265941 0.330110 2.00000000 :BAN00028: 28 0.274261 0.372966 1.96367401 :BAN00029: 29 0.315823 0.401138 1.88490173 :BAN00030: 30 0.316884 0.414294 1.81843920 :BAN00031: 31 0.347459 0.472017 0.21543146 :BAN00032: 32 0.348020 0.485310 0.11755360 :BAN00033: 33 0.421829 0.591744 0.00000000 :BAN00034: 34 0.421935 0.591744 0.00000000 :BAN00035: 35 0.678621 0.857566 0.00000000 :BAN00036: 36 0.679950 0.877382 0.00000000 :BAN00037: 37 0.699787 0.914846 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.493241 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502278 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047555715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418467493 Ry :2S 001: 2S -59.342978353 Ry :2PP001: 2P* -51.045080640 Ry :2P 001: 2P -50.127668676 Ry :3S 001: 3S -6.015199610 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.489 0.000 0.000 -854.489 :1S 002: 1S -2322.268176408 Ry :2S 002: 2S -355.324434579 Ry :2PP002: 2P* -332.849579453 Ry :2P 002: 2P -312.674640148 Ry :3S 002: 3S -70.068691132 Ry :3PP002: 3P* -60.830831852 Ry :3P 002: 3P -57.070524019 Ry :3DD002: 3D* -40.782391063 Ry :3D 002: 3D -39.996108658 Ry :4S 002: 4S -11.268106122 Ry :4PP002: 4P* -8.094344853 Ry :4P 002: 4P -7.380907549 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851192 0.000000 14883.084483 14888.935675 :RTO002: 2 114.719650 0.000000 226135.406069 226250.125719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002075 :DIS : CHARGE DISTANCE ( 0.0014044 for atom 1 spin 1) 0.0008060 :BIG check (qbig,qrms,qtot) 0.468D-03 0.710D-03 0.806D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001100 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003688 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 1.0003 Expected 0.0121 Next 0.0103 All 1.0016 :INFO : Bounds 0.505D-01 0.200D+00 0.971D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 1.000 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.505D-01 0.103D-01 :DIRP : |BROYD|= 0.730D-04 |PRATT|= 0.139D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.111D-02 ANGLE= 113.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274636 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE338:338. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18022 *10**21 V / m**2 V20 TOT/SRF= -0.15608 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 0.09011 0.00000 0.00000 0.09011 0.00000 0.00000 0.00000 0.09011 0.00000 0.00000 0.09011 0.00000 0.00000 0.00000 -0.18022 0.00000 0.00000 -0.18022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34492 *10**21 V / m**2 V20 TOT/SRF= -7.22691 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 4.17246 0.00000 0.00000 4.17246 0.00000 0.00000 0.00000 4.17246 0.00000 0.00000 4.17246 0.00000 0.00000 0.00000 -8.34492 0.00000 0.00000 -8.34492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.541 0.000 0.000 806.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393203E-03 :DEN : DENSITY INTEGRALS = -12809.129379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48848 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48848 -0.73341 v5,v5c,v5x 0.12972 0.64113 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267473 -3.5267473 -3.5195102 -3.5195102 -3.5188105 :EIG00006: -3.5172085 -2.2576695 -2.2576444 -2.2564318 -2.2563427 :EIG00011: -2.2562022 -2.2562022 -2.2559582 -2.2559582 -2.2548594 :EIG00016: -2.2548174 -0.4891510 -0.3861505 0.0061099 0.1531728 :EIG00021: 0.1883234 0.1883234 0.2062839 0.2769446 0.2769446 :EIG00026: 0.2864864 0.3180482 0.3729595 0.3902296 0.3902296 :EIG00031: 0.4166632 0.4578255 0.5917439 0.5917439 0.6902234 :EIG00036: 0.7937626 0.7969094 0.8609918 0.8609918 0.8678834 :EIG00041: 1.1336150 1.1476857 1.1560735 1.3370600 1.3370600 :EIG00046: 1.3715227 1.4053430 1.4335796 1.4335796 1.4611639 :EIG00051: 1.5466235 1.5466235 1.6408208 1.6982509 1.7050212 :EIG00056: 1.7050212 1.7077777 1.7302443 1.7628938 1.8656194 :EIG00061: 1.9274597 1.9274597 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156087 0.210938 2.00000000 :BAN00023: 23 0.181743 0.225327 2.00000000 :BAN00024: 24 0.209848 0.292120 2.00000000 :BAN00025: 25 0.240124 0.292120 2.00000000 :BAN00026: 26 0.240706 0.323436 2.00000000 :BAN00027: 27 0.265943 0.330111 2.00000000 :BAN00028: 28 0.274262 0.372969 1.96367652 :BAN00029: 29 0.315825 0.401139 1.88488503 :BAN00030: 30 0.316886 0.414294 1.81844122 :BAN00031: 31 0.347460 0.472018 0.21544079 :BAN00032: 32 0.348021 0.485311 0.11755644 :BAN00033: 33 0.421830 0.591744 0.00000000 :BAN00034: 34 0.421937 0.591744 0.00000000 :BAN00035: 35 0.678622 0.857567 0.00000000 :BAN00036: 36 0.679951 0.877383 0.00000000 :BAN00037: 37 0.699788 0.914847 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.493963 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502041 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047522584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418464650 Ry :2S 001: 2S -59.342975560 Ry :2PP001: 2P* -51.045077834 Ry :2P 001: 2P -50.127665871 Ry :3S 001: 3S -6.015197159 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.744 0.000 0.000 -854.744 :1S 002: 1S -2322.268173983 Ry :2S 002: 2S -355.324432781 Ry :2PP002: 2P* -332.849577520 Ry :2P 002: 2P -312.674638255 Ry :3S 002: 3S -70.068690560 Ry :3PP002: 3P* -60.830831229 Ry :3P 002: 3P -57.070523446 Ry :3DD002: 3D* -40.782390342 Ry :3D 002: 3D -39.996107955 Ry :4S 002: 4S -11.268106704 Ry :4PP002: 4P* -8.094345471 Ry :4P 002: 4P -7.380908201 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851196 0.000000 14883.084495 14888.935691 :RTO002: 2 114.719763 0.000000 226135.405886 226250.125649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002162 :DIS : CHARGE DISTANCE ( 0.0014183 for atom 1 spin 1) 0.0008173 :BIG check (qbig,qrms,qtot) 0.473D-03 0.717D-03 0.817D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37562 DISTAN 0.0001101 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003714 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 1.0037 Expected 0.0103 Next 0.0104 All 1.0068 :INFO : Bounds 0.501D-01 0.200D+00 0.959D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.061 RED 1.004 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.501D-01 0.104D-01 :DIRP : |BROYD|= 0.365D-05 |PRATT|= 0.139D-03 ANGLE= 70.5 DEGREES :DIRB : |BROYD|= 0.105D-04 |PRATT|= 0.111D-02 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274633 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE339:339. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18029 *10**21 V / m**2 V20 TOT/SRF= -0.15613 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 0.09014 0.00000 0.00000 0.09014 0.00000 0.00000 0.00000 0.09014 0.00000 0.00000 0.09014 0.00000 0.00000 0.00000 -0.18029 0.00000 0.00000 -0.18029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34504 *10**21 V / m**2 V20 TOT/SRF= -7.22701 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 4.17252 0.00000 0.00000 4.17252 0.00000 0.00000 0.00000 4.17252 0.00000 0.00000 4.17252 0.00000 0.00000 0.00000 -8.34504 0.00000 0.00000 -8.34504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.509 0.000 0.000 806.509 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393193E-03 :DEN : DENSITY INTEGRALS = -12809.129394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48848 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48848 -0.73341 v5,v5c,v5x 0.12971 0.64113 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70145 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267475 -3.5267475 -3.5195104 -3.5195104 -3.5188103 :EIG00006: -3.5172083 -2.2576693 -2.2576442 -2.2564316 -2.2563425 :EIG00011: -2.2562020 -2.2562020 -2.2559580 -2.2559580 -2.2548592 :EIG00016: -2.2548172 -0.4891509 -0.3861503 0.0061099 0.1531727 :EIG00021: 0.1883234 0.1883234 0.2062837 0.2769446 0.2769446 :EIG00026: 0.2864864 0.3180483 0.3729592 0.3902296 0.3902296 :EIG00031: 0.4166629 0.4578254 0.5917439 0.5917439 0.6902235 :EIG00036: 0.7937626 0.7969094 0.8609918 0.8609918 0.8678836 :EIG00041: 1.1336150 1.1476856 1.1560734 1.3370600 1.3370600 :EIG00046: 1.3715227 1.4053430 1.4335796 1.4335796 1.4611640 :EIG00051: 1.5466234 1.5466234 1.6408207 1.6982509 1.7050212 :EIG00056: 1.7050212 1.7077777 1.7302443 1.7628938 1.8656194 :EIG00061: 1.9274597 1.9274597 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156087 0.210938 2.00000000 :BAN00023: 23 0.181743 0.225327 2.00000000 :BAN00024: 24 0.209848 0.292120 2.00000000 :BAN00025: 25 0.240124 0.292120 2.00000000 :BAN00026: 26 0.240706 0.323437 2.00000000 :BAN00027: 27 0.265943 0.330111 2.00000000 :BAN00028: 28 0.274262 0.372968 1.96367621 :BAN00029: 29 0.315825 0.401139 1.88488729 :BAN00030: 30 0.316886 0.414294 1.81844092 :BAN00031: 31 0.347460 0.472018 0.21543941 :BAN00032: 32 0.348021 0.485311 0.11755617 :BAN00033: 33 0.421830 0.591744 0.00000000 :BAN00034: 34 0.421937 0.591744 0.00000000 :BAN00035: 35 0.678622 0.857567 0.00000000 :BAN00036: 36 0.679951 0.877383 0.00000000 :BAN00037: 37 0.699788 0.914847 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.493839 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.502060 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047520903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418464660 Ry :2S 001: 2S -59.342975647 Ry :2PP001: 2P* -51.045077911 Ry :2P 001: 2P -50.127665949 Ry :3S 001: 3S -6.015197299 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.721 0.000 0.000 -854.721 :1S 002: 1S -2322.268173794 Ry :2S 002: 2S -355.324432582 Ry :2PP002: 2P* -332.849577324 Ry :2P 002: 2P -312.674638057 Ry :3S 002: 3S -70.068690344 Ry :3PP002: 3P* -60.830831014 Ry :3P 002: 3P -57.070523230 Ry :3DD002: 3D* -40.782390128 Ry :3D 002: 3D -39.996107741 Ry :4S 002: 4S -11.268106498 Ry :4PP002: 4P* -8.094345268 Ry :4P 002: 4P -7.380908001 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851196 0.000000 14883.084492 14888.935688 :RTO002: 2 114.719752 0.000000 226135.405895 226250.125647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726504 :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 = 0.0014173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002156 :DIS : CHARGE DISTANCE ( 0.0014173 for atom 1 spin 1) 0.0008165 :BIG check (qbig,qrms,qtot) 0.472D-03 0.717D-03 0.816D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37561 DISTAN 0.0001100 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003711 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9994 Expected 0.0104 Next 0.0091 All 0.9993 :INFO : Bounds 0.502D-01 0.200D+00 0.110D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 0.999 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.502D-01 0.906D-02 :DIRP : |BROYD|= 0.421D-04 |PRATT|= 0.141D-03 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.111D-02 ANGLE= 122.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274634 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE340:340. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17960 *10**21 V / m**2 V20 TOT/SRF= -0.15553 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 0.08980 0.00000 0.00000 0.08980 0.00000 0.00000 0.00000 0.08980 0.00000 0.00000 0.08980 0.00000 0.00000 0.00000 -0.17960 0.00000 0.00000 -0.17960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34412 *10**21 V / m**2 V20 TOT/SRF= -7.22622 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 4.17206 0.00000 0.00000 4.17206 0.00000 0.00000 0.00000 4.17206 0.00000 0.00000 4.17206 0.00000 0.00000 0.00000 -8.34412 0.00000 0.00000 -8.34412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.859 0.000 0.000 806.859 :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 0.4393360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393360E-03 :DEN : DENSITY INTEGRALS = -12809.129283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22189 -0.48847 -0.73341 v5,v5c,v5x 0.12972 0.64114 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70146 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267455 -3.5267455 -3.5195084 -3.5195084 -3.5188127 :EIG00006: -3.5172107 -2.2576708 -2.2576457 -2.2564331 -2.2563440 :EIG00011: -2.2562035 -2.2562035 -2.2559595 -2.2559595 -2.2548607 :EIG00016: -2.2548187 -0.4891519 -0.3861516 0.0061103 0.1531740 :EIG00021: 0.1883226 0.1883226 0.2062856 0.2769438 0.2769438 :EIG00026: 0.2864854 0.3180468 0.3729617 0.3902292 0.3902292 :EIG00031: 0.4166652 0.4578263 0.5917434 0.5917434 0.6902228 :EIG00036: 0.7937629 0.7969088 0.8609924 0.8609924 0.8678823 :EIG00041: 1.1336152 1.1476863 1.1560736 1.3370595 1.3370595 :EIG00046: 1.3715230 1.4053430 1.4335796 1.4335796 1.4611629 :EIG00051: 1.5466237 1.5466237 1.6408217 1.6982506 1.7050211 :EIG00056: 1.7050211 1.7077771 1.7302447 1.7628942 1.8656196 :EIG00061: 1.9274598 1.9274598 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156088 0.210939 2.00000000 :BAN00023: 23 0.181742 0.225326 2.00000000 :BAN00024: 24 0.209848 0.292119 2.00000000 :BAN00025: 25 0.240124 0.292119 2.00000000 :BAN00026: 26 0.240706 0.323435 2.00000000 :BAN00027: 27 0.265943 0.330111 2.00000000 :BAN00028: 28 0.274262 0.372971 1.96367856 :BAN00029: 29 0.315825 0.401138 1.88486636 :BAN00030: 30 0.316887 0.414294 1.81844442 :BAN00031: 31 0.347459 0.472018 0.21545248 :BAN00032: 32 0.348021 0.485311 0.11755818 :BAN00033: 33 0.421830 0.591743 0.00000000 :BAN00034: 34 0.421937 0.591743 0.00000000 :BAN00035: 35 0.678622 0.857568 0.00000000 :BAN00036: 36 0.679951 0.877383 0.00000000 :BAN00037: 37 0.699788 0.914847 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86672 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1901 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.495074 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.501882 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047546467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418465935 Ry :2S 001: 2S -59.342975992 Ry :2PP001: 2P* -51.045078376 Ry :2P 001: 2P -50.127666403 Ry :3S 001: 3S -6.015196690 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.981 0.000 0.000 -854.981 :1S 002: 1S -2322.268174104 Ry :2S 002: 2S -355.324433185 Ry :2PP002: 2P* -332.849577862 Ry :2P 002: 2P -312.674638614 Ry :3S 002: 3S -70.068691519 Ry :3PP002: 3P* -60.830832165 Ry :3P 002: 3P -57.070524403 Ry :3DD002: 3D* -40.782391233 Ry :3D 002: 3D -39.996108855 Ry :4S 002: 4S -11.268108016 Ry :4PP002: 4P* -8.094346779 Ry :4P 002: 4P -7.380909509 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851197 0.000000 14883.084569 14888.935767 :RTO002: 2 114.719854 0.000000 226135.405667 226250.125521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002201 :DIS : CHARGE DISTANCE ( 0.0014227 for atom 1 spin 1) 0.0008214 :BIG check (qbig,qrms,qtot) 0.474D-03 0.720D-03 0.821D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37563 DISTAN 0.0001107 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003734 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0061 Expected 0.0091 Next 0.0083 All 1.0062 :INFO : Bounds 0.499D-01 0.200D+00 0.121D+02 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 1.006 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.499D-01 0.826D-02 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.142D-03 ANGLE= 138.8 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.111D-02 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.122 0.000 0.000 -48.122 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.122 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.122000000 partial forces ------- FeTe.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17896 *10**21 V / m**2 V20 TOT/SRF= -0.15499 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 0.08948 0.00000 0.00000 0.08948 0.00000 0.00000 0.00000 0.08948 0.00000 0.00000 0.08948 0.00000 0.00000 0.00000 -0.17896 0.00000 0.00000 -0.17896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.34333 *10**21 V / m**2 V20 TOT/SRF= -7.22553 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 4.17166 0.00000 0.00000 4.17166 0.00000 0.00000 0.00000 4.17166 0.00000 0.00000 4.17166 0.00000 0.00000 0.00000 -8.34333 0.00000 0.00000 -8.34333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.776 0.000 0.000 806.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393373E-03 :DEN : DENSITY INTEGRALS = -12809.129359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48847 0.64114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22188 -0.48847 -0.73341 v5,v5c,v5x 0.12972 0.64114 -0.51142 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71234 -0.70146 v5,v5c,v5x 0.01089 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267433 -3.5267433 -3.5195061 -3.5195061 -3.5188136 :EIG00006: -3.5172116 -2.2576705 -2.2576454 -2.2564327 -2.2563436 :EIG00011: -2.2562032 -2.2562032 -2.2559593 -2.2559593 -2.2548605 :EIG00016: -2.2548185 -0.4891517 -0.3861514 0.0061105 0.1531755 :EIG00021: 0.1883229 0.1883229 0.2062876 0.2769442 0.2769442 :EIG00026: 0.2864851 0.3180466 0.3729640 0.3902295 0.3902295 :EIG00031: 0.4166676 0.4578262 0.5917436 0.5917436 0.6902231 :EIG00036: 0.7937636 0.7969086 0.8609927 0.8609927 0.8678820 :EIG00041: 1.1336151 1.1476863 1.1560735 1.3370597 1.3370597 :EIG00046: 1.3715228 1.4053431 1.4335796 1.4335796 1.4611630 :EIG00051: 1.5466238 1.5466238 1.6408214 1.6982503 1.7050211 :EIG00056: 1.7050211 1.7077773 1.7302451 1.7628943 1.8656196 :EIG00061: 1.9274600 1.9274600 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156088 0.210939 2.00000000 :BAN00023: 23 0.181743 0.225326 2.00000000 :BAN00024: 24 0.209848 0.292119 2.00000000 :BAN00025: 25 0.240125 0.292119 2.00000000 :BAN00026: 26 0.240707 0.323435 2.00000000 :BAN00027: 27 0.265945 0.330111 2.00000000 :BAN00028: 28 0.274263 0.372973 1.96368121 :BAN00029: 29 0.315826 0.401139 1.88485081 :BAN00030: 30 0.316888 0.414294 1.81844562 :BAN00031: 31 0.347460 0.472018 0.21546210 :BAN00032: 32 0.348021 0.485311 0.11756026 :BAN00033: 33 0.421831 0.591744 0.00000000 :BAN00034: 34 0.421938 0.591744 0.00000000 :BAN00035: 35 0.678622 0.857568 0.00000000 :BAN00036: 36 0.679951 0.877384 0.00000000 :BAN00037: 37 0.699789 0.914847 0.00000000 Energy to separate low and high energystates: -0.04389 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86673 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5194 6.2607 0.0328 2.1655 4.3539 0.0000 1.3536 1.1900 1.2980 2.4190 0.0000 Q-s-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 -3.4856 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1825 6.2011 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.495878 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: 1.2769 1.7564 9.9766 0.0152 0.6056 1.1508 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 -0.4422 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 0.1501 1.7419 0.1777 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.501942 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.047510981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418464782 Ry :2S 001: 2S -59.342974513 Ry :2PP001: 2P* -51.045076931 Ry :2P 001: 2P -50.127664955 Ry :3S 001: 3S -6.015195440 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.919 0.000 0.000 -854.919 :1S 002: 1S -2322.268174179 Ry :2S 002: 2S -355.324433190 Ry :2PP002: 2P* -332.849577883 Ry :2P 002: 2P -312.674638631 Ry :3S 002: 3S -70.068691364 Ry :3PP002: 3P* -60.830832016 Ry :3P 002: 3P -57.070524248 Ry :3DD002: 3D* -40.782391098 Ry :3D 002: 3D -39.996108717 Ry :4S 002: 4S -11.268107753 Ry :4PP002: 4P* -8.094346515 Ry :4P 002: 4P -7.380909245 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851195 0.000000 14883.084578 14888.935774 :RTO002: 2 114.719831 0.000000 226135.405683 226250.125513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4002392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2717164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0252817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002212 :DIS : CHARGE DISTANCE ( 0.0014291 for atom 1 spin 1) 0.0008251 :BIG check (qbig,qrms,qtot) 0.476D-03 0.723D-03 0.825D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37563 DISTAN 0.0001113 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003750 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0049 Expected 0.0083 Next 0.2514 All 1.0043 :INFO : Bounds 0.497D-01 0.200D+00 0.398D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 5.649 RED 1.005 PRED 0.008 NEXT 0.251 :INFO : DMIXM and Projections 0.497D-01 0.251D+00 :DIRP : |BROYD|= 0.362D-02 |PRATT|= 0.194D-03 ANGLE= 47.0 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.112D-02 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.143 0.000 0.000 -48.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.143000000 partial forces ------- FeTe.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29460 *10**21 V / m**2 V20 TOT/SRF= -0.25513 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 0.14730 0.00000 0.00000 0.14730 0.00000 0.00000 0.00000 0.14730 0.00000 0.00000 0.14730 0.00000 0.00000 0.00000 -0.29460 0.00000 0.00000 -0.29460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.49104 *10**21 V / m**2 V20 TOT/SRF= -7.35346 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 4.24552 0.00000 0.00000 4.24552 0.00000 0.00000 0.00000 4.24552 0.00000 0.00000 4.24552 0.00000 0.00000 0.00000 -8.49104 0.00000 0.00000 -8.49104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.655 0.000 0.000 802.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389864E-03 :DEN : DENSITY INTEGRALS = -12809.123926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48887 0.64109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22226 -0.48887 -0.73339 v5,v5c,v5x 0.12971 0.64109 -0.51138 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01088 0.71228 -0.70140 v5,v5c,v5x 0.01088 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271752 -3.5271752 -3.5199401 -3.5199401 -3.5186023 :EIG00006: -3.5170002 -2.2576350 -2.2576099 -2.2563999 -2.2563109 :EIG00011: -2.2561572 -2.2561572 -2.2559132 -2.2559132 -2.2548098 :EIG00016: -2.2547679 -0.4891368 -0.3861244 0.0060613 0.1528872 :EIG00021: 0.1883042 0.1883042 0.2058837 0.2769294 0.2769294 :EIG00026: 0.2865559 0.3181365 0.3724918 0.3901992 0.3901992 :EIG00031: 0.4161920 0.4577899 0.5917436 0.5917436 0.6902107 :EIG00036: 0.7936256 0.7969661 0.8609039 0.8609039 0.8679840 :EIG00041: 1.1336000 1.1476554 1.1560861 1.3370497 1.3370497 :EIG00046: 1.3715428 1.4053375 1.4335876 1.4335876 1.4612004 :EIG00051: 1.5465868 1.5465868 1.6407782 1.6982968 1.7050267 :EIG00056: 1.7050267 1.7077739 1.7301676 1.7628263 1.8655908 :EIG00061: 1.9274449 1.9274449 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155987 0.210844 2.00000000 :BAN00023: 23 0.181741 0.225301 2.00000000 :BAN00024: 24 0.209821 0.292094 2.00000000 :BAN00025: 25 0.239986 0.292094 2.00000000 :BAN00026: 26 0.240576 0.323481 2.00000000 :BAN00027: 27 0.265717 0.330127 2.00000000 :BAN00028: 28 0.274177 0.372501 1.96319427 :BAN00029: 29 0.315673 0.401111 1.88813162 :BAN00030: 30 0.316637 0.414268 1.81810533 :BAN00031: 31 0.347408 0.471961 0.21342086 :BAN00032: 32 0.347969 0.485266 0.11714792 :BAN00033: 33 0.421713 0.591744 0.00000000 :BAN00034: 34 0.421822 0.591744 0.00000000 :BAN00035: 35 0.678593 0.857538 0.00000000 :BAN00036: 36 0.679925 0.877350 0.00000000 :BAN00037: 37 0.699689 0.914804 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273249 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5193 6.2617 0.0328 2.1654 4.3539 0.0000 1.3526 1.1922 1.2993 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: 0.0800 -0.4410 6.0621 -3.4858 0.0596 -0.4572 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: 0.3701 0.1296 0.4573 0.1824 6.2021 0.3025 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.322113 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9766 0.0152 0.6055 1.1505 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 -2.1056 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: 0.1264 0.1500 1.7415 0.1777 0.0543 0.2613 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.505942 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.051683775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5619881987 = 26.1277726343 sum_i Sigma_oo(i)*n(i)/2= 81.6249263524 *n/2= 81.6772769435 :EORB -0.751933642356 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418664493 Ry :2S 001: 2S -59.343221323 Ry :2PP001: 2P* -51.045318703 Ry :2P 001: 2P -50.127907153 Ry :3S 001: 3S -6.015422023 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.902 0.000 0.000 -851.902 :1S 002: 1S -2322.268109536 Ry :2S 002: 2S -355.324369210 Ry :2PP002: 2P* -332.849513503 Ry :2P 002: 2P -312.674574360 Ry :3S 002: 3S -70.068634181 Ry :3PP002: 3P* -60.830774541 Ry :3P 002: 3P -57.070467087 Ry :3DD002: 3D* -40.782332886 Ry :3D 002: 3D -39.996050618 Ry :4S 002: 4S -11.268061374 Ry :4PP002: 4P* -8.094300993 Ry :4P 002: 4P -7.380864398 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851399 0.000000 14883.080731 14888.932131 :RTO002: 2 114.717561 0.000000 226135.408329 226250.125890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3991376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250648 :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 = 0.0002169 :DIS : CHARGE DISTANCE ( 0.0003472 for atom 1 spin 1) 0.0002821 :BIG check (qbig,qrms,qtot) 0.116D-03 0.205D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37493 DISTAN 0.0000658 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000816 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.4456 Expected 0.2514 Next 0.9857 All 0.2345 :INFO : Bounds 0.993D-01 0.200D+00 0.101D+00 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 5.183 RED 0.446 PRED 0.251 NEXT 0.986 :INFO : DMIXM and Projections 0.993D-01 0.986D+00 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.211D-03 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.655D-03 |PRATT|= 0.524D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.274877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.247 0.000 0.000 -49.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.247 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.247000000 partial forces ------- FeTe.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30003 *10**21 V / m**2 V20 TOT/SRF= -0.25984 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 0.15002 0.00000 0.00000 0.15002 0.00000 0.00000 0.00000 0.15002 0.00000 0.00000 0.15002 0.00000 0.00000 0.00000 -0.30003 0.00000 0.00000 -0.30003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.48900 *10**21 V / m**2 V20 TOT/SRF= -7.35169 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 4.24450 0.00000 0.00000 4.24450 0.00000 0.00000 0.00000 4.24450 0.00000 0.00000 4.24450 0.00000 0.00000 0.00000 -8.48900 0.00000 0.00000 -8.48900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.076 0.000 0.000 803.076 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389300E-03 :DEN : DENSITY INTEGRALS = -12809.122847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48885 0.64109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22226 -0.48885 -0.73340 v5,v5c,v5x 0.12970 0.64109 -0.51139 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01087 0.71228 -0.70141 v5,v5c,v5x 0.01087 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271747 -3.5271747 -3.5199396 -3.5199396 -3.5185856 :EIG00006: -3.5169834 -2.2576494 -2.2576243 -2.2564143 -2.2563253 :EIG00011: -2.2561704 -2.2561704 -2.2559263 -2.2559263 -2.2548224 :EIG00016: -2.2547804 -0.4891391 -0.3861280 0.0060641 0.1528903 :EIG00021: 0.1883112 0.1883112 0.2058870 0.2769331 0.2769331 :EIG00026: 0.2865654 0.3181476 0.3724920 0.3902041 0.3902041 :EIG00031: 0.4161924 0.4577887 0.5917423 0.5917423 0.6902126 :EIG00036: 0.7936272 0.7969676 0.8609063 0.8609063 0.8679844 :EIG00041: 1.1336031 1.1476546 1.1560846 1.3370527 1.3370527 :EIG00046: 1.3715365 1.4053329 1.4335824 1.4335824 1.4611998 :EIG00051: 1.5465869 1.5465869 1.6407852 1.6982957 1.7050265 :EIG00056: 1.7050265 1.7077768 1.7301658 1.7628363 1.8655945 :EIG00061: 1.9274434 1.9274434 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155989 0.210845 2.00000000 :BAN00023: 23 0.181743 0.225300 2.00000000 :BAN00024: 24 0.209822 0.292100 2.00000000 :BAN00025: 25 0.239993 0.292100 2.00000000 :BAN00026: 26 0.240583 0.323493 2.00000000 :BAN00027: 27 0.265723 0.330132 2.00000000 :BAN00028: 28 0.274186 0.372501 1.96319495 :BAN00029: 29 0.315681 0.401115 1.88817621 :BAN00030: 30 0.316643 0.414272 1.81808714 :BAN00031: 31 0.347419 0.471963 0.21339445 :BAN00032: 32 0.347980 0.485268 0.11714726 :BAN00033: 33 0.421718 0.591742 0.00000000 :BAN00034: 34 0.421827 0.591742 0.00000000 :BAN00035: 35 0.678596 0.857539 0.00000000 :BAN00036: 36 0.679928 0.877351 0.00000000 :BAN00037: 37 0.699689 0.914808 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86645 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2652 0.0328 2.1652 4.3536 0.0000 1.3510 1.1994 1.2990 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: 0.0800 -0.4410 6.0621 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4568 0.1822 6.2056 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.048879 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025696 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7547 9.9765 0.0152 0.6049 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: 1.1505 -0.3969 0.0145 -0.4421 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: 0.1263 0.1498 1.7402 0.1775 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.444107 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055238161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418653988 Ry :2S 001: 2S -59.343219613 Ry :2PP001: 2P* -51.045316058 Ry :2P 001: 2P -50.127904589 Ry :3S 001: 3S -6.015416738 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.235 0.000 0.000 -852.235 :1S 002: 1S -2322.268124085 Ry :2S 002: 2S -355.324383783 Ry :2PP002: 2P* -332.849528038 Ry :2P 002: 2P -312.674588905 Ry :3S 002: 3S -70.068649279 Ry :3PP002: 3P* -60.830789623 Ry :3P 002: 3P -57.070482179 Ry :3DD002: 3D* -40.782347915 Ry :3D 002: 3D -39.996065653 Ry :4S 002: 4S -11.268075821 Ry :4PP002: 4P* -8.094315304 Ry :4P 002: 4P -7.380878611 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849755 0.000000 14883.081124 14888.930879 :RTO002: 2 114.704805 0.000000 226135.408237 226250.113043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2756152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725535 :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 = 0.0021107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015083 :DIS : CHARGE DISTANCE ( 0.0021107 for atom 1 spin 1) 0.0018095 :BIG check (qbig,qrms,qtot) 0.704D-03 0.130D-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 7.37507 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004727 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 4.7186 Expected 0.9857 Next 0.1807 All 5.4847 :INFO : Bounds 0.497D-01 0.200D+00 0.554D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 5.060 RED 4.719 PRED 0.986 NEXT 0.181 :INFO : DMIXM and Projections 0.497D-01 0.181D+00 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.340D-03 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.418D-03 |PRATT|= 0.143D-02 ANGLE= 70.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.159 0.000 0.000 -49.159 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 -49.159 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 -49.159000000 partial forces ------- FeTe.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29611 *10**21 V / m**2 V20 TOT/SRF= -0.25644 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 0.14806 0.00000 0.00000 0.14806 0.00000 0.00000 0.00000 0.14806 0.00000 0.00000 0.14806 0.00000 0.00000 0.00000 -0.29611 0.00000 0.00000 -0.29611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.49020 *10**21 V / m**2 V20 TOT/SRF= -7.35273 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 4.24510 0.00000 0.00000 4.24510 0.00000 0.00000 0.00000 4.24510 0.00000 0.00000 4.24510 0.00000 0.00000 0.00000 -8.49020 0.00000 0.00000 -8.49020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.762 0.000 0.000 802.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4446008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4389793E-03 :DEN : DENSITY INTEGRALS = -12809.123118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48886 0.64109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22225 -0.48886 -0.73340 v5,v5c,v5x 0.12971 0.64109 -0.51138 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01088 0.71228 -0.70140 v5,v5c,v5x 0.01088 0.71228 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271708 -3.5271708 -3.5199357 -3.5199357 -3.5185931 :EIG00006: -3.5169910 -2.2576444 -2.2576193 -2.2564093 -2.2563203 :EIG00011: -2.2561661 -2.2561661 -2.2559220 -2.2559220 -2.2548185 :EIG00016: -2.2547765 -0.4891384 -0.3861268 0.0060628 0.1528913 :EIG00021: 0.1883090 0.1883090 0.2058891 0.2769319 0.2769319 :EIG00026: 0.2865615 0.3181432 0.3724963 0.3902029 0.3902029 :EIG00031: 0.4161964 0.4577884 0.5917429 0.5917429 0.6902115 :EIG00036: 0.7936271 0.7969669 0.8609055 0.8609055 0.8679840 :EIG00041: 1.1336011 1.1476552 1.1560852 1.3370519 1.3370519 :EIG00046: 1.3715391 1.4053349 1.4335846 1.4335846 1.4612003 :EIG00051: 1.5465863 1.5465863 1.6407798 1.6982954 1.7050262 :EIG00056: 1.7050262 1.7077757 1.7301671 1.7628298 1.8655924 :EIG00061: 1.9274449 1.9274449 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155989 0.210845 2.00000000 :BAN00023: 23 0.181743 0.225301 2.00000000 :BAN00024: 24 0.209821 0.292098 2.00000000 :BAN00025: 25 0.239992 0.292098 2.00000000 :BAN00026: 26 0.240582 0.323488 2.00000000 :BAN00027: 27 0.265723 0.330130 2.00000000 :BAN00028: 28 0.274183 0.372506 1.96319941 :BAN00029: 29 0.315680 0.401114 1.88813072 :BAN00030: 30 0.316643 0.414271 1.81809693 :BAN00031: 31 0.347416 0.471963 0.21342109 :BAN00032: 32 0.347977 0.485268 0.11715185 :BAN00033: 33 0.421717 0.591743 0.00000000 :BAN00034: 34 0.421827 0.591743 0.00000000 :BAN00035: 35 0.678595 0.857538 0.00000000 :BAN00036: 36 0.679927 0.877350 0.00000000 :BAN00037: 37 0.699690 0.914806 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86645 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2652 0.0328 2.1652 4.3536 0.0000 1.3510 1.1993 1.2990 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: 0.0800 -0.4410 6.0621 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4568 0.1822 6.2056 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.052052 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7547 9.9765 0.0152 0.6049 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: 1.1505 -0.3969 0.0145 -0.4421 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: 0.1263 0.1498 1.7402 0.1775 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.444804 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055161918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418658204 Ry :2S 001: 2S -59.343217688 Ry :2PP001: 2P* -51.045314805 Ry :2P 001: 2P -50.127903278 Ry :3S 001: 3S -6.015416249 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.994 0.000 0.000 -851.994 :1S 002: 1S -2322.268123928 Ry :2S 002: 2S -355.324382804 Ry :2PP002: 2P* -332.849527252 Ry :2P 002: 2P -312.674588062 Ry :3S 002: 3S -70.068646420 Ry :3PP002: 3P* -60.830786840 Ry :3P 002: 3P -57.070479321 Ry :3DD002: 3D* -40.782345290 Ry :3D 002: 3D -39.996063000 Ry :4S 002: 4S -11.268071376 Ry :4PP002: 4P* -8.094310830 Ry :4P 002: 4P -7.380874104 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849796 0.000000 14883.080955 14888.930751 :RTO002: 2 114.704567 0.000000 226135.408399 226250.112966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2756273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0233552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015333 :DIS : CHARGE DISTANCE ( 0.0021201 for atom 1 spin 1) 0.0018267 :BIG check (qbig,qrms,qtot) 0.707D-03 0.131D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37497 DISTAN 0.0002184 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004697 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9988 Expected 0.1807 Next 0.1138 All 0.9942 :INFO : Bounds 0.499D-01 0.200D+00 0.878D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.939 RED 0.999 PRED 0.181 NEXT 0.114 :INFO : DMIXM and Projections 0.499D-01 0.114D+00 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.335D-03 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.143D-02 ANGLE= 90.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.232 0.000 0.000 -49.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.232000000 partial forces ------- FeTe.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30943 *10**21 V / m**2 V20 TOT/SRF= -0.26798 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 0.15472 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 -0.30943 0.00000 0.00000 -0.30943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.45282 *10**21 V / m**2 V20 TOT/SRF= -7.32036 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 4.22641 0.00000 0.00000 4.22641 0.00000 0.00000 0.00000 4.22641 0.00000 0.00000 4.22641 0.00000 0.00000 0.00000 -8.45282 0.00000 0.00000 -8.45282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.253 0.000 0.000 806.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4386008E-03 :DEN : DENSITY INTEGRALS = -12809.121305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48878 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22224 -0.48878 -0.73346 v5,v5c,v5x 0.12969 0.64111 -0.51142 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70144 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271394 -3.5271394 -3.5199044 -3.5199044 -3.5185772 :EIG00006: -3.5169751 -2.2576912 -2.2576661 -2.2564557 -2.2563666 :EIG00011: -2.2562087 -2.2562087 -2.2559647 -2.2559647 -2.2548587 :EIG00016: -2.2548168 -0.4891460 -0.3861405 0.0060823 0.1529278 :EIG00021: 0.1883245 0.1883245 0.2059337 0.2769404 0.2769404 :EIG00026: 0.2865753 0.3181565 0.3725328 0.3902134 0.3902134 :EIG00031: 0.4162347 0.4577973 0.5917352 0.5917352 0.6902223 :EIG00036: 0.7936500 0.7969611 0.8609270 0.8609270 0.8679687 :EIG00041: 1.1336203 1.1476541 1.1560768 1.3370596 1.3370596 :EIG00046: 1.3715142 1.4053185 1.4335643 1.4335643 1.4611897 :EIG00051: 1.5465979 1.5465979 1.6408359 1.6982902 1.7050275 :EIG00056: 1.7050275 1.7077841 1.7301679 1.7628993 1.8656155 :EIG00061: 1.9274324 1.9274324 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156012 0.210861 2.00000000 :BAN00023: 23 0.181745 0.225296 2.00000000 :BAN00024: 24 0.209828 0.292113 2.00000000 :BAN00025: 25 0.240022 0.292113 2.00000000 :BAN00026: 26 0.240611 0.323506 2.00000000 :BAN00027: 27 0.265759 0.330141 2.00000000 :BAN00028: 28 0.274211 0.372542 1.96323319 :BAN00029: 29 0.315710 0.401123 1.88797127 :BAN00030: 30 0.316677 0.414280 1.81807898 :BAN00031: 31 0.347441 0.471971 0.21354090 :BAN00032: 32 0.348001 0.485274 0.11717566 :BAN00033: 33 0.421737 0.591735 0.00000000 :BAN00034: 34 0.421845 0.591735 0.00000000 :BAN00035: 35 0.678609 0.857550 0.00000000 :BAN00036: 36 0.679941 0.877365 0.00000000 :BAN00037: 37 0.699698 0.914824 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.275925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2651 0.0328 2.1652 4.3536 0.0000 1.3510 1.1992 1.2990 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2055 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.056106 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7548 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7403 0.1775 0.0543 0.2610 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.438419 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055304438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418601673 Ry :2S 001: 2S -59.343206796 Ry :2PP001: 2P* -51.045298961 Ry :2P 001: 2P -50.127887862 Ry :3S 001: 3S -6.015392546 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.638 0.000 0.000 -854.638 :1S 002: 1S -2322.268135402 Ry :2S 002: 2S -355.324401012 Ry :2PP002: 2P* -332.849543933 Ry :2P 002: 2P -312.674605193 Ry :3S 002: 3S -70.068679102 Ry :3PP002: 3P* -60.830818940 Ry :3P 002: 3P -57.070511993 Ry :3DD002: 3D* -40.782376212 Ry :3D 002: 3D -39.996094130 Ry :4S 002: 4S -11.268115550 Ry :4PP002: 4P* -8.094355111 Ry :4P 002: 4P -7.380918548 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849430 0.000000 14883.083251 14888.932681 :RTO002: 2 114.706934 0.000000 226135.406605 226250.113539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3964036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012700 :DIS : CHARGE DISTANCE ( 0.0019385 for atom 1 spin 1) 0.0016042 :BIG check (qbig,qrms,qtot) 0.646D-03 0.116D-02 0.160D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37603 DISTAN 0.0002101 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004527 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9629 Expected 0.1138 Next 0.1065 All 0.9637 :INFO : Bounds 0.518D-01 0.200D+00 0.939D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.827 RED 0.963 PRED 0.114 NEXT 0.106 :INFO : DMIXM and Projections 0.518D-01 0.106D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.327D-03 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.386D-03 |PRATT|= 0.143D-02 ANGLE= 113.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.385 0.000 0.000 -48.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.385000000 partial forces ------- FeTe.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.31121 *10**21 V / m**2 V20 TOT/SRF= -0.26952 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 0.15561 0.00000 0.00000 0.15561 0.00000 0.00000 0.00000 0.15561 0.00000 0.00000 0.15561 0.00000 0.00000 0.00000 -0.31121 0.00000 0.00000 -0.31121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.44907 *10**21 V / m**2 V20 TOT/SRF= -7.31711 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 4.22453 0.00000 0.00000 4.22453 0.00000 0.00000 0.00000 4.22453 0.00000 0.00000 4.22453 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 806.655 0.000 0.000 806.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385555E-03 :DEN : DENSITY INTEGRALS = -12809.120881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48879 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22225 -0.48879 -0.73346 v5,v5c,v5x 0.12969 0.64112 -0.51143 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70144 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271541 -3.5271541 -3.5199193 -3.5199193 -3.5185898 :EIG00006: -3.5169878 -2.2576895 -2.2576644 -2.2564540 -2.2563649 :EIG00011: -2.2562069 -2.2562069 -2.2559629 -2.2559629 -2.2548568 :EIG00016: -2.2548148 -0.4891454 -0.3861398 0.0060824 0.1529208 :EIG00021: 0.1883174 0.1883174 0.2059227 0.2769359 0.2769359 :EIG00026: 0.2865670 0.3181465 0.3725193 0.3902067 0.3902067 :EIG00031: 0.4162211 0.4577992 0.5917325 0.5917325 0.6902226 :EIG00036: 0.7936479 0.7969585 0.8609266 0.8609266 0.8679673 :EIG00041: 1.1336209 1.1476530 1.1560759 1.3370579 1.3370579 :EIG00046: 1.3715144 1.4053182 1.4335641 1.4335641 1.4611890 :EIG00051: 1.5465988 1.5465988 1.6408431 1.6982911 1.7050282 :EIG00056: 1.7050282 1.7077824 1.7301659 1.7629061 1.8656166 :EIG00061: 1.9274291 1.9274291 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156010 0.210859 2.00000000 :BAN00023: 23 0.181741 0.225294 2.00000000 :BAN00024: 24 0.209826 0.292106 2.00000000 :BAN00025: 25 0.240012 0.292106 2.00000000 :BAN00026: 26 0.240601 0.323496 2.00000000 :BAN00027: 27 0.265750 0.330135 2.00000000 :BAN00028: 28 0.274202 0.372529 1.96321954 :BAN00029: 29 0.315699 0.401117 1.88801744 :BAN00030: 30 0.316665 0.414275 1.81808135 :BAN00031: 31 0.347429 0.471966 0.21352026 :BAN00032: 32 0.347990 0.485270 0.11716141 :BAN00033: 33 0.421727 0.591733 0.00000000 :BAN00034: 34 0.421836 0.591733 0.00000000 :BAN00035: 35 0.678608 0.857551 0.00000000 :BAN00036: 36 0.679939 0.877366 0.00000000 :BAN00037: 37 0.699696 0.914823 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86646 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2651 0.0328 2.1652 4.3536 0.0000 1.3510 1.1992 1.2990 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2055 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.055684 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7548 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7403 0.1775 0.0543 0.2610 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.438578 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055588971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418615944 Ry :2S 001: 2S -59.343225922 Ry :2PP001: 2P* -51.045317599 Ry :2P 001: 2P -50.127906541 Ry :3S 001: 3S -6.015407269 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.930 0.000 0.000 -854.930 :1S 002: 1S -2322.268130251 Ry :2S 002: 2S -355.324396405 Ry :2PP002: 2P* -332.849539213 Ry :2P 002: 2P -312.674600508 Ry :3S 002: 3S -70.068675565 Ry :3PP002: 3P* -60.830815358 Ry :3P 002: 3P -57.070508460 Ry :3DD002: 3D* -40.782372547 Ry :3D 002: 3D -39.996090481 Ry :4S 002: 4S -11.268113406 Ry :4PP002: 4P* -8.094353037 Ry :4P 002: 4P -7.380916534 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849454 0.000000 14883.083581 14888.933034 :RTO002: 2 114.706965 0.000000 226135.406443 226250.113408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3963141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012939 :DIS : CHARGE DISTANCE ( 0.0020078 for atom 1 spin 1) 0.0016508 :BIG check (qbig,qrms,qtot) 0.669D-03 0.119D-02 0.165D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002149 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004647 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 1.0246 Expected 0.1065 Next 0.1001 All 1.0262 :INFO : Bounds 0.505D-01 0.200D+00 0.999D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.723 RED 1.025 PRED 0.106 NEXT 0.100 :INFO : DMIXM and Projections 0.505D-01 0.100D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.319D-03 ANGLE= 124.1 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.143D-02 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.275 0.000 0.000 -48.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.275000000 partial forces ------- FeTe.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.31307 *10**21 V / m**2 V20 TOT/SRF= -0.27113 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 0.15654 0.00000 0.00000 0.15654 0.00000 0.00000 0.00000 0.15654 0.00000 0.00000 0.15654 0.00000 0.00000 0.00000 -0.31307 0.00000 0.00000 -0.31307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.44812 *10**21 V / m**2 V20 TOT/SRF= -7.31629 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 4.22406 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 -8.44812 0.00000 0.00000 -8.44812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.871 0.000 0.000 806.871 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385301E-03 :DEN : DENSITY INTEGRALS = -12809.120823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48880 0.64113 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22227 -0.48880 -0.73347 v5,v5c,v5x 0.12970 0.64113 -0.51143 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01086 0.71231 -0.70144 v5,v5c,v5x 0.01086 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271721 -3.5271721 -3.5199373 -3.5199373 -3.5186007 :EIG00006: -3.5169987 -2.2576833 -2.2576582 -2.2564477 -2.2563586 :EIG00011: -2.2562009 -2.2562009 -2.2559569 -2.2559569 -2.2548507 :EIG00016: -2.2548088 -0.4891441 -0.3861378 0.0060808 0.1529098 :EIG00021: 0.1883095 0.1883095 0.2059068 0.2769312 0.2769312 :EIG00026: 0.2865592 0.3181369 0.3725015 0.3901997 0.3901997 :EIG00031: 0.4162031 0.4578010 0.5917313 0.5917313 0.6902219 :EIG00036: 0.7936439 0.7969570 0.8609241 0.8609241 0.8679678 :EIG00041: 1.1336206 1.1476520 1.1560760 1.3370552 1.3370552 :EIG00046: 1.3715169 1.4053196 1.4335659 1.4335659 1.4611888 :EIG00051: 1.5465994 1.5465994 1.6408472 1.6982934 1.7050292 :EIG00056: 1.7050292 1.7077799 1.7301640 1.7629083 1.8656159 :EIG00061: 1.9274265 1.9274265 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156007 0.210855 2.00000000 :BAN00023: 23 0.181738 0.225293 2.00000000 :BAN00024: 24 0.209824 0.292099 2.00000000 :BAN00025: 25 0.240000 0.292099 2.00000000 :BAN00026: 26 0.240590 0.323486 2.00000000 :BAN00027: 27 0.265737 0.330130 2.00000000 :BAN00028: 28 0.274191 0.372511 1.96320112 :BAN00029: 29 0.315685 0.401111 1.88809276 :BAN00030: 30 0.316650 0.414269 1.81808345 :BAN00031: 31 0.347416 0.471961 0.21347845 :BAN00032: 32 0.347977 0.485266 0.11714422 :BAN00033: 33 0.421716 0.591731 0.00000000 :BAN00034: 34 0.421825 0.591731 0.00000000 :BAN00035: 35 0.678606 0.857551 0.00000000 :BAN00036: 36 0.679938 0.877365 0.00000000 :BAN00037: 37 0.699692 0.914821 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86645 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2652 0.0328 2.1652 4.3536 0.0000 1.3510 1.1993 1.2990 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2056 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.053896 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7547 9.9765 0.0152 0.6049 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7402 0.1775 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.439195 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055836377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418630069 Ry :2S 001: 2S -59.343242824 Ry :2PP001: 2P* -51.045334183 Ry :2P 001: 2P -50.127923153 Ry :3S 001: 3S -6.015423275 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.076 0.000 0.000 -855.076 :1S 002: 1S -2322.268121662 Ry :2S 002: 2S -355.324388117 Ry :2PP002: 2P* -332.849530872 Ry :2P 002: 2P -312.674592183 Ry :3S 002: 3S -70.068667764 Ry :3PP002: 3P* -60.830807536 Ry :3P 002: 3P -57.070500664 Ry :3DD002: 3D* -40.782364689 Ry :3D 002: 3D -39.996082632 Ry :4S 002: 4S -11.268106747 Ry :4PP002: 4P* -8.094346473 Ry :4P 002: 4P -7.380910043 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849519 0.000000 14883.083686 14888.933205 :RTO002: 2 114.706828 0.000000 226135.406347 226250.113175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2755829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013390 :DIS : CHARGE DISTANCE ( 0.0020908 for atom 1 spin 1) 0.0017149 :BIG check (qbig,qrms,qtot) 0.697D-03 0.124D-02 0.171D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002205 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004789 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 1.0283 Expected 0.1001 Next 0.0969 All 1.0304 :INFO : Bounds 0.490D-01 0.200D+00 0.103D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 1.028 PRED 0.100 NEXT 0.097 :INFO : DMIXM and Projections 0.490D-01 0.969D-01 :DIRP : |BROYD|= 0.671D-04 |PRATT|= 0.311D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.143D-02 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.205 0.000 0.000 -48.205 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.205 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.205000000 partial forces ------- FeTe.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.31098 *10**21 V / m**2 V20 TOT/SRF= -0.26931 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 0.15549 0.00000 0.00000 0.15549 0.00000 0.00000 0.00000 0.15549 0.00000 0.00000 0.15549 0.00000 0.00000 0.00000 -0.31098 0.00000 0.00000 -0.31098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.44780 *10**21 V / m**2 V20 TOT/SRF= -7.31601 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 4.22390 0.00000 0.00000 4.22390 0.00000 0.00000 0.00000 4.22390 0.00000 0.00000 4.22390 0.00000 0.00000 0.00000 -8.44780 0.00000 0.00000 -8.44780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.747 0.000 0.000 806.747 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4435944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385464E-03 :DEN : DENSITY INTEGRALS = -12809.120503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48879 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22226 -0.48879 -0.73347 v5,v5c,v5x 0.12969 0.64112 -0.51143 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71231 -0.70144 v5,v5c,v5x 0.01087 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271644 -3.5271644 -3.5199296 -3.5199296 -3.5186016 :EIG00006: -3.5169996 -2.2576873 -2.2576622 -2.2564518 -2.2563627 :EIG00011: -2.2562048 -2.2562048 -2.2559607 -2.2559607 -2.2548546 :EIG00016: -2.2548126 -0.4891448 -0.3861391 0.0060818 0.1529160 :EIG00021: 0.1883116 0.1883116 0.2059152 0.2769322 0.2769322 :EIG00026: 0.2865596 0.3181378 0.3725103 0.3902013 0.3902013 :EIG00031: 0.4162118 0.4577996 0.5917302 0.5917302 0.6902224 :EIG00036: 0.7936459 0.7969562 0.8609260 0.8609260 0.8679665 :EIG00041: 1.1336200 1.1476522 1.1560752 1.3370569 1.3370569 :EIG00046: 1.3715153 1.4053183 1.4335644 1.4335644 1.4611889 :EIG00051: 1.5465987 1.5465987 1.6408449 1.6982913 1.7050284 :EIG00056: 1.7050284 1.7077810 1.7301646 1.7629077 1.8656164 :EIG00061: 1.9274275 1.9274275 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156009 0.210856 2.00000000 :BAN00023: 23 0.181738 0.225293 2.00000000 :BAN00024: 24 0.209824 0.292101 2.00000000 :BAN00025: 25 0.240005 0.292101 2.00000000 :BAN00026: 26 0.240594 0.323487 2.00000000 :BAN00027: 27 0.265743 0.330130 2.00000000 :BAN00028: 28 0.274195 0.372520 1.96321105 :BAN00029: 29 0.315690 0.401113 1.88803881 :BAN00030: 30 0.316656 0.414271 1.81808529 :BAN00031: 31 0.347419 0.471962 0.21351288 :BAN00032: 32 0.347980 0.485266 0.11715197 :BAN00033: 33 0.421719 0.591730 0.00000000 :BAN00034: 34 0.421828 0.591730 0.00000000 :BAN00035: 35 0.678606 0.857550 0.00000000 :BAN00036: 36 0.679938 0.877365 0.00000000 :BAN00037: 37 0.699694 0.914822 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86646 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2652 0.0328 2.1652 4.3536 0.0000 1.3510 1.1992 1.2990 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2056 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.056233 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7548 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7403 0.1775 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.438939 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055794096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418631253 Ry :2S 001: 2S -59.343241704 Ry :2PP001: 2P* -51.045333401 Ry :2P 001: 2P -50.127922340 Ry :3S 001: 3S -6.015418493 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.994 0.000 0.000 -854.994 :1S 002: 1S -2322.268127952 Ry :2S 002: 2S -355.324394061 Ry :2PP002: 2P* -332.849536883 Ry :2P 002: 2P -312.674598174 Ry :3S 002: 3S -70.068673093 Ry :3PP002: 3P* -60.830812892 Ry :3P 002: 3P -57.070505991 Ry :3DD002: 3D* -40.782370092 Ry :3D 002: 3D -39.996088025 Ry :4S 002: 4S -11.268111083 Ry :4PP002: 4P* -8.094350739 Ry :4P 002: 4P -7.380914254 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849472 0.000000 14883.083761 14888.933233 :RTO002: 2 114.706889 0.000000 226135.406450 226250.113339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2755447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013188 :DIS : CHARGE DISTANCE ( 0.0020614 for atom 1 spin 1) 0.0016901 :BIG check (qbig,qrms,qtot) 0.687D-03 0.122D-02 0.169D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0002171 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004726 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.9859 Expected 0.0969 Next 0.0981 All 0.9868 :INFO : Bounds 0.497D-01 0.200D+00 0.102D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.534 RED 0.986 PRED 0.097 NEXT 0.098 :INFO : DMIXM and Projections 0.497D-01 0.981D-01 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.304D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.759D-04 |PRATT|= 0.142D-02 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.247 0.000 0.000 -48.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.247 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.247000000 partial forces ------- FeTe.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.31002 *10**21 V / m**2 V20 TOT/SRF= -0.26848 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 0.15501 0.00000 0.00000 0.15501 0.00000 0.00000 0.00000 0.15501 0.00000 0.00000 0.15501 0.00000 0.00000 0.00000 -0.31002 0.00000 0.00000 -0.31002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.44757 *10**21 V / m**2 V20 TOT/SRF= -7.31581 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 4.22378 0.00000 0.00000 4.22378 0.00000 0.00000 0.00000 4.22378 0.00000 0.00000 4.22378 0.00000 0.00000 0.00000 -8.44757 0.00000 0.00000 -8.44757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.691 0.000 0.000 806.691 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385535E-03 :DEN : DENSITY INTEGRALS = -12809.120347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48878 0.64112 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22225 -0.48878 -0.73347 v5,v5c,v5x 0.12969 0.64112 -0.51143 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71231 -0.70144 v5,v5c,v5x 0.01087 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271609 -3.5271609 -3.5199262 -3.5199262 -3.5186022 :EIG00006: -3.5170001 -2.2576892 -2.2576641 -2.2564536 -2.2563645 :EIG00011: -2.2562066 -2.2562066 -2.2559625 -2.2559625 -2.2548564 :EIG00016: -2.2548144 -0.4891452 -0.3861396 0.0060822 0.1529188 :EIG00021: 0.1883125 0.1883125 0.2059190 0.2769326 0.2769326 :EIG00026: 0.2865597 0.3181380 0.3725143 0.3902019 0.3902019 :EIG00031: 0.4162157 0.4577990 0.5917297 0.5917297 0.6902226 :EIG00036: 0.7936468 0.7969558 0.8609269 0.8609269 0.8679658 :EIG00041: 1.1336197 1.1476524 1.1560748 1.3370576 1.3370576 :EIG00046: 1.3715145 1.4053177 1.4335637 1.4335637 1.4611890 :EIG00051: 1.5465984 1.5465984 1.6408439 1.6982903 1.7050281 :EIG00056: 1.7050281 1.7077815 1.7301649 1.7629075 1.8656166 :EIG00061: 1.9274278 1.9274278 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156010 0.210857 2.00000000 :BAN00023: 23 0.181739 0.225293 2.00000000 :BAN00024: 24 0.209823 0.292102 2.00000000 :BAN00025: 25 0.240006 0.292102 2.00000000 :BAN00026: 26 0.240596 0.323488 2.00000000 :BAN00027: 27 0.265746 0.330130 2.00000000 :BAN00028: 28 0.274196 0.372524 1.96321555 :BAN00029: 29 0.315692 0.401113 1.88801414 :BAN00030: 30 0.316659 0.414271 1.81808615 :BAN00031: 31 0.347421 0.471963 0.21352874 :BAN00032: 32 0.347982 0.485266 0.11715542 :BAN00033: 33 0.421720 0.591730 0.00000000 :BAN00034: 34 0.421829 0.591730 0.00000000 :BAN00035: 35 0.678606 0.857550 0.00000000 :BAN00036: 36 0.679937 0.877365 0.00000000 :BAN00037: 37 0.699694 0.914822 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86646 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.276046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5188 6.2652 0.0328 2.1652 4.3536 0.0000 1.3510 1.1992 1.2990 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2056 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.057319 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7548 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7403 0.1775 0.0543 0.2610 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.438823 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055777349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418631927 Ry :2S 001: 2S -59.343241396 Ry :2PP001: 2P* -51.045333241 Ry :2P 001: 2P -50.127922167 Ry :3S 001: 3S -6.015416426 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.956 0.000 0.000 -854.956 :1S 002: 1S -2322.268130890 Ry :2S 002: 2S -355.324396831 Ry :2PP002: 2P* -332.849539685 Ry :2P 002: 2P -312.674600966 Ry :3S 002: 3S -70.068675563 Ry :3PP002: 3P* -60.830815375 Ry :3P 002: 3P -57.070508459 Ry :3DD002: 3D* -40.782372598 Ry :3D 002: 3D -39.996090527 Ry :4S 002: 4S -11.268113088 Ry :4PP002: 4P* -8.094352712 Ry :4P 002: 4P -7.380916201 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849451 0.000000 14883.083801 14888.933251 :RTO002: 2 114.706917 0.000000 226135.406496 226250.113413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3962646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2755277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013096 :DIS : CHARGE DISTANCE ( 0.0020485 for atom 1 spin 1) 0.0016791 :BIG check (qbig,qrms,qtot) 0.683D-03 0.122D-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 7.37618 DISTAN 0.0002157 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004698 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.9936 Expected 0.0981 Next 0.0909 All 0.9940 :INFO : Bounds 0.500D-01 0.200D+00 0.110D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.448 RED 0.994 PRED 0.098 NEXT 0.091 :INFO : DMIXM and Projections 0.500D-01 0.909D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.298D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.353D-03 |PRATT|= 0.142D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.265 0.000 0.000 -48.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.265000000 partial forces ------- FeTe.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.30666 *10**21 V / m**2 V20 TOT/SRF= -0.26558 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 0.15333 0.00000 0.00000 0.15333 0.00000 0.00000 0.00000 0.15333 0.00000 0.00000 0.15333 0.00000 0.00000 0.00000 -0.30666 0.00000 0.00000 -0.30666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.44580 *10**21 V / m**2 V20 TOT/SRF= -7.31428 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 4.22290 0.00000 0.00000 4.22290 0.00000 0.00000 0.00000 4.22290 0.00000 0.00000 4.22290 0.00000 0.00000 0.00000 -8.44580 0.00000 0.00000 -8.44580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.166 0.000 0.000 806.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4436451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385993E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4385993E-03 :DEN : DENSITY INTEGRALS = -12809.119937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48877 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22223 -0.48877 -0.73346 v5,v5c,v5x 0.12968 0.64111 -0.51142 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71230 -0.70144 v5,v5c,v5x 0.01087 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271510 -3.5271510 -3.5199163 -3.5199163 -3.5186019 :EIG00006: -3.5169999 -2.2576925 -2.2576674 -2.2564570 -2.2563679 :EIG00011: -2.2562102 -2.2562102 -2.2559662 -2.2559662 -2.2548602 :EIG00016: -2.2548182 -0.4891451 -0.3861399 0.0060828 0.1529268 :EIG00021: 0.1883166 0.1883166 0.2059296 0.2769350 0.2769350 :EIG00026: 0.2865608 0.3181402 0.3725257 0.3902047 0.3902047 :EIG00031: 0.4162264 0.4577959 0.5917290 0.5917290 0.6902240 :EIG00036: 0.7936496 0.7969552 0.8609288 0.8609288 0.8679654 :EIG00041: 1.1336183 1.1476519 1.1560733 1.3370607 1.3370607 :EIG00046: 1.3715119 1.4053161 1.4335616 1.4335616 1.4611908 :EIG00051: 1.5465970 1.5465970 1.6408388 1.6982874 1.7050271 :EIG00056: 1.7050271 1.7077838 1.7301655 1.7629058 1.8656166 :EIG00061: 1.9274291 1.9274291 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156012 0.210858 2.00000000 :BAN00023: 23 0.181740 0.225295 2.00000000 :BAN00024: 24 0.209823 0.292105 2.00000000 :BAN00025: 25 0.240012 0.292105 2.00000000 :BAN00026: 26 0.240601 0.323491 2.00000000 :BAN00027: 27 0.265754 0.330130 2.00000000 :BAN00028: 28 0.274202 0.372535 1.96322875 :BAN00029: 29 0.315699 0.401116 1.88794919 :BAN00030: 30 0.316667 0.414274 1.81808738 :BAN00031: 31 0.347426 0.471964 0.21356931 :BAN00032: 32 0.347986 0.485267 0.11716536 :BAN00033: 33 0.421723 0.591729 0.00000000 :BAN00034: 34 0.421832 0.591729 0.00000000 :BAN00035: 35 0.678605 0.857549 0.00000000 :BAN00036: 36 0.679937 0.877364 0.00000000 :BAN00037: 37 0.699696 0.914824 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2651 0.0328 2.1652 4.3536 0.0000 1.3510 1.1992 1.2989 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: 0.0800 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1295 0.4567 0.1823 6.2055 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.059898 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7548 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1263 0.1498 1.7403 0.1775 0.0543 0.2610 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.438876 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055671115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418630459 Ry :2S 001: 2S -59.343237925 Ry :2PP001: 2P* -51.045330051 Ry :2P 001: 2P -50.127918952 Ry :3S 001: 3S -6.015409856 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.571 0.000 0.000 -854.571 :1S 002: 1S -2322.268144221 Ry :2S 002: 2S -355.324408178 Ry :2PP002: 2P* -332.849551449 Ry :2P 002: 2P -312.674612606 Ry :3S 002: 3S -70.068683228 Ry :3PP002: 3P* -60.830823196 Ry :3P 002: 3P -57.070516129 Ry :3DD002: 3D* -40.782380710 Ry :3D 002: 3D -39.996098584 Ry :4S 002: 4S -11.268117295 Ry :4PP002: 4P* -8.094356795 Ry :4P 002: 4P -7.380920172 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849385 0.000000 14883.083870 14888.933254 :RTO002: 2 114.706842 0.000000 226135.406680 226250.113522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3963182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2754753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0234834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012879 :DIS : CHARGE DISTANCE ( 0.0020117 for atom 1 spin 1) 0.0016498 :BIG check (qbig,qrms,qtot) 0.671D-03 0.119D-02 0.165D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37611 DISTAN 0.0002102 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004612 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9783 Expected 0.0909 Next 0.0423 All 0.9813 :INFO : Bounds 0.509D-01 0.200D+00 0.237D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.368 RED 0.978 PRED 0.091 NEXT 0.042 :INFO : DMIXM and Projections 0.509D-01 0.423D-01 :DIRP : |BROYD|= 0.850D-03 |PRATT|= 0.291D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.142D-02 ANGLE= 69.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.405 0.000 0.000 -48.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.405000000 partial forces ------- FeTe.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.29335 *10**21 V / m**2 V20 TOT/SRF= -0.25405 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 0.14667 0.00000 0.00000 0.14667 0.00000 0.00000 0.00000 0.14667 0.00000 0.00000 0.14667 0.00000 0.00000 0.00000 -0.29335 0.00000 0.00000 -0.29335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43132 *10**21 V / m**2 V20 TOT/SRF= -7.30174 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 4.21566 0.00000 0.00000 4.21566 0.00000 0.00000 0.00000 4.21566 0.00000 0.00000 4.21566 0.00000 0.00000 0.00000 -8.43132 0.00000 0.00000 -8.43132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.822 0.000 0.000 802.822 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4388812E-03 :DEN : DENSITY INTEGRALS = -12809.118857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48873 0.64103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22218 -0.48873 -0.73345 v5,v5c,v5x 0.12963 0.64103 -0.51140 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01087 0.71229 -0.70142 v5,v5c,v5x 0.01087 0.71229 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271221 -3.5271221 -3.5198873 -3.5198873 -3.5185921 :EIG00006: -3.5169901 -2.2576911 -2.2576660 -2.2564563 -2.2563673 :EIG00011: -2.2562136 -2.2562136 -2.2559695 -2.2559695 -2.2548650 :EIG00016: -2.2548230 -0.4891394 -0.3861329 0.0060806 0.1529502 :EIG00021: 0.1883361 0.1883361 0.2059592 0.2769482 0.2769482 :EIG00026: 0.2865671 0.3181531 0.3725589 0.3902182 0.3902182 :EIG00031: 0.4162547 0.4577802 0.5917317 0.5917317 0.6902316 :EIG00036: 0.7936589 0.7969559 0.8609321 0.8609321 0.8679714 :EIG00041: 1.1336115 1.1476458 1.1560667 1.3370741 1.3370741 :EIG00046: 1.3715009 1.4053127 1.4335548 1.4335548 1.4612056 :EIG00051: 1.5465901 1.5465901 1.6408131 1.6982793 1.7050252 :EIG00056: 1.7050252 1.7077945 1.7301667 1.7628960 1.8656135 :EIG00061: 1.9274331 1.9274331 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156015 0.210857 2.00000000 :BAN00023: 23 0.181751 0.225305 2.00000000 :BAN00024: 24 0.209824 0.292123 2.00000000 :BAN00025: 25 0.240031 0.292123 2.00000000 :BAN00026: 26 0.240619 0.323506 2.00000000 :BAN00027: 27 0.265781 0.330132 2.00000000 :BAN00028: 28 0.274222 0.372568 1.96326918 :BAN00029: 29 0.315721 0.401130 1.88778720 :BAN00030: 30 0.316693 0.414291 1.81808545 :BAN00031: 31 0.347447 0.471970 0.21366365 :BAN00032: 32 0.348007 0.485271 0.11719451 :BAN00033: 33 0.421734 0.591732 0.00000000 :BAN00034: 34 0.421843 0.591732 0.00000000 :BAN00035: 35 0.678602 0.857542 0.00000000 :BAN00036: 36 0.679933 0.877360 0.00000000 :BAN00037: 37 0.699697 0.914831 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86649 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.275822 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5188 6.2650 0.0328 2.1652 4.3536 0.0000 1.3510 1.1991 1.2989 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: 0.0799 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3700 0.1296 0.4567 0.1823 6.2054 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.064777 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.025883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2768 1.7549 9.9765 0.0152 0.6050 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: 1.1505 -0.3969 0.0145 -0.4422 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: 0.1263 0.1498 1.7404 0.1775 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.441099 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055058136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418603732 Ry :2S 001: 2S -59.343212664 Ry :2PP001: 2P* -51.045304464 Ry :2P 001: 2P -50.127893397 Ry :3S 001: 3S -6.015387439 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.056 0.000 0.000 -852.056 :1S 002: 1S -2322.268212704 Ry :2S 002: 2S -355.324462111 Ry :2PP002: 2P* -332.849608470 Ry :2P 002: 2P -312.674668713 Ry :3S 002: 3S -70.068710017 Ry :3PP002: 3P* -60.830851129 Ry :3P 002: 3P -57.070542975 Ry :3DD002: 3D* -40.782410786 Ry :3D 002: 3D -39.996128266 Ry :4S 002: 4S -11.268121754 Ry :4PP002: 4P* -8.094360715 Ry :4P 002: 4P -7.380923541 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849167 0.000000 14883.083912 14888.933079 :RTO002: 2 114.705809 0.000000 226135.407332 226250.113141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3965222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2753035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0235531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012474 :DIS : CHARGE DISTANCE ( 0.0019067 for atom 1 spin 1) 0.0015771 :BIG check (qbig,qrms,qtot) 0.636D-03 0.114D-02 0.158D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001895 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0004328 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9202 Expected 0.0423 Next 0.2182 All 0.9369 :INFO : Bounds 0.543D-01 0.200D+00 0.458D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 0.920 PRED 0.042 NEXT 0.218 :INFO : DMIXM and Projections 0.543D-01 0.218D+00 :DIRP : |BROYD|= 0.410D-02 |PRATT|= 0.292D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.142D-02 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.234 0.000 0.000 -49.234 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.234 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.234000000 partial forces ------- FeTe.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40869E+00 :EFG001: EFG = -0.16436 *10**21 V / m**2 V20 TOT/SRF= -0.14234 0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08218 0.00000 0.00000 0.08218 0.00000 0.00000 0.00000 0.08218 0.00000 0.00000 0.08218 0.00000 0.00000 0.00000 -0.16436 0.00000 0.00000 -0.16436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10652E+00 :EFG002: EFG = -8.39470 *10**21 V / m**2 V20 TOT/SRF= -7.27003 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 4.19735 0.00000 0.00000 4.19735 0.00000 0.00000 0.00000 4.19735 0.00000 0.00000 4.19735 0.00000 0.00000 0.00000 -8.39470 0.00000 0.00000 -8.39470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.562 0.000 0.000 794.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4400383E-03 :DEN : DENSITY INTEGRALS = -12809.104248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48805 0.64065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22147 -0.48805 -0.73343 v5,v5c,v5x 0.12934 0.64065 -0.51131 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01091 0.71230 -0.70139 v5,v5c,v5x 0.01091 0.71230 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5266324 -3.5266324 -3.5193962 -3.5193962 -3.5186216 :EIG00006: -3.5170197 -2.2579010 -2.2578759 -2.2566654 -2.2565765 :EIG00011: -2.2564186 -2.2564186 -2.2561746 -2.2561746 -2.2550712 :EIG00016: -2.2550293 -0.4891781 -0.3861969 0.0061336 0.1533265 :EIG00021: 0.1884747 0.1884747 0.2064713 0.2770195 0.2770195 :EIG00026: 0.2866070 0.3182187 0.3731101 0.3903233 0.3903233 :EIG00031: 0.4167937 0.4577016 0.5916852 0.5916852 0.6902618 :EIG00036: 0.7937865 0.7969186 0.8610403 0.8610403 0.8679009 :EIG00041: 1.1335782 1.1476629 1.1560244 1.3371719 1.3371719 :EIG00046: 1.3714104 1.4052458 1.4334725 1.4334725 1.4612158 :EIG00051: 1.5465540 1.5465540 1.6406758 1.6981599 1.7049813 :EIG00056: 1.7049813 1.7078628 1.7302104 1.7628579 1.8656362 :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 0.156128 0.210928 2.00000000 :BAN00023: 23 0.181790 0.225330 2.00000000 :BAN00024: 24 0.209833 0.292244 2.00000000 :BAN00025: 25 0.240294 0.292244 2.00000000 :BAN00026: 26 0.240871 0.323616 2.00000000 :BAN00027: 27 0.266144 0.330156 2.00000000 :BAN00028: 28 0.274453 0.373119 1.96390181 :BAN00029: 29 0.316018 0.401230 1.88450920 :BAN00030: 30 0.317072 0.414397 1.81819051 :BAN00031: 31 0.347647 0.472036 0.21572302 :BAN00032: 32 0.348207 0.485310 0.11767546 :BAN00033: 33 0.421919 0.591685 0.00000000 :BAN00034: 34 0.422025 0.591685 0.00000000 :BAN00035: 35 0.678594 0.857515 0.00000000 :BAN00036: 36 0.679919 0.877348 0.00000000 :BAN00037: 37 0.699789 0.914897 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86686 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273485 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5186 6.2630 0.0328 2.1652 4.3534 0.0000 1.3517 1.1969 1.2978 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4855 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3699 0.1297 0.4567 0.1824 6.2035 0.3027 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.205479 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027099 :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 9.9765 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: 1.1508 -0.3970 0.0144 -0.4423 9.9223 -2.2564 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: 0.1260 0.1499 1.7416 0.1776 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.428184 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.051344476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6173533822 = 26.1340045473 sum_i Sigma_oo(i)*n(i)/2= 81.6645312204 *n/2= 81.7222809109 :EORB -0.75041057154 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418587230 Ry :2S 001: 2S -59.343067778 Ry :2PP001: 2P* -51.045177726 Ry :2P 001: 2P -50.127765026 Ry :3S 001: 3S -6.015071695 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.381 0.000 0.000 -846.381 :1S 002: 1S -2322.268579744 Ry :2S 002: 2S -355.324802836 Ry :2PP002: 2P* -332.849954464 Ry :2P 002: 2P -312.675013117 Ry :3S 002: 3S -70.069002954 Ry :3PP002: 3P* -60.831146116 Ry :3P 002: 3P -57.070835802 Ry :3DD002: 3D* -40.782709498 Ry :3D 002: 3D -39.996426235 Ry :4S 002: 4S -11.268350614 Ry :4PP002: 4P* -8.094585696 Ry :4P 002: 4P -7.381145370 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846610 0.000000 14883.087559 14888.934169 :RTO002: 2 114.708497 0.000000 226135.412549 226250.121046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3987610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2729674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001585 :DIS : CHARGE DISTANCE ( 0.0001585 for atom 2 spin 1) 0.0001206 :BIG check (qbig,qrms,qtot) 0.528D-04 0.894D-04 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37386 DISTAN 0.0001007 :CHARG: CLM CHARGE TOTAL 4.78510 DISTAN 0.0000773 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.3965 Expected 0.2182 Next 0.9835 All 0.2017 :INFO : Bounds 0.109D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 0.396 PRED 0.218 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.265D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.536D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.276176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.819 0.000 0.000 -51.819 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 -51.819 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 -51.819000000 partial forces ------- FeTe.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.16362 *10**21 V / m**2 V20 TOT/SRF= -0.14170 0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08181 0.00000 0.00000 0.08181 0.00000 0.00000 0.00000 0.08181 0.00000 0.00000 0.08181 0.00000 0.00000 0.00000 -0.16362 0.00000 0.00000 -0.16362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10652E+00 :EFG002: EFG = -8.39460 *10**21 V / m**2 V20 TOT/SRF= -7.26994 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 4.19730 0.00000 0.00000 4.19730 0.00000 0.00000 0.00000 4.19730 0.00000 0.00000 4.19730 0.00000 0.00000 0.00000 -8.39460 0.00000 0.00000 -8.39460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.658 0.000 0.000 796.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401396E-03 :DEN : DENSITY INTEGRALS = -12809.105180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48806 0.64068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22148 -0.48806 -0.73343 v5,v5c,v5x 0.12936 0.64068 -0.51132 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01091 0.71230 -0.70139 v5,v5c,v5x 0.01091 0.71230 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5266392 -3.5266392 -3.5194031 -3.5194031 -3.5186355 :EIG00006: -3.5170336 -2.2578955 -2.2578703 -2.2566597 -2.2565708 :EIG00011: -2.2564127 -2.2564127 -2.2561687 -2.2561687 -2.2550655 :EIG00016: -2.2550235 -0.4891811 -0.3862004 0.0061338 0.1533204 :EIG00021: 0.1884647 0.1884647 0.2064629 0.2770124 0.2770124 :EIG00026: 0.2865994 0.3182079 0.3731038 0.3903168 0.3903168 :EIG00031: 0.4167865 0.4577085 0.5916836 0.5916836 0.6902567 :EIG00036: 0.7937822 0.7969163 0.8610395 0.8610395 0.8678972 :EIG00041: 1.1335787 1.1476658 1.1560267 1.3371660 1.3371660 :EIG00046: 1.3714165 1.4052482 1.4334758 1.4334758 1.4612101 :EIG00051: 1.5465557 1.5465557 1.6406801 1.6981618 1.7049815 :EIG00056: 1.7049815 1.7078573 1.7302105 1.7628564 1.8656355 :EIG00061: 1.9274892 1.9274892 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156127 0.210928 2.00000000 :BAN00023: 23 0.181785 0.225326 2.00000000 :BAN00024: 24 0.209832 0.292235 2.00000000 :BAN00025: 25 0.240285 0.292235 2.00000000 :BAN00026: 26 0.240862 0.323605 2.00000000 :BAN00027: 27 0.266135 0.330153 2.00000000 :BAN00028: 28 0.274443 0.373113 1.96389213 :BAN00029: 29 0.316008 0.401224 1.88450554 :BAN00030: 30 0.317063 0.414390 1.81820836 :BAN00031: 31 0.347636 0.472034 0.21572484 :BAN00032: 32 0.348196 0.485308 0.11766912 :BAN00033: 33 0.421913 0.591684 0.00000000 :BAN00034: 34 0.422019 0.591684 0.00000000 :BAN00035: 35 0.678594 0.857517 0.00000000 :BAN00036: 36 0.679919 0.877349 0.00000000 :BAN00037: 37 0.699789 0.914893 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86685 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2594 0.0328 2.1654 4.3536 0.0000 1.3558 1.1935 1.2983 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: 0.0799 -0.4411 6.0620 -3.4855 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1296 0.4570 0.1825 6.1998 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.347605 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028755 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7576 9.9765 0.0152 0.6059 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: 1.1508 -0.3970 0.0144 -0.4423 9.9223 -2.2564 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: 0.1262 0.1503 1.7432 0.1778 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451294 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048462763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418608766 Ry :2S 001: 2S -59.343082383 Ry :2PP001: 2P* -51.045193197 Ry :2P 001: 2P -50.127780418 Ry :3S 001: 3S -6.015080764 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.925 0.000 0.000 -847.925 :1S 002: 1S -2322.268545228 Ry :2S 002: 2S -355.324773505 Ry :2PP002: 2P* -332.849924000 Ry :2P 002: 2P -312.674982987 Ry :3S 002: 3S -70.068984076 Ry :3PP002: 3P* -60.831126794 Ry :3P 002: 3P -57.070816920 Ry :3DD002: 3D* -40.782689329 Ry :3D 002: 3D -39.996406221 Ry :4S 002: 4S -11.268342547 Ry :4PP002: 4P* -8.094578085 Ry :4P 002: 4P -7.381138159 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847930 0.000000 14883.087722 14888.935652 :RTO002: 2 114.721271 0.000000 226135.411524 226250.132795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4017710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2698072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014326 :DIS : CHARGE DISTANCE ( 0.0022274 for atom 1 spin 1) 0.0018300 :BIG check (qbig,qrms,qtot) 0.742D-03 0.132D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37394 DISTAN 0.0002346 :CHARG: CLM CHARGE TOTAL 4.78510 DISTAN 0.0004744 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 4.6427 Expected 0.9835 Next 0.1802 All 5.4620 :INFO : Bounds 0.508D-01 0.200D+00 0.555D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 4.643 PRED 0.983 NEXT 0.180 :INFO : DMIXM and Projections 0.508D-01 0.180D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.308D-03 ANGLE= 123.5 DEGREES :DIRB : |BROYD|= 0.305D-03 |PRATT|= 0.146D-02 ANGLE= 111.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.267 0.000 0.000 -51.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.267 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.267000000 partial forces ------- FeTe.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40869E+00 :EFG001: EFG = -0.16153 *10**21 V / m**2 V20 TOT/SRF= -0.13989 0.01052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.08077 0.00000 0.00000 0.08077 0.00000 0.00000 0.00000 0.08077 0.00000 0.00000 0.08077 0.00000 0.00000 0.00000 -0.16153 0.00000 0.00000 -0.16153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10651E+00 :EFG002: EFG = -8.39335 *10**21 V / m**2 V20 TOT/SRF= -7.26886 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 4.19668 0.00000 0.00000 4.19668 0.00000 0.00000 0.00000 4.19668 0.00000 0.00000 4.19668 0.00000 0.00000 0.00000 -8.39335 0.00000 0.00000 -8.39335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.499 0.000 0.000 795.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4401064E-03 :DEN : DENSITY INTEGRALS = -12809.104402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48804 0.64065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22146 -0.48804 -0.73343 v5,v5c,v5x 0.12934 0.64065 -0.51132 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01091 0.71230 -0.70139 v5,v5c,v5x 0.01091 0.71230 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5266242 -3.5266242 -3.5193880 -3.5193880 -3.5186280 :EIG00006: -3.5170261 -2.2579037 -2.2578785 -2.2566680 -2.2565791 :EIG00011: -2.2564209 -2.2564209 -2.2561769 -2.2561769 -2.2550736 :EIG00016: -2.2550316 -0.4891806 -0.3862003 0.0061352 0.1533323 :EIG00021: 0.1884732 0.1884732 0.2064792 0.2770178 0.2770178 :EIG00026: 0.2866048 0.3182155 0.3731198 0.3903228 0.3903228 :EIG00031: 0.4168028 0.4577036 0.5916835 0.5916835 0.6902601 :EIG00036: 0.7937876 0.7969167 0.8610426 0.8610426 0.8678973 :EIG00041: 1.1335781 1.1476648 1.1560246 1.3371712 1.3371712 :EIG00046: 1.3714111 1.4052453 1.4334721 1.4334721 1.4612130 :EIG00051: 1.5465543 1.5465543 1.6406760 1.6981583 1.7049805 :EIG00056: 1.7049805 1.7078617 1.7302115 1.7628575 1.8656368 :EIG00061: 1.9274906 1.9274906 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156130 0.210930 2.00000000 :BAN00023: 23 0.181789 0.225329 2.00000000 :BAN00024: 24 0.209833 0.292243 2.00000000 :BAN00025: 25 0.240296 0.292243 2.00000000 :BAN00026: 26 0.240873 0.323613 2.00000000 :BAN00027: 27 0.266148 0.330155 2.00000000 :BAN00028: 28 0.274454 0.373129 1.96391182 :BAN00029: 29 0.316020 0.401230 1.88443420 :BAN00030: 30 0.317077 0.414396 1.81820071 :BAN00031: 31 0.347647 0.472037 0.21576990 :BAN00032: 32 0.348207 0.485310 0.11768337 :BAN00033: 33 0.421921 0.591683 0.00000000 :BAN00034: 34 0.422026 0.591683 0.00000000 :BAN00035: 35 0.678594 0.857516 0.00000000 :BAN00036: 36 0.679919 0.877349 0.00000000 :BAN00037: 37 0.699791 0.914896 0.00000000 Energy to separate low and high energystates: -0.04386 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86686 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4498 6.5190 6.2593 0.0328 2.1654 4.3536 0.0000 1.3558 1.1934 1.2983 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: 0.0799 -0.4411 6.0620 -3.4855 0.0595 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1296 0.4570 0.1826 6.1998 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.349504 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028801 :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 9.9765 0.0152 0.6059 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: 1.1508 -0.3970 0.0144 -0.4423 9.9223 -2.2564 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: 0.1261 0.1503 1.7432 0.1778 0.0543 0.2614 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451030 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048292676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418595571 Ry :2S 001: 2S -59.343070688 Ry :2PP001: 2P* -51.045181366 Ry :2P 001: 2P -50.127768599 Ry :3S 001: 3S -6.015068345 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 847.081 0.000 0.000 -847.081 :1S 002: 1S -2322.268570492 Ry :2S 002: 2S -355.324795774 Ry :2PP002: 2P* -332.849946912 Ry :2P 002: 2P -312.675005709 Ry :3S 002: 3S -70.069000431 Ry :3PP002: 3P* -60.831143400 Ry :3P 002: 3P -57.070833273 Ry :3DD002: 3D* -40.782706412 Ry :3D 002: 3D -39.996423215 Ry :4S 002: 4S -11.268352374 Ry :4PP002: 4P* -8.094587603 Ry :4P 002: 4P -7.381147413 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847824 0.000000 14883.087745 14888.935569 :RTO002: 2 114.721276 0.000000 226135.412111 226250.133387 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4018641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2697146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0264713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014748 :DIS : CHARGE DISTANCE ( 0.0022906 for atom 1 spin 1) 0.0018827 :BIG check (qbig,qrms,qtot) 0.764D-03 0.136D-02 0.188D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37388 DISTAN 0.0002409 :CHARG: CLM CHARGE TOTAL 4.78510 DISTAN 0.0004862 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 1.0258 Expected 0.1802 Next 0.1178 All 1.0249 :INFO : Bounds 0.496D-01 0.200D+00 0.849D+00 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.026 PRED 0.180 NEXT 0.118 :INFO : DMIXM and Projections 0.496D-01 0.118D+00 :DIRP : |BROYD|= 0.914D-03 |PRATT|= 0.307D-03 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.146D-02 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4046119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.582 0.000 0.000 -51.582 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.582 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.582000000 partial forces ------- FeTe.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.17883 *10**21 V / m**2 V20 TOT/SRF= -0.15487 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 0.08942 0.00000 0.00000 0.08942 0.00000 0.00000 0.00000 0.08942 0.00000 0.00000 0.08942 0.00000 0.00000 0.00000 -0.17883 0.00000 0.00000 -0.17883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10653E+00 :EFG002: EFG = -8.40730 *10**21 V / m**2 V20 TOT/SRF= -7.28093 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 4.20365 0.00000 0.00000 4.20365 0.00000 0.00000 0.00000 4.20365 0.00000 0.00000 4.20365 0.00000 0.00000 0.00000 -8.40730 0.00000 0.00000 -8.40730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.277 0.000 0.000 805.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403392E-03 :DEN : DENSITY INTEGRALS = -12809.111162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48818 0.64082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22160 -0.48818 -0.73342 v5,v5c,v5x 0.12947 0.64082 -0.51135 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01090 0.71231 -0.70141 v5,v5c,v5x 0.01090 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267213 -3.5267213 -3.5194852 -3.5194852 -3.5186742 :EIG00006: -3.5170722 -2.2578483 -2.2578231 -2.2566117 -2.2565227 :EIG00011: -2.2563640 -2.2563640 -2.2561200 -2.2561200 -2.2550169 :EIG00016: -2.2549749 -0.4891875 -0.3862059 0.0061283 0.1532510 :EIG00021: 0.1884126 0.1884126 0.2063695 0.2769786 0.2769786 :EIG00026: 0.2865723 0.3181662 0.3730142 0.3902820 0.3902820 :EIG00031: 0.4166964 0.4577448 0.5916858 0.5916858 0.6902335 :EIG00036: 0.7937504 0.7969153 0.8610224 0.8610224 0.8678937 :EIG00041: 1.1335860 1.1476765 1.1560428 1.3371311 1.3371311 :EIG00046: 1.3714524 1.4052665 1.4335004 1.4335004 1.4611866 :EIG00051: 1.5465671 1.5465671 1.6407127 1.6981853 1.7049876 :EIG00056: 1.7049876 1.7078289 1.7302064 1.7628524 1.8656301 :EIG00061: 1.9274821 1.9274821 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156109 0.210923 2.00000000 :BAN00023: 23 0.181762 0.225309 2.00000000 :BAN00024: 24 0.209830 0.292187 2.00000000 :BAN00025: 25 0.240223 0.292187 2.00000000 :BAN00026: 26 0.240802 0.323555 2.00000000 :BAN00027: 27 0.266057 0.330143 2.00000000 :BAN00028: 28 0.274380 0.373023 1.96377705 :BAN00029: 29 0.315939 0.401189 1.88490674 :BAN00030: 30 0.316986 0.414351 1.81825989 :BAN00031: 31 0.347574 0.472019 0.21546574 :BAN00032: 32 0.348134 0.485299 0.11759059 :BAN00033: 33 0.421872 0.591686 0.00000000 :BAN00034: 34 0.421979 0.591686 0.00000000 :BAN00035: 35 0.678593 0.857528 0.00000000 :BAN00036: 36 0.679920 0.877354 0.00000000 :BAN00037: 37 0.699781 0.914870 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2598 0.0328 2.1654 4.3536 0.0000 1.3558 1.1937 1.2984 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: 0.0799 -0.4411 6.0620 -3.4856 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1295 0.4570 0.1825 6.2002 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.336867 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028493 :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 9.9765 0.0152 0.6058 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451338 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049376378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418685307 Ry :2S 001: 2S -59.343144347 Ry :2PP001: 2P* -51.045256633 Ry :2P 001: 2P -50.127843721 Ry :3S 001: 3S -6.015147061 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.231 0.000 0.000 -854.231 :1S 002: 1S -2322.268360773 Ry :2S 002: 2S -355.324613995 Ry :2PP002: 2P* -332.849759125 Ry :2P 002: 2P -312.674819700 Ry :3S 002: 3S -70.068873500 Ry :3PP002: 3P* -60.831014136 Ry :3P 002: 3P -57.070706323 Ry :3DD002: 3D* -40.782572736 Ry :3D 002: 3D -39.996290361 Ry :4S 002: 4S -11.268282883 Ry :4PP002: 4P* -8.094520614 Ry :4P 002: 4P -7.381082604 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848609 0.000000 14883.087522 14888.936131 :RTO002: 2 114.721754 0.000000 226135.407415 226250.129168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4046119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012071 :DIS : CHARGE DISTANCE ( 0.0019017 for atom 1 spin 1) 0.0015544 :BIG check (qbig,qrms,qtot) 0.634D-03 0.113D-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 7.37446 DISTAN 0.0001976 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004059 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.8277 Expected 0.1178 Next 0.1170 All 0.8342 :INFO : Bounds 0.595D-01 0.200D+00 0.854D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.828 PRED 0.118 NEXT 0.117 :INFO : DMIXM and Projections 0.595D-01 0.117D+00 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.301D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.907D-03 |PRATT|= 0.146D-02 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248214 :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 48.954 0.000 0.000 -48.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.954 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.954000000 partial forces ------- FeTe.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18580 *10**21 V / m**2 V20 TOT/SRF= -0.16090 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.09290 0.00000 0.00000 0.09290 0.00000 0.00000 0.00000 0.09290 0.00000 0.00000 0.09290 0.00000 0.00000 0.00000 -0.18580 0.00000 0.00000 -0.18580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10653E+00 :EFG002: EFG = -8.41066 *10**21 V / m**2 V20 TOT/SRF= -7.28384 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 4.20533 0.00000 0.00000 4.20533 0.00000 0.00000 0.00000 4.20533 0.00000 0.00000 4.20533 0.00000 0.00000 0.00000 -8.41066 0.00000 0.00000 -8.41066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.491 0.000 0.000 806.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455325E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403802E-03 :DEN : DENSITY INTEGRALS = -12809.113459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48820 0.64085 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22162 -0.48820 -0.73342 v5,v5c,v5x 0.12949 0.64085 -0.51135 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01090 0.71231 -0.70141 v5,v5c,v5x 0.01090 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267270 -3.5267270 -3.5194909 -3.5194909 -3.5186571 :EIG00006: -3.5170551 -2.2578383 -2.2578132 -2.2566016 -2.2565126 :EIG00011: -2.2563537 -2.2563537 -2.2561097 -2.2561097 -2.2550066 :EIG00016: -2.2549647 -0.4891873 -0.3862052 0.0061286 0.1532420 :EIG00021: 0.1884131 0.1884131 0.2063578 0.2769797 0.2769797 :EIG00026: 0.2865819 0.3181755 0.3730044 0.3902846 0.3902846 :EIG00031: 0.4166867 0.4577522 0.5916917 0.5916917 0.6902317 :EIG00036: 0.7937484 0.7969204 0.8610196 0.8610196 0.8678972 :EIG00041: 1.1335916 1.1476786 1.1560465 1.3371265 1.3371265 :EIG00046: 1.3714568 1.4052700 1.4335047 1.4335047 1.4611834 :EIG00051: 1.5465710 1.5465710 1.6407226 1.6981919 1.7049899 :EIG00056: 1.7049899 1.7078278 1.7302071 1.7628566 1.8656314 :EIG00061: 1.9274812 1.9274812 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156108 0.210926 2.00000000 :BAN00023: 23 0.181763 0.225308 2.00000000 :BAN00024: 24 0.209834 0.292188 2.00000000 :BAN00025: 25 0.240223 0.292188 2.00000000 :BAN00026: 26 0.240802 0.323563 2.00000000 :BAN00027: 27 0.266051 0.330152 2.00000000 :BAN00028: 28 0.274380 0.373014 1.96375981 :BAN00029: 29 0.315938 0.401190 1.88500604 :BAN00030: 30 0.316982 0.414351 1.81825816 :BAN00031: 31 0.347578 0.472023 0.21539253 :BAN00032: 32 0.348138 0.485304 0.11758346 :BAN00033: 33 0.421877 0.591692 0.00000000 :BAN00034: 34 0.421983 0.591692 0.00000000 :BAN00035: 35 0.678598 0.857532 0.00000000 :BAN00036: 36 0.679925 0.877357 0.00000000 :BAN00037: 37 0.699780 0.914869 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5191 6.2598 0.0328 2.1654 4.3536 0.0000 1.3558 1.1938 1.2984 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: 0.0799 -0.4411 6.0620 -3.4856 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1295 0.4571 0.1825 6.2002 0.3027 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.330656 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028473 :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 9.9765 0.0152 0.6058 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1263 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.450834 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049161416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418669826 Ry :2S 001: 2S -59.343130680 Ry :2PP001: 2P* -51.045242518 Ry :2P 001: 2P -50.127829646 Ry :3S 001: 3S -6.015144448 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.101 0.000 0.000 -855.101 :1S 002: 1S -2322.268321520 Ry :2S 002: 2S -355.324580017 Ry :2PP002: 2P* -332.849724016 Ry :2P 002: 2P -312.674784926 Ry :3S 002: 3S -70.068849870 Ry :3PP002: 3P* -60.830990065 Ry :3P 002: 3P -57.070682690 Ry :3DD002: 3D* -40.782547832 Ry :3D 002: 3D -39.996265613 Ry :4S 002: 4S -11.268270226 Ry :4PP002: 4P* -8.094508444 Ry :4P 002: 4P -7.381070855 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848718 0.000000 14883.087276 14888.935994 :RTO002: 2 114.721860 0.000000 226135.406628 226250.128487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2703666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011954 :DIS : CHARGE DISTANCE ( 0.0019064 for atom 1 spin 1) 0.0015509 :BIG check (qbig,qrms,qtot) 0.635D-03 0.113D-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 7.37464 DISTAN 0.0001903 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004001 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9745 Expected 0.1170 Next 0.0949 All 0.9848 :INFO : Bounds 0.604D-01 0.200D+00 0.105D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.974 PRED 0.117 NEXT 0.095 :INFO : DMIXM and Projections 0.604D-01 0.949D-01 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.294D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.703D-03 |PRATT|= 0.146D-02 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.610 0.000 0.000 -48.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.610000000 partial forces ------- FeTe.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18923 *10**21 V / m**2 V20 TOT/SRF= -0.16387 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 0.09461 0.00000 0.00000 0.09461 0.00000 0.00000 0.00000 0.09461 0.00000 0.00000 0.09461 0.00000 0.00000 0.00000 -0.18923 0.00000 0.00000 -0.18923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10653E+00 :EFG002: EFG = -8.40800 *10**21 V / m**2 V20 TOT/SRF= -7.28154 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 4.20400 0.00000 0.00000 4.20400 0.00000 0.00000 0.00000 4.20400 0.00000 0.00000 4.20400 0.00000 0.00000 0.00000 -8.40800 0.00000 0.00000 -8.40800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.018 0.000 0.000 805.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404775E-03 :DEN : DENSITY INTEGRALS = -12809.114975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48819 0.64082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22161 -0.48819 -0.73342 v5,v5c,v5x 0.12947 0.64082 -0.51135 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01090 0.71231 -0.70141 v5,v5c,v5x 0.01090 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267115 -3.5267115 -3.5194753 -3.5194753 -3.5186200 :EIG00006: -3.5170181 -2.2578337 -2.2578086 -2.2565971 -2.2565081 :EIG00011: -2.2563504 -2.2563504 -2.2561064 -2.2561064 -2.2550038 :EIG00016: -2.2549618 -0.4891829 -0.3861998 0.0061295 0.1532506 :EIG00021: 0.1884319 0.1884319 0.2063687 0.2769933 0.2769933 :EIG00026: 0.2866038 0.3182027 0.3730173 0.3903000 0.3903000 :EIG00031: 0.4166981 0.4577493 0.5917006 0.5917006 0.6902377 :EIG00036: 0.7937556 0.7969284 0.8610201 0.8610201 0.8679060 :EIG00041: 1.1335964 1.1476767 1.1560455 1.3371324 1.3371324 :EIG00046: 1.3714507 1.4052694 1.4335028 1.4335028 1.4611898 :EIG00051: 1.5465718 1.5465718 1.6407230 1.6981940 1.7049917 :EIG00056: 1.7049917 1.7078367 1.7302085 1.7628627 1.8656341 :EIG00061: 1.9274818 1.9274818 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156111 0.210931 2.00000000 :BAN00023: 23 0.181774 0.225316 2.00000000 :BAN00024: 24 0.209840 0.292206 2.00000000 :BAN00025: 25 0.240240 0.292206 2.00000000 :BAN00026: 26 0.240820 0.323590 2.00000000 :BAN00027: 27 0.266066 0.330166 2.00000000 :BAN00028: 28 0.274399 0.373027 1.96377031 :BAN00029: 29 0.315960 0.401205 1.88503114 :BAN00030: 30 0.317001 0.414365 1.81824055 :BAN00031: 31 0.347603 0.472033 0.21536185 :BAN00032: 32 0.348163 0.485313 0.11759615 :BAN00033: 33 0.421894 0.591701 0.00000000 :BAN00034: 34 0.422000 0.591701 0.00000000 :BAN00035: 35 0.678604 0.857534 0.00000000 :BAN00036: 36 0.679930 0.877360 0.00000000 :BAN00037: 37 0.699782 0.914876 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86679 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5191 6.2597 0.0328 2.1654 4.3536 0.0000 1.3557 1.1938 1.2985 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1296 0.4571 0.1825 6.2001 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.324795 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028522 :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 9.9765 0.0152 0.6059 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.450729 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048481002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418624011 Ry :2S 001: 2S -59.343092503 Ry :2PP001: 2P* -51.045203120 Ry :2P 001: 2P -50.127790360 Ry :3S 001: 3S -6.015121186 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 853.968 0.000 0.000 -853.968 :1S 002: 1S -2322.268329139 Ry :2S 002: 2S -355.324584698 Ry :2PP002: 2P* -332.849729324 Ry :2P 002: 2P -312.674790048 Ry :3S 002: 3S -70.068849198 Ry :3PP002: 3P* -60.830989617 Ry :3P 002: 3P -57.070682040 Ry :3DD002: 3D* -40.782547803 Ry :3D 002: 3D -39.996265509 Ry :4S 002: 4S -11.268266310 Ry :4PP002: 4P* -8.094504553 Ry :4P 002: 4P -7.381066954 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848661 0.000000 14883.087026 14888.935687 :RTO002: 2 114.721549 0.000000 226135.406704 226250.128253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012379 :DIS : CHARGE DISTANCE ( 0.0020075 for atom 1 spin 1) 0.0016227 :BIG check (qbig,qrms,qtot) 0.669D-03 0.118D-02 0.162D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37474 DISTAN 0.0001918 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004155 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0234 Expected 0.0949 Next 0.0789 All 1.0375 :INFO : Bounds 0.582D-01 0.200D+00 0.127D+01 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 1.023 PRED 0.095 NEXT 0.079 :INFO : DMIXM and Projections 0.582D-01 0.789D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.286D-03 ANGLE= 96.1 DEGREES :DIRB : |BROYD|= 0.582D-03 |PRATT|= 0.146D-02 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.950 0.000 0.000 -48.950 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.950 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.950000000 partial forces ------- FeTe.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.18845 *10**21 V / m**2 V20 TOT/SRF= -0.16321 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 0.09423 0.00000 0.00000 0.09423 0.00000 0.00000 0.00000 0.09423 0.00000 0.00000 0.09423 0.00000 0.00000 0.00000 -0.18845 0.00000 0.00000 -0.18845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10653E+00 :EFG002: EFG = -8.40366 *10**21 V / m**2 V20 TOT/SRF= -7.27778 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 4.20183 0.00000 0.00000 4.20183 0.00000 0.00000 0.00000 4.20183 0.00000 0.00000 4.20183 0.00000 0.00000 0.00000 -8.40366 0.00000 0.00000 -8.40366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.489 0.000 0.000 803.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4455560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405533E-03 :DEN : DENSITY INTEGRALS = -12809.114592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48818 0.64080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22161 -0.48818 -0.73342 v5,v5c,v5x 0.12945 0.64080 -0.51134 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01090 0.71231 -0.70141 v5,v5c,v5x 0.01090 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267110 -3.5267110 -3.5194748 -3.5194748 -3.5186119 :EIG00006: -3.5170099 -2.2578316 -2.2578065 -2.2565953 -2.2565063 :EIG00011: -2.2563498 -2.2563498 -2.2561058 -2.2561058 -2.2550035 :EIG00016: -2.2549616 -0.4891791 -0.3861951 0.0061289 0.1532540 :EIG00021: 0.1884392 0.1884392 0.2063712 0.2769987 0.2769987 :EIG00026: 0.2866083 0.3182099 0.3730190 0.3903044 0.3903044 :EIG00031: 0.4166979 0.4577441 0.5917023 0.5917023 0.6902426 :EIG00036: 0.7937588 0.7969300 0.8610204 0.8610204 0.8679109 :EIG00041: 1.1335963 1.1476732 1.1560424 1.3371376 1.3371376 :EIG00046: 1.3714451 1.4052676 1.4334999 1.4334999 1.4611962 :EIG00051: 1.5465701 1.5465701 1.6407204 1.6981931 1.7049923 :EIG00056: 1.7049923 1.7078423 1.7302073 1.7628666 1.8656348 :EIG00061: 1.9274808 1.9274808 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156111 0.210929 2.00000000 :BAN00023: 23 0.181779 0.225320 2.00000000 :BAN00024: 24 0.209841 0.292212 2.00000000 :BAN00025: 25 0.240245 0.292212 2.00000000 :BAN00026: 26 0.240824 0.323597 2.00000000 :BAN00027: 27 0.266071 0.330168 2.00000000 :BAN00028: 28 0.274405 0.373028 1.96377353 :BAN00029: 29 0.315965 0.401210 1.88504527 :BAN00030: 30 0.317005 0.414370 1.81823230 :BAN00031: 31 0.347610 0.472035 0.21535251 :BAN00032: 32 0.348170 0.485314 0.11759639 :BAN00033: 33 0.421896 0.591702 0.00000000 :BAN00034: 34 0.422002 0.591702 0.00000000 :BAN00035: 35 0.678603 0.857533 0.00000000 :BAN00036: 36 0.679930 0.877360 0.00000000 :BAN00037: 37 0.699780 0.914880 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86679 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2597 0.0328 2.1654 4.3536 0.0000 1.3557 1.1938 1.2985 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: 0.0799 -0.4411 6.0620 -3.4855 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1296 0.4571 0.1825 6.2001 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.322623 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028534 :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 9.9765 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451529 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048313638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418616472 Ry :2S 001: 2S -59.343089371 Ry :2PP001: 2P* -51.045199411 Ry :2P 001: 2P -50.127786702 Ry :3S 001: 3S -6.015118581 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.805 0.000 0.000 -852.805 :1S 002: 1S -2322.268350679 Ry :2S 002: 2S -355.324601321 Ry :2PP002: 2P* -332.849747001 Ry :2P 002: 2P -312.674807414 Ry :3S 002: 3S -70.068856496 Ry :3PP002: 3P* -60.830997307 Ry :3P 002: 3P -57.070689359 Ry :3DD002: 3D* -40.782556235 Ry :3D 002: 3D -39.996273806 Ry :4S 002: 4S -11.268266026 Ry :4PP002: 4P* -8.094504097 Ry :4P 002: 4P -7.381066318 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848582 0.000000 14883.087117 14888.935699 :RTO002: 2 114.721146 0.000000 226135.407079 226250.128224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4014155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0262043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012438 :DIS : CHARGE DISTANCE ( 0.0020105 for atom 1 spin 1) 0.0016272 :BIG check (qbig,qrms,qtot) 0.670D-03 0.118D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37478 DISTAN 0.0001937 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0004184 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 1.0083 Expected 0.0789 Next 0.0463 All 1.0071 :INFO : Bounds 0.578D-01 0.200D+00 0.216D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 1.008 PRED 0.079 NEXT 0.046 :INFO : DMIXM and Projections 0.578D-01 0.463D-01 :DIRP : |BROYD|= 0.531D-03 |PRATT|= 0.286D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.146D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.316 0.000 0.000 -49.316 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 -49.316 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 -49.316000000 partial forces ------- FeTe.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19403 *10**21 V / m**2 V20 TOT/SRF= -0.16803 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 0.09701 0.00000 0.00000 0.09701 0.00000 0.00000 0.00000 0.09701 0.00000 0.00000 0.09701 0.00000 0.00000 0.00000 -0.19403 0.00000 0.00000 -0.19403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10653E+00 :EFG002: EFG = -8.40453 *10**21 V / m**2 V20 TOT/SRF= -7.27854 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 4.20227 0.00000 0.00000 4.20227 0.00000 0.00000 0.00000 4.20227 0.00000 0.00000 4.20227 0.00000 0.00000 0.00000 -8.40453 0.00000 0.00000 -8.40453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.687 0.000 0.000 802.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4454328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4405095E-03 :DEN : DENSITY INTEGRALS = -12809.113551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48818 0.64080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22162 -0.48818 -0.73344 v5,v5c,v5x 0.12944 0.64080 -0.51135 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71231 -0.70142 v5,v5c,v5x 0.01089 0.71231 -0.70142 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267337 -3.5267337 -3.5194978 -3.5194978 -3.5186161 :EIG00006: -3.5170141 -2.2578326 -2.2578075 -2.2565961 -2.2565071 :EIG00011: -2.2563497 -2.2563497 -2.2561057 -2.2561057 -2.2550030 :EIG00016: -2.2549611 -0.4891757 -0.3861913 0.0061299 0.1532456 :EIG00021: 0.1884358 0.1884358 0.2063560 0.2769972 0.2769972 :EIG00026: 0.2866055 0.3182071 0.3729984 0.3902990 0.3902990 :EIG00031: 0.4166762 0.4577443 0.5916997 0.5916997 0.6902477 :EIG00036: 0.7937592 0.7969298 0.8610203 0.8610203 0.8679142 :EIG00041: 1.1336004 1.1476700 1.1560392 1.3371392 1.3371392 :EIG00046: 1.3714401 1.4052646 1.4334971 1.4334971 1.4611981 :EIG00051: 1.5465712 1.5465712 1.6407356 1.6981952 1.7049943 :EIG00056: 1.7049943 1.7078464 1.7302030 1.7628853 1.8656397 :EIG00061: 1.9274742 1.9274742 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156111 0.210925 2.00000000 :BAN00023: 23 0.181777 0.225320 2.00000000 :BAN00024: 24 0.209839 0.292209 2.00000000 :BAN00025: 25 0.240237 0.292209 2.00000000 :BAN00026: 26 0.240816 0.323592 2.00000000 :BAN00027: 27 0.266062 0.330164 2.00000000 :BAN00028: 28 0.274399 0.373008 1.96375149 :BAN00029: 29 0.315956 0.401205 1.88515499 :BAN00030: 30 0.316993 0.414367 1.81822415 :BAN00031: 31 0.347600 0.472030 0.21529560 :BAN00032: 32 0.348160 0.485310 0.11757377 :BAN00033: 33 0.421886 0.591700 0.00000000 :BAN00034: 34 0.421992 0.591700 0.00000000 :BAN00035: 35 0.678604 0.857534 0.00000000 :BAN00036: 36 0.679930 0.877362 0.00000000 :BAN00037: 37 0.699774 0.914882 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86678 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2597 0.0328 2.1654 4.3536 0.0000 1.3557 1.1939 1.2985 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: 0.0799 -0.4411 6.0620 -3.4856 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1296 0.4570 0.1825 6.2002 0.3028 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.317770 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028504 :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 9.9765 0.0152 0.6058 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451516 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048628804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418637816 Ry :2S 001: 2S -59.343117152 Ry :2PP001: 2P* -51.045226566 Ry :2P 001: 2P -50.127813906 Ry :3S 001: 3S -6.015136661 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.174 0.000 0.000 -852.174 :1S 002: 1S -2322.268353684 Ry :2S 002: 2S -355.324604256 Ry :2PP002: 2P* -332.849749982 Ry :2P 002: 2P -312.674810383 Ry :3S 002: 3S -70.068858672 Ry :3PP002: 3P* -60.830999517 Ry :3P 002: 3P -57.070691531 Ry :3DD002: 3D* -40.782558527 Ry :3D 002: 3D -39.996276085 Ry :4S 002: 4S -11.268266739 Ry :4PP002: 4P* -8.094504712 Ry :4P 002: 4P -7.381066852 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848543 0.000000 14883.087529 14888.936072 :RTO002: 2 114.721135 0.000000 226135.407691 226250.128826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4013215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2702830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012244 :DIS : CHARGE DISTANCE ( 0.0019127 for atom 1 spin 1) 0.0015686 :BIG check (qbig,qrms,qtot) 0.638D-03 0.114D-02 0.157D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37515 DISTAN 0.0001817 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003941 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.9401 Expected 0.0463 Next 0.0429 All 0.9417 :INFO : Bounds 0.614D-01 0.200D+00 0.233D+01 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 4.111 RED 0.940 PRED 0.046 NEXT 0.043 :INFO : DMIXM and Projections 0.614D-01 0.429D-01 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.285D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.854D-03 |PRATT|= 0.146D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.487 0.000 0.000 -49.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.487 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.487000000 partial forces ------- FeTe.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.19935 *10**21 V / m**2 V20 TOT/SRF= -0.17264 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 0.09968 0.00000 0.00000 0.09968 0.00000 0.00000 0.00000 0.09968 0.00000 0.00000 0.09968 0.00000 0.00000 0.00000 -0.19935 0.00000 0.00000 -0.19935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10654E+00 :EFG002: EFG = -8.40703 *10**21 V / m**2 V20 TOT/SRF= -7.28070 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 4.20352 0.00000 0.00000 4.20352 0.00000 0.00000 0.00000 4.20352 0.00000 0.00000 4.20352 0.00000 0.00000 0.00000 -8.40703 0.00000 0.00000 -8.40703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.842 0.000 0.000 802.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4453154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4404051E-03 :DEN : DENSITY INTEGRALS = -12809.113210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48820 0.64082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22165 -0.48820 -0.73345 v5,v5c,v5x 0.12945 0.64082 -0.51136 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71232 -0.70143 v5,v5c,v5x 0.01089 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267584 -3.5267584 -3.5195225 -3.5195225 -3.5186254 :EIG00006: -3.5170234 -2.2578292 -2.2578041 -2.2565925 -2.2565035 :EIG00011: -2.2563454 -2.2563454 -2.2561014 -2.2561014 -2.2549982 :EIG00016: -2.2549563 -0.4891741 -0.3861890 0.0061293 0.1532311 :EIG00021: 0.1884264 0.1884264 0.2063348 0.2769918 0.2769918 :EIG00026: 0.2865986 0.3181982 0.3729734 0.3902905 0.3902905 :EIG00031: 0.4166520 0.4577478 0.5916980 0.5916980 0.6902480 :EIG00036: 0.7937555 0.7969290 0.8610177 0.8610177 0.8679150 :EIG00041: 1.1336029 1.1476690 1.1560394 1.3371357 1.3371357 :EIG00046: 1.3714419 1.4052653 1.4334988 1.4334988 1.4611965 :EIG00051: 1.5465732 1.5465732 1.6407478 1.6981992 1.7049962 :EIG00056: 1.7049962 1.7078445 1.7302002 1.7628947 1.8656414 :EIG00061: 1.9274696 1.9274696 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156107 0.210922 2.00000000 :BAN00023: 23 0.181773 0.225318 2.00000000 :BAN00024: 24 0.209837 0.292201 2.00000000 :BAN00025: 25 0.240223 0.292201 2.00000000 :BAN00026: 26 0.240803 0.323582 2.00000000 :BAN00027: 27 0.266046 0.330159 2.00000000 :BAN00028: 28 0.274386 0.372983 1.96372381 :BAN00029: 29 0.315940 0.401198 1.88527446 :BAN00030: 30 0.316974 0.414360 1.81822269 :BAN00031: 31 0.347585 0.472024 0.21522929 :BAN00032: 32 0.348146 0.485306 0.11754975 :BAN00033: 33 0.421874 0.591698 0.00000000 :BAN00034: 34 0.421980 0.591698 0.00000000 :BAN00035: 35 0.678604 0.857535 0.00000000 :BAN00036: 36 0.679930 0.877363 0.00000000 :BAN00037: 37 0.699770 0.914880 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86676 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.270922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2599 0.0328 2.1654 4.3536 0.0000 1.3556 1.1940 1.2986 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: 0.0799 -0.4411 6.0620 -3.4856 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1295 0.4570 0.1825 6.2003 0.3027 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.313842 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028448 :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 9.9765 0.0152 0.6058 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7429 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.451671 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049000123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418651510 Ry :2S 001: 2S -59.343137314 Ry :2PP001: 2P* -51.045245975 Ry :2P 001: 2P -50.127833379 Ry :3S 001: 3S -6.015156831 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.270 0.000 0.000 -852.270 :1S 002: 1S -2322.268343974 Ry :2S 002: 2S -355.324596134 Ry :2PP002: 2P* -332.849741554 Ry :2P 002: 2P -312.674802047 Ry :3S 002: 3S -70.068852932 Ry :3PP002: 3P* -60.830993677 Ry :3P 002: 3P -57.070685783 Ry :3DD002: 3D* -40.782552517 Ry :3D 002: 3D -39.996270109 Ry :4S 002: 4S -11.268262558 Ry :4PP002: 4P* -8.094500542 Ry :4P 002: 4P -7.381062701 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848620 0.000000 14883.087620 14888.936240 :RTO002: 2 114.721185 0.000000 226135.407935 226250.129120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4011895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2704044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0261187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011758 :DIS : CHARGE DISTANCE ( 0.0018042 for atom 1 spin 1) 0.0014900 :BIG check (qbig,qrms,qtot) 0.601D-03 0.108D-02 0.149D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37537 DISTAN 0.0001695 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003698 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9357 Expected 0.0429 Next 0.0445 All 0.9382 :INFO : Bounds 0.654D-01 0.200D+00 0.225D+01 0.654D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 0.936 PRED 0.043 NEXT 0.044 :INFO : DMIXM and Projections 0.654D-01 0.445D-01 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.283D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.506D-03 |PRATT|= 0.146D-02 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4045690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.428 0.000 0.000 -49.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -49.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -49.428000000 partial forces ------- FeTe.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.20340 *10**21 V / m**2 V20 TOT/SRF= -0.17615 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 0.10170 0.00000 0.00000 0.10170 0.00000 0.00000 0.00000 0.10170 0.00000 0.00000 0.10170 0.00000 0.00000 0.00000 -0.20340 0.00000 0.00000 -0.20340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10654E+00 :EFG002: EFG = -8.40843 *10**21 V / m**2 V20 TOT/SRF= -7.28191 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 4.20421 0.00000 0.00000 4.20421 0.00000 0.00000 0.00000 4.20421 0.00000 0.00000 4.20421 0.00000 0.00000 0.00000 -8.40843 0.00000 0.00000 -8.40843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.177 0.000 0.000 803.177 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4452484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4403431E-03 :DEN : DENSITY INTEGRALS = -12809.113650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48822 0.64084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22167 -0.48822 -0.73345 v5,v5c,v5x 0.12947 0.64084 -0.51137 :VZERY:v0,v0c,v0x -0.68532 0.00000 -0.68532 v5,v5c,v5x -0.68532 0.00000 -0.68532 :VZERX:v0,v0c,v0x 0.01089 0.71232 -0.70143 v5,v5c,v5x 0.01089 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5267768 -3.5267768 -3.5195410 -3.5195410 -3.5186296 :EIG00006: -3.5170276 -2.2578217 -2.2577966 -2.2565850 -2.2564960 :EIG00011: -2.2563378 -2.2563378 -2.2560938 -2.2560938 -2.2549905 :EIG00016: -2.2549485 -0.4891726 -0.3861866 0.0061279 0.1532176 :EIG00021: 0.1884190 0.1884190 0.2063162 0.2769878 0.2769878 :EIG00026: 0.2865945 0.3181924 0.3729534 0.3902847 0.3902847 :EIG00031: 0.4166325 0.4577517 0.5916990 0.5916990 0.6902470 :EIG00036: 0.7937514 0.7969294 0.8610142 0.8610142 0.8679164 :EIG00041: 1.1336045 1.1476688 1.1560409 1.3371315 1.3371315 :EIG00046: 1.3714458 1.4052679 1.4335021 1.4335021 1.4611952 :EIG00051: 1.5465752 1.5465752 1.6407549 1.6982037 1.7049979 :EIG00056: 1.7049979 1.7078416 1.7301988 1.7628979 1.8656412 :EIG00061: 1.9274670 1.9274670 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156104 0.210920 2.00000000 :BAN00023: 23 0.181771 0.225317 2.00000000 :BAN00024: 24 0.209836 0.292195 2.00000000 :BAN00025: 25 0.240212 0.292195 2.00000000 :BAN00026: 26 0.240793 0.323574 2.00000000 :BAN00027: 27 0.266032 0.330157 2.00000000 :BAN00028: 28 0.274376 0.372963 1.96370043 :BAN00029: 29 0.315927 0.401192 1.88537879 :BAN00030: 30 0.316959 0.414355 1.81822324 :BAN00031: 31 0.347575 0.472021 0.21516588 :BAN00032: 32 0.348135 0.485304 0.11753167 :BAN00033: 33 0.421865 0.591699 0.00000000 :BAN00034: 34 0.421972 0.591699 0.00000000 :BAN00035: 35 0.678604 0.857536 0.00000000 :BAN00036: 36 0.679931 0.877364 0.00000000 :BAN00037: 37 0.699767 0.914878 0.00000000 Energy to separate low and high energystates: -0.04387 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86675 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5190 6.2599 0.0328 2.1654 4.3536 0.0000 1.3556 1.1940 1.2986 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: 0.0799 -0.4411 6.0620 -3.4856 0.0596 -0.4573 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1295 0.4570 0.1825 6.2004 0.3027 0.0265 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = -0.310141 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028397 :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 9.9765 0.0152 0.6058 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: 1.1507 -0.3970 0.0145 -0.4423 9.9222 -2.2563 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: 0.1262 0.1503 1.7428 0.1778 0.0543 0.2613 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.452096 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049185662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418651760 Ry :2S 001: 2S -59.343143624 Ry :2PP001: 2P* -51.045251445 Ry :2P 001: 2P -50.127838925 Ry :3S 001: 3S -6.015170487 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 852.497 0.000 0.000 -852.497 :1S 002: 1S -2322.268330749 Ry :2S 002: 2S -355.324584067 Ry :2PP002: 2P* -332.849729265 Ry :2P 002: 2P -312.674789826 Ry :3S 002: 3S -70.068842711 Ry :3PP002: 3P* -60.830983377 Ry :3P 002: 3P -57.070675562 Ry :3DD002: 3D* -40.782542081 Ry :3D 002: 3D -39.996259701 Ry :4S 002: 4S -11.268254372 Ry :4PP002: 4P* -8.094492457 Ry :4P 002: 4P -7.381054699 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848728 0.000000 14883.087500 14888.936228 :RTO002: 2 114.721118 0.000000 226135.407867 226250.128985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4010902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0260672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4045690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011258 :DIS : CHARGE DISTANCE ( 0.0017234 for atom 1 spin 1) 0.0014246 :BIG check (qbig,qrms,qtot) 0.574D-03 0.103D-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 7.37548 DISTAN 0.0001605 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003535 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9512 Expected 0.0445 Next 0.2118 All 0.9553 :INFO : Bounds 0.685D-01 0.200D+00 0.472D+00 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 4.491 RED 0.951 PRED 0.044 NEXT 0.212 :INFO : DMIXM and Projections 0.685D-01 0.212D+00 :DIRP : |BROYD|= 0.419D-02 |PRATT|= 0.307D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.147D-02 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.320 0.000 0.000 -49.320 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 -49.320 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 -49.320000000 partial forces ------- FeTe.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27705 *10**21 V / m**2 V20 TOT/SRF= -0.23994 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 0.13853 0.00000 0.00000 0.13853 0.00000 0.00000 0.00000 0.13853 0.00000 0.00000 0.13853 0.00000 0.00000 0.00000 -0.27705 0.00000 0.00000 -0.27705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43969 *10**21 V / m**2 V20 TOT/SRF= -7.30898 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 4.21984 0.00000 0.00000 4.21984 0.00000 0.00000 0.00000 4.21984 0.00000 0.00000 4.21984 0.00000 0.00000 0.00000 -8.43969 0.00000 0.00000 -8.43969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 812.182 0.000 0.000 812.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392555E-03 :DEN : DENSITY INTEGRALS = -12809.121628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48865 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22218 -0.48865 -0.73353 v5,v5c,v5x 0.12975 0.64122 -0.51148 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01086 0.71236 -0.70150 v5,v5c,v5x 0.01086 0.71236 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271389 -3.5271389 -3.5199044 -3.5199044 -3.5187494 :EIG00006: -3.5171476 -2.2576819 -2.2576568 -2.2564441 -2.2563549 :EIG00011: -2.2561936 -2.2561936 -2.2559496 -2.2559496 -2.2548431 :EIG00016: -2.2548012 -0.4891493 -0.3861485 0.0061033 0.1529573 :EIG00021: 0.1882596 0.1882596 0.2059544 0.2768971 0.2768971 :EIG00026: 0.2864954 0.3180553 0.3725644 0.3901597 0.3901597 :EIG00031: 0.4162545 0.4578323 0.5917071 0.5917071 0.6902209 :EIG00036: 0.7936686 0.7969304 0.8609506 0.8609506 0.8679326 :EIG00041: 1.1336347 1.1476683 1.1560713 1.3370456 1.3370456 :EIG00046: 1.3715260 1.4053162 1.4335676 1.4335676 1.4611605 :EIG00051: 1.5466134 1.5466134 1.6408974 1.6982869 1.7050290 :EIG00056: 1.7050290 1.7077797 1.7301719 1.7629603 1.8656394 :EIG00061: 1.9274157 1.9274157 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156035 0.210873 2.00000000 :BAN00023: 23 0.181710 0.225284 2.00000000 :BAN00024: 24 0.209818 0.292053 2.00000000 :BAN00025: 25 0.239985 0.292053 2.00000000 :BAN00026: 26 0.240573 0.323409 2.00000000 :BAN00027: 27 0.265747 0.330098 2.00000000 :BAN00028: 28 0.274159 0.372574 1.96325296 :BAN00029: 29 0.315667 0.401075 1.88729483 :BAN00030: 30 0.316657 0.414235 1.81825853 :BAN00031: 31 0.347347 0.471949 0.21401782 :BAN00032: 32 0.347908 0.485255 0.11717586 :BAN00033: 33 0.421694 0.591707 0.00000000 :BAN00034: 34 0.421803 0.591707 0.00000000 :BAN00035: 35 0.678602 0.857564 0.00000000 :BAN00036: 36 0.679933 0.877379 0.00000000 :BAN00037: 37 0.699707 0.914823 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2617 0.0328 2.1654 4.3537 0.0000 1.3555 1.1952 1.2992 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 -3.4858 0.0596 -0.4572 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: 0.3701 0.1295 0.4571 0.1824 6.2021 0.3025 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.247778 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7563 9.9765 0.0152 0.6055 1.1508 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 -2.2561 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 0.1502 1.7417 0.1777 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.459102 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.053303518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5652185742 = 26.127909888 sum_i Sigma_oo(i)*n(i)/2= 81.6258770343 *n/2= 81.659627628 :EORB -0.748864384114 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418727682 Ry :2S 001: 2S -59.343316090 Ry :2PP001: 2P* -51.045410636 Ry :2P 001: 2P -50.127999298 Ry :3S 001: 3S -6.015452812 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.801 0.000 0.000 -858.801 :1S 002: 1S -2322.268035336 Ry :2S 002: 2S -355.324319867 Ry :2PP002: 2P* -332.849458848 Ry :2P 002: 2P -312.674521275 Ry :3S 002: 3S -70.068631406 Ry :3PP002: 3P* -60.830769816 Ry :3P 002: 3P -57.070464233 Ry :3DD002: 3D* -40.782324515 Ry :3D 002: 3D -39.996042924 Ry :4S 002: 4S -11.268097366 Ry :4PP002: 4P* -8.094337829 Ry :4P 002: 4P -7.380902121 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850824 0.000000 14883.085862 14888.936687 :RTO002: 2 114.720343 0.000000 226135.405638 226250.125981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3990501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001847 :DIS : CHARGE DISTANCE ( 0.0001847 for atom 2 spin 1) 0.0001713 :BIG check (qbig,qrms,qtot) 0.616D-04 0.121D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37773 DISTAN 0.0000930 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000553 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.4246 Expected 0.2118 Next 0.9837 All 0.1879 :INFO : Bounds 0.137D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 0.425 PRED 0.212 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.234D-03 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.490D-03 |PRATT|= 0.407D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.619 0.000 0.000 -46.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.619 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.619000000 partial forces ------- FeTe.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27422 *10**21 V / m**2 V20 TOT/SRF= -0.23748 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 0.13711 0.00000 0.00000 0.13711 0.00000 0.00000 0.00000 0.13711 0.00000 0.00000 0.13711 0.00000 0.00000 0.00000 -0.27422 0.00000 0.00000 -0.27422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.43714 *10**21 V / m**2 V20 TOT/SRF= -7.30677 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 4.21857 0.00000 0.00000 4.21857 0.00000 0.00000 0.00000 4.21857 0.00000 0.00000 4.21857 0.00000 0.00000 0.00000 -8.43714 0.00000 0.00000 -8.43714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.717 0.000 0.000 810.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4440925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392353E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4392353E-03 :DEN : DENSITY INTEGRALS = -12809.121747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48864 0.64121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48864 -0.73353 v5,v5c,v5x 0.12974 0.64121 -0.51147 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01086 0.71235 -0.70149 v5,v5c,v5x 0.01086 0.71235 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271331 -3.5271331 -3.5198985 -3.5198985 -3.5187494 :EIG00006: -3.5171476 -2.2576775 -2.2576524 -2.2564399 -2.2563507 :EIG00011: -2.2561904 -2.2561904 -2.2559464 -2.2559464 -2.2548402 :EIG00016: -2.2547983 -0.4891458 -0.3861440 0.0061026 0.1529616 :EIG00021: 0.1882626 0.1882626 0.2059598 0.2769000 0.2769000 :EIG00026: 0.2864955 0.3180566 0.3725706 0.3901615 0.3901615 :EIG00031: 0.4162606 0.4578285 0.5917089 0.5917089 0.6902235 :EIG00036: 0.7936714 0.7969312 0.8609507 0.8609507 0.8679345 :EIG00041: 1.1336332 1.1476669 1.1560704 1.3370483 1.3370483 :EIG00046: 1.3715255 1.4053168 1.4335680 1.4335680 1.4611644 :EIG00051: 1.5466125 1.5466125 1.6408902 1.6982860 1.7050290 :EIG00056: 1.7050290 1.7077823 1.7301731 1.7629565 1.8656387 :EIG00061: 1.9274169 1.9274169 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156036 0.210872 2.00000000 :BAN00023: 23 0.181712 0.225288 2.00000000 :BAN00024: 24 0.209818 0.292057 2.00000000 :BAN00025: 25 0.239988 0.292057 2.00000000 :BAN00026: 26 0.240576 0.323410 2.00000000 :BAN00027: 27 0.265751 0.330097 2.00000000 :BAN00028: 28 0.274161 0.372580 1.96326113 :BAN00029: 29 0.315670 0.401077 1.88725812 :BAN00030: 30 0.316661 0.414238 1.81825895 :BAN00031: 31 0.347349 0.471950 0.21404046 :BAN00032: 32 0.347910 0.485256 0.11718133 :BAN00033: 33 0.421696 0.591709 0.00000000 :BAN00034: 34 0.421805 0.591709 0.00000000 :BAN00035: 35 0.678601 0.857562 0.00000000 :BAN00036: 36 0.679932 0.877378 0.00000000 :BAN00037: 37 0.699708 0.914825 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86647 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2613 0.0328 2.1655 4.3537 0.0000 1.3553 1.1944 1.2995 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 -3.4858 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1825 6.2017 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.265435 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: 1.2769 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: 1.1505 -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 0.1499 1.7417 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.475979 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.054015639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418705973 Ry :2S 001: 2S -59.343300625 Ry :2PP001: 2P* -51.045394264 Ry :2P 001: 2P -50.127983010 Ry :3S 001: 3S -6.015448626 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.704 0.000 0.000 -857.704 :1S 002: 1S -2322.268052485 Ry :2S 002: 2S -355.324332930 Ry :2PP002: 2P* -332.849472815 Ry :2P 002: 2P -312.674534977 Ry :3S 002: 3S -70.068636188 Ry :3PP002: 3P* -60.830774945 Ry :3P 002: 3P -57.070469028 Ry :3DD002: 3D* -40.782330317 Ry :3D 002: 3D -39.996048605 Ry :4S 002: 4S -11.268094813 Ry :4PP002: 4P* -8.094335049 Ry :4P 002: 4P -7.380899126 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851477 0.000000 14883.085654 14888.937131 :RTO002: 2 114.715935 0.000000 226135.405936 226250.121871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2721977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001379 :DIS : CHARGE DISTANCE ( 0.0006106 for atom 1 spin 1) 0.0003743 :BIG check (qbig,qrms,qtot) 0.204D-03 0.313D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37760 DISTAN 0.0000873 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0001132 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.5917 Expected 0.9837 Next 0.4801 All 1.7694 :INFO : Bounds 0.574D-01 0.200D+00 0.208D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 1.592 PRED 0.984 NEXT 0.480 :INFO : DMIXM and Projections 0.574D-01 0.480D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.121D-03 ANGLE= 131.6 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.404D-03 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.987 0.000 0.000 -46.987 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.987 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.987000000 partial forces ------- FeTe.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27348 *10**21 V / m**2 V20 TOT/SRF= -0.23684 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 0.13674 0.00000 0.00000 0.13674 0.00000 0.00000 0.00000 0.13674 0.00000 0.00000 0.13674 0.00000 0.00000 0.00000 -0.27348 0.00000 0.00000 -0.27348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.43800 *10**21 V / m**2 V20 TOT/SRF= -7.30752 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 4.21900 0.00000 0.00000 4.21900 0.00000 0.00000 0.00000 4.21900 0.00000 0.00000 4.21900 0.00000 0.00000 0.00000 -8.43800 0.00000 0.00000 -8.43800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.344 0.000 0.000 810.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390560E-03 :DEN : DENSITY INTEGRALS = -12809.117583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48865 0.64122 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22219 -0.48865 -0.73354 v5,v5c,v5x 0.12974 0.64122 -0.51148 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01086 0.71236 -0.70150 v5,v5c,v5x 0.01086 0.71236 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271762 -3.5271762 -3.5199420 -3.5199420 -3.5188007 :EIG00006: -3.5171990 -2.2576869 -2.2576618 -2.2564492 -2.2563600 :EIG00011: -2.2561985 -2.2561985 -2.2559545 -2.2559545 -2.2548475 :EIG00016: -2.2548056 -0.4891460 -0.3861444 0.0061000 0.1529432 :EIG00021: 0.1882383 0.1882383 0.2059320 0.2768834 0.2768834 :EIG00026: 0.2864636 0.3180198 0.3725335 0.3901375 0.3901375 :EIG00031: 0.4162242 0.4578257 0.5916944 0.5916944 0.6902232 :EIG00036: 0.7936635 0.7969204 0.8609490 0.8609490 0.8679292 :EIG00041: 1.1336283 1.1476630 1.1560660 1.3370459 1.3370459 :EIG00046: 1.3715244 1.4053134 1.4335655 1.4335655 1.4611634 :EIG00051: 1.5466095 1.5466095 1.6408979 1.6982834 1.7050284 :EIG00056: 1.7050284 1.7077770 1.7301656 1.7629645 1.8656380 :EIG00061: 1.9274097 1.9274097 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156029 0.210860 2.00000000 :BAN00023: 23 0.181699 0.225281 2.00000000 :BAN00024: 24 0.209806 0.292034 2.00000000 :BAN00025: 25 0.239958 0.292034 2.00000000 :BAN00026: 26 0.240546 0.323373 2.00000000 :BAN00027: 27 0.265725 0.330072 2.00000000 :BAN00028: 28 0.274132 0.372543 1.96322994 :BAN00029: 29 0.315634 0.401056 1.88733841 :BAN00030: 30 0.316626 0.414220 1.81826524 :BAN00031: 31 0.347309 0.471930 0.21402341 :BAN00032: 32 0.347870 0.485238 0.11714300 :BAN00033: 33 0.421663 0.591694 0.00000000 :BAN00034: 34 0.421772 0.591694 0.00000000 :BAN00035: 35 0.678592 0.857558 0.00000000 :BAN00036: 36 0.679923 0.877374 0.00000000 :BAN00037: 37 0.699699 0.914819 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86644 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2616 0.0328 2.1655 4.3537 0.0000 1.3553 1.1944 1.2995 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: 0.0800 -0.4410 6.0621 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1825 6.2019 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.268221 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: 1.2769 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: 1.1505 -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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.476945 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055247797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418772655 Ry :2S 001: 2S -59.343371717 Ry :2PP001: 2P* -51.045465294 Ry :2P 001: 2P -50.128054039 Ry :3S 001: 3S -6.015496973 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.458 0.000 0.000 -857.458 :1S 002: 1S -2322.268079877 Ry :2S 002: 2S -355.324357830 Ry :2PP002: 2P* -332.849498277 Ry :2P 002: 2P -312.674560273 Ry :3S 002: 3S -70.068655431 Ry :3PP002: 3P* -60.830794433 Ry :3P 002: 3P -57.070488255 Ry :3DD002: 3D* -40.782350285 Ry :3D 002: 3D -39.996068483 Ry :4S 002: 4S -11.268105888 Ry :4PP002: 4P* -8.094345620 Ry :4P 002: 4P -7.380909285 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851481 0.000000 14883.086288 14888.937769 :RTO002: 2 114.716073 0.000000 226135.407056 226250.123129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3996438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001145 :DIS : CHARGE DISTANCE ( 0.0003415 for atom 1 spin 1) 0.0002280 :BIG check (qbig,qrms,qtot) 0.114D-03 0.180D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37771 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000649 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.8805 Expected 0.4801 Next 0.7183 All 0.6309 :INFO : Bounds 0.911D-01 0.200D+00 0.139D+00 0.911D-01 :DIRM : MEMORY 8/8 RESCALE 3.579 RED 0.880 PRED 0.480 NEXT 0.718 :INFO : DMIXM and Projections 0.911D-01 0.718D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.196D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.401D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.114 0.000 0.000 -47.114 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.114 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.114000000 partial forces ------- FeTe.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.27166 *10**21 V / m**2 V20 TOT/SRF= -0.23527 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 0.13583 0.00000 0.00000 0.13583 0.00000 0.00000 0.00000 0.13583 0.00000 0.00000 0.13583 0.00000 0.00000 0.00000 -0.27166 0.00000 0.00000 -0.27166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.43675 *10**21 V / m**2 V20 TOT/SRF= -7.30644 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 4.21838 0.00000 0.00000 4.21838 0.00000 0.00000 0.00000 4.21838 0.00000 0.00000 4.21838 0.00000 0.00000 0.00000 -8.43675 0.00000 0.00000 -8.43675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.375 0.000 0.000 809.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4390462E-03 :DEN : DENSITY INTEGRALS = -12809.114762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48864 0.64120 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22219 -0.48864 -0.73354 v5,v5c,v5x 0.12972 0.64120 -0.51148 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01086 0.71236 -0.70150 v5,v5c,v5x 0.01086 0.71236 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271903 -3.5271903 -3.5199563 -3.5199563 -3.5188197 :EIG00006: -3.5172180 -2.2576976 -2.2576725 -2.2564601 -2.2563710 :EIG00011: -2.2562099 -2.2562099 -2.2559658 -2.2559658 -2.2548589 :EIG00016: -2.2548169 -0.4891467 -0.3861454 0.0060967 0.1529389 :EIG00021: 0.1882321 0.1882321 0.2059257 0.2768783 0.2768783 :EIG00026: 0.2864518 0.3180082 0.3725227 0.3901297 0.3901297 :EIG00031: 0.4162133 0.4578180 0.5916868 0.5916868 0.6902240 :EIG00036: 0.7936610 0.7969159 0.8609479 0.8609479 0.8679292 :EIG00041: 1.1336238 1.1476594 1.1560615 1.3370486 1.3370486 :EIG00046: 1.3715190 1.4053099 1.4335613 1.4335613 1.4611664 :EIG00051: 1.5466042 1.5466042 1.6408940 1.6982792 1.7050272 :EIG00056: 1.7050272 1.7077769 1.7301610 1.7629641 1.8656356 :EIG00061: 1.9274075 1.9274075 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156025 0.210852 2.00000000 :BAN00023: 23 0.181695 0.225280 2.00000000 :BAN00024: 24 0.209799 0.292027 2.00000000 :BAN00025: 25 0.239949 0.292027 2.00000000 :BAN00026: 26 0.240537 0.323361 2.00000000 :BAN00027: 27 0.265719 0.330061 2.00000000 :BAN00028: 28 0.274125 0.372532 1.96322540 :BAN00029: 29 0.315624 0.401050 1.88735037 :BAN00030: 30 0.316616 0.414215 1.81826170 :BAN00031: 31 0.347296 0.471922 0.21403025 :BAN00032: 32 0.347857 0.485230 0.11713227 :BAN00033: 33 0.421650 0.591687 0.00000000 :BAN00034: 34 0.421759 0.591687 0.00000000 :BAN00035: 35 0.678586 0.857553 0.00000000 :BAN00036: 36 0.679917 0.877369 0.00000000 :BAN00037: 37 0.699694 0.914817 0.00000000 Energy to separate low and high energystates: -0.04390 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86643 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2616 0.0328 2.1655 4.3537 0.0000 1.3553 1.1944 1.2995 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: 0.0800 -0.4410 6.0621 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1825 6.2020 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.269711 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.477910 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055821118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418791292 Ry :2S 001: 2S -59.343396330 Ry :2PP001: 2P* -51.045489370 Ry :2P 001: 2P -50.128078160 Ry :3S 001: 3S -6.015513963 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.793 0.000 0.000 -856.793 :1S 002: 1S -2322.268116795 Ry :2S 002: 2S -355.324389851 Ry :2PP002: 2P* -332.849531314 Ry :2P 002: 2P -312.674593008 Ry :3S 002: 3S -70.068678481 Ry :3PP002: 3P* -60.830817867 Ry :3P 002: 3P -57.070511309 Ry :3DD002: 3D* -40.782374421 Ry :3D 002: 3D -39.996092485 Ry :4S 002: 4S -11.268119380 Ry :4PP002: 4P* -8.094358674 Ry :4P 002: 4P -7.380921961 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851403 0.000000 14883.086524 14888.937927 :RTO002: 2 114.716107 0.000000 226135.407758 226250.123864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001030 :DIS : CHARGE DISTANCE ( 0.0002402 for atom 1 spin 1) 0.0001716 :BIG check (qbig,qrms,qtot) 0.801D-04 0.131D-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 7.37762 DISTAN 0.0000916 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000481 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.8512 Expected 0.7183 Next 0.3868 All 0.7881 :INFO : Bounds 0.116D+00 0.200D+00 0.259D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.252 RED 0.851 PRED 0.718 NEXT 0.387 :INFO : DMIXM and Projections 0.116D+00 0.387D+00 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.214D-03 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.393D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270451 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.418 0.000 0.000 -47.418 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 -47.418 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 -47.418000000 partial forces ------- FeTe.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26633 *10**21 V / m**2 V20 TOT/SRF= -0.23065 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 0.13316 0.00000 0.00000 0.13316 0.00000 0.00000 0.00000 0.13316 0.00000 0.00000 0.13316 0.00000 0.00000 0.00000 -0.26633 0.00000 0.00000 -0.26633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43141 *10**21 V / m**2 V20 TOT/SRF= -7.30182 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 4.21571 0.00000 0.00000 4.21571 0.00000 0.00000 0.00000 4.21571 0.00000 0.00000 4.21571 0.00000 0.00000 0.00000 -8.43141 0.00000 0.00000 -8.43141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.945 0.000 0.000 805.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4437636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393528E-03 :DEN : DENSITY INTEGRALS = -12809.105044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48867 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22219 -0.48867 -0.73352 v5,v5c,v5x 0.12967 0.64111 -0.51144 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71233 -0.70145 v5,v5c,v5x 0.01088 0.71233 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272447 -3.5272447 -3.5200111 -3.5200111 -3.5188698 :EIG00006: -3.5172683 -2.2577343 -2.2577091 -2.2564989 -2.2564098 :EIG00011: -2.2562554 -2.2562554 -2.2560113 -2.2560113 -2.2549065 :EIG00016: -2.2548645 -0.4891545 -0.3861525 0.0060684 0.1529050 :EIG00021: 0.1882103 0.1882103 0.2058867 0.2768586 0.2768586 :EIG00026: 0.2864162 0.3179786 0.3724729 0.3901046 0.3901046 :EIG00031: 0.4161630 0.4577780 0.5916633 0.5916633 0.6902159 :EIG00036: 0.7936401 0.7969062 0.8609292 0.8609292 0.8679419 :EIG00041: 1.1335992 1.1476442 1.1560470 1.3370558 1.3370558 :EIG00046: 1.3715017 1.4053035 1.4335503 1.4335503 1.4611832 :EIG00051: 1.5465728 1.5465728 1.6408484 1.6982645 1.7050221 :EIG00056: 1.7050221 1.7077693 1.7301404 1.7629240 1.8656078 :EIG00061: 1.9274071 1.9274071 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155992 0.210811 2.00000000 :BAN00023: 23 0.181682 0.225275 2.00000000 :BAN00024: 24 0.209771 0.292003 2.00000000 :BAN00025: 25 0.239913 0.292003 2.00000000 :BAN00026: 26 0.240501 0.323327 2.00000000 :BAN00027: 27 0.265688 0.330025 2.00000000 :BAN00028: 28 0.274095 0.372482 1.96320261 :BAN00029: 29 0.315582 0.401029 1.88749310 :BAN00030: 30 0.316573 0.414200 1.81823787 :BAN00031: 31 0.347254 0.471890 0.21397074 :BAN00032: 32 0.347815 0.485199 0.11709568 :BAN00033: 33 0.421606 0.591663 0.00000000 :BAN00034: 34 0.421715 0.591663 0.00000000 :BAN00035: 35 0.678561 0.857524 0.00000000 :BAN00036: 36 0.679892 0.877341 0.00000000 :BAN00037: 37 0.699671 0.914803 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86639 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5191 6.2618 0.0328 2.1655 4.3537 0.0000 1.3554 1.1945 1.2996 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: 0.0800 -0.4410 6.0620 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1824 6.2022 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.269188 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -0.3969 0.0145 -0.4422 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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.484797 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058026104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418765609 Ry :2S 001: 2S -59.343420808 Ry :2PP001: 2P* -51.045507582 Ry :2P 001: 2P -50.128096936 Ry :3S 001: 3S -6.015569511 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 854.646 0.000 0.000 -854.646 :1S 002: 1S -2322.268279377 Ry :2S 002: 2S -355.324526291 Ry :2PP002: 2P* -332.849673009 Ry :2P 002: 2P -312.674733132 Ry :3S 002: 3S -70.068770971 Ry :3PP002: 3P* -60.830912231 Ry :3P 002: 3P -57.070603865 Ry :3DD002: 3D* -40.782472099 Ry :3D 002: 3D -39.996189517 Ry :4S 002: 4S -11.268170889 Ry :4PP002: 4P* -8.094408633 Ry :4P 002: 4P -7.380970536 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851238 0.000000 14883.085963 14888.937201 :RTO002: 2 114.716044 0.000000 226135.408796 226250.124840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0001091 for atom 1 spin 1) 0.0000787 :BIG check (qbig,qrms,qtot) 0.364D-04 0.597D-04 0.787D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37653 DISTAN 0.0000319 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000249 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.4408 Expected 0.3868 Next 0.5691 All 0.4761 :INFO : Bounds 0.231D+00 0.200D+00 0.176D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 3.098 RED 0.441 PRED 0.387 NEXT 0.569 :INFO : DMIXM and Projections 0.176D+00 0.569D+00 :DIRP : |BROYD|= 0.326D-03 |PRATT|= 0.108D-03 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.465D-03 |PRATT|= 0.281D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270491 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.701 0.000 0.000 -48.701 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.701 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.701000000 partial forces ------- FeTe.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26404 *10**21 V / m**2 V20 TOT/SRF= -0.22867 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 0.13202 0.00000 0.00000 0.13202 0.00000 0.00000 0.00000 0.13202 0.00000 0.00000 0.13202 0.00000 0.00000 0.00000 -0.26404 0.00000 0.00000 -0.26404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43183 *10**21 V / m**2 V20 TOT/SRF= -7.30218 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 4.21592 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 806.596 0.000 0.000 806.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394914E-03 :DEN : DENSITY INTEGRALS = -12809.105013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48868 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22219 -0.48868 -0.73351 v5,v5c,v5x 0.12967 0.64111 -0.51144 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70144 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272465 -3.5272465 -3.5200129 -3.5200129 -3.5188771 :EIG00006: -3.5172755 -2.2577346 -2.2577095 -2.2564997 -2.2564106 :EIG00011: -2.2562565 -2.2562565 -2.2560125 -2.2560125 -2.2549079 :EIG00016: -2.2548659 -0.4891575 -0.3861558 0.0060651 0.1529015 :EIG00021: 0.1882060 0.1882060 0.2058837 0.2768545 0.2768545 :EIG00026: 0.2864116 0.3179739 0.3724712 0.3901016 0.3901016 :EIG00031: 0.4161609 0.4577754 0.5916608 0.5916608 0.6902113 :EIG00036: 0.7936353 0.7969047 0.8609267 0.8609267 0.8679413 :EIG00041: 1.1335948 1.1476446 1.1560473 1.3370544 1.3370544 :EIG00046: 1.3715045 1.4053043 1.4335510 1.4335510 1.4611828 :EIG00051: 1.5465689 1.5465689 1.6408366 1.6982623 1.7050205 :EIG00056: 1.7050205 1.7077654 1.7301392 1.7629104 1.8656024 :EIG00061: 1.9274097 1.9274097 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155989 0.210807 2.00000000 :BAN00023: 23 0.181679 0.225273 2.00000000 :BAN00024: 24 0.209768 0.291998 2.00000000 :BAN00025: 25 0.239909 0.291998 2.00000000 :BAN00026: 26 0.240497 0.323322 2.00000000 :BAN00027: 27 0.265684 0.330021 2.00000000 :BAN00028: 28 0.274091 0.372480 1.96320299 :BAN00029: 29 0.315578 0.401026 1.88747889 :BAN00030: 30 0.316569 0.414197 1.81824331 :BAN00031: 31 0.347249 0.471887 0.21397888 :BAN00032: 32 0.347810 0.485197 0.11709594 :BAN00033: 33 0.421603 0.591661 0.00000000 :BAN00034: 34 0.421712 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857520 0.00000000 :BAN00036: 36 0.679888 0.877337 0.00000000 :BAN00037: 37 0.699670 0.914799 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86639 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5191 6.2618 0.0328 2.1655 4.3537 0.0000 1.3554 1.1945 1.2996 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: 0.0800 -0.4410 6.0620 -3.4860 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1824 6.2022 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.270784 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: 1.2769 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: 1.1505 -0.3969 0.0145 -0.4422 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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.485190 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058185960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418761178 Ry :2S 001: 2S -59.343418130 Ry :2PP001: 2P* -51.045504611 Ry :2P 001: 2P -50.128093992 Ry :3S 001: 3S -6.015572875 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.209 0.000 0.000 -855.209 :1S 002: 1S -2322.268278167 Ry :2S 002: 2S -355.324524503 Ry :2PP002: 2P* -332.849671266 Ry :2P 002: 2P -312.674731373 Ry :3S 002: 3S -70.068769614 Ry :3PP002: 3P* -60.830910856 Ry :3P 002: 3P -57.070602518 Ry :3DD002: 3D* -40.782470642 Ry :3D 002: 3D -39.996188069 Ry :4S 002: 4S -11.268171187 Ry :4PP002: 4P* -8.094409084 Ry :4P 002: 4P -7.380971107 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851255 0.000000 14883.085802 14888.937057 :RTO002: 2 114.716036 0.000000 226135.407914 226250.123950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0001036 for atom 1 spin 1) 0.0000695 :BIG check (qbig,qrms,qtot) 0.345D-04 0.547D-04 0.695D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37628 DISTAN 0.0000171 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.7116 Expected 0.5691 Next 0.2551 All 0.8146 :INFO : Bounds 0.216D+00 0.200D+00 0.392D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.040 RED 0.712 PRED 0.569 NEXT 0.255 :INFO : DMIXM and Projections 0.200D+00 0.255D+00 :DIRP : |BROYD|= 0.305D-03 |PRATT|= 0.646D-04 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.654D-03 |PRATT|= 0.259D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270493 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.613 0.000 0.000 -48.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.613000000 partial forces ------- FeTe.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26158 *10**21 V / m**2 V20 TOT/SRF= -0.22653 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 0.13079 0.00000 0.00000 0.13079 0.00000 0.00000 0.00000 0.13079 0.00000 0.00000 0.13079 0.00000 0.00000 0.00000 -0.26158 0.00000 0.00000 -0.26158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10661E+00 :EFG002: EFG = -8.43360 *10**21 V / m**2 V20 TOT/SRF= -7.30371 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 4.21680 0.00000 0.00000 4.21680 0.00000 0.00000 0.00000 4.21680 0.00000 0.00000 4.21680 0.00000 0.00000 0.00000 -8.43360 0.00000 0.00000 -8.43360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.827 0.000 0.000 807.827 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396552E-03 :DEN : DENSITY INTEGRALS = -12809.106761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272284 -3.5272284 -3.5199947 -3.5199947 -3.5188692 :EIG00006: -3.5172676 -2.2577327 -2.2577075 -2.2564979 -2.2564088 :EIG00011: -2.2562537 -2.2562537 -2.2560096 -2.2560096 -2.2549050 :EIG00016: -2.2548630 -0.4891607 -0.3861599 0.0060669 0.1529100 :EIG00021: 0.1882099 0.1882099 0.2058965 0.2768560 0.2768560 :EIG00026: 0.2864178 0.3179801 0.3724885 0.3901069 0.3901069 :EIG00031: 0.4161776 0.4577773 0.5916620 0.5916620 0.6902072 :EIG00036: 0.7936349 0.7969056 0.8609285 0.8609285 0.8679381 :EIG00041: 1.1335933 1.1476482 1.1560499 1.3370535 1.3370535 :EIG00046: 1.3715096 1.4053053 1.4335523 1.4335523 1.4611801 :EIG00051: 1.5465686 1.5465686 1.6408249 1.6982602 1.7050185 :EIG00056: 1.7050185 1.7077634 1.7301423 1.7628973 1.8656005 :EIG00061: 1.9274150 1.9274150 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155992 0.210812 2.00000000 :BAN00023: 23 0.181680 0.225271 2.00000000 :BAN00024: 24 0.209770 0.292002 2.00000000 :BAN00025: 25 0.239918 0.292002 2.00000000 :BAN00026: 26 0.240506 0.323329 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274098 0.372498 1.96321908 :BAN00029: 29 0.315588 0.401030 1.88739513 :BAN00030: 30 0.316582 0.414200 1.81825086 :BAN00031: 31 0.347259 0.471893 0.21402215 :BAN00032: 32 0.347820 0.485201 0.11711278 :BAN00033: 33 0.421613 0.591662 0.00000000 :BAN00034: 34 0.421722 0.591662 0.00000000 :BAN00035: 35 0.678557 0.857521 0.00000000 :BAN00036: 36 0.679888 0.877336 0.00000000 :BAN00037: 37 0.699675 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5191 6.2617 0.0328 2.1655 4.3537 0.0000 1.3554 1.1944 1.2995 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: 0.0800 -0.4410 6.0620 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1824 6.2021 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.273436 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.483949 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057838919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418749566 Ry :2S 001: 2S -59.343399384 Ry :2PP001: 2P* -51.045486656 Ry :2P 001: 2P -50.128075969 Ry :3S 001: 3S -6.015557294 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.182 0.000 0.000 -856.182 :1S 002: 1S -2322.268253276 Ry :2S 002: 2S -355.324503131 Ry :2PP002: 2P* -332.849649081 Ry :2P 002: 2P -312.674709426 Ry :3S 002: 3S -70.068756154 Ry :3PP002: 3P* -60.830897062 Ry :3P 002: 3P -57.070589057 Ry :3DD002: 3D* -40.782456183 Ry :3D 002: 3D -39.996173728 Ry :4S 002: 4S -11.268166497 Ry :4PP002: 4P* -8.094404837 Ry :4P 002: 4P -7.380967237 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851251 0.000000 14883.085678 14888.936929 :RTO002: 2 114.716084 0.000000 226135.406483 226250.122567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0000115 for atom 1 spin 1) 0.0000107 :BIG check (qbig,qrms,qtot) 0.383D-05 0.761D-05 0.107D-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 7.37607 DISTAN 0.0000037 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000043 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.2103 Expected 0.2551 Next 0.3774 All 0.2051 :INFO : Bounds 0.400D+00 0.200D+00 0.265D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.978 RED 0.210 PRED 0.255 NEXT 0.377 :INFO : DMIXM and Projections 0.200D+00 0.377D+00 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.137D-04 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.531D-04 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270473 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE369:369. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26217 *10**21 V / m**2 V20 TOT/SRF= -0.22705 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 0.13109 0.00000 0.00000 0.13109 0.00000 0.00000 0.00000 0.13109 0.00000 0.00000 0.13109 0.00000 0.00000 0.00000 -0.26217 0.00000 0.00000 -0.26217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10661E+00 :EFG002: EFG = -8.43477 *10**21 V / m**2 V20 TOT/SRF= -7.30473 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 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 -8.43477 0.00000 0.00000 -8.43477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.964 0.000 0.000 807.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396429E-03 :DEN : DENSITY INTEGRALS = -12809.106701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272307 -3.5272307 -3.5199970 -3.5199970 -3.5188727 :EIG00006: -3.5172711 -2.2577332 -2.2577081 -2.2564984 -2.2564093 :EIG00011: -2.2562531 -2.2562531 -2.2560090 -2.2560090 -2.2549040 :EIG00016: -2.2548621 -0.4891608 -0.3861602 0.0060683 0.1529100 :EIG00021: 0.1882080 0.1882080 0.2058957 0.2768547 0.2768547 :EIG00026: 0.2864159 0.3179774 0.3724869 0.3901052 0.3901052 :EIG00031: 0.4161761 0.4577783 0.5916606 0.5916606 0.6902071 :EIG00036: 0.7936344 0.7969045 0.8609294 0.8609294 0.8679362 :EIG00041: 1.1335932 1.1476487 1.1560501 1.3370531 1.3370531 :EIG00046: 1.3715110 1.4053047 1.4335522 1.4335522 1.4611790 :EIG00051: 1.5465692 1.5465692 1.6408251 1.6982597 1.7050180 :EIG00056: 1.7050180 1.7077628 1.7301424 1.7628977 1.8656013 :EIG00061: 1.9274149 1.9274149 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155993 0.210813 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209770 0.292000 2.00000000 :BAN00025: 25 0.239917 0.292000 2.00000000 :BAN00026: 26 0.240504 0.323327 2.00000000 :BAN00027: 27 0.265692 0.330026 2.00000000 :BAN00028: 28 0.274096 0.372496 1.96321742 :BAN00029: 29 0.315587 0.401028 1.88739463 :BAN00030: 30 0.316580 0.414198 1.81825191 :BAN00031: 31 0.347256 0.471892 0.21402589 :BAN00032: 32 0.347817 0.485200 0.11711015 :BAN00033: 33 0.421611 0.591661 0.00000000 :BAN00034: 34 0.421720 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699675 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5191 6.2618 0.0328 2.1655 4.3537 0.0000 1.3554 1.1944 1.2995 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: 0.0800 -0.4410 6.0620 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1824 6.2021 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.273827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.483407 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057893640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418758374 Ry :2S 001: 2S -59.343406586 Ry :2PP001: 2P* -51.045494140 Ry :2P 001: 2P -50.128083427 Ry :3S 001: 3S -6.015560185 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.295 0.000 0.000 -856.295 :1S 002: 1S -2322.268248241 Ry :2S 002: 2S -355.324499313 Ry :2PP002: 2P* -332.849645013 Ry :2P 002: 2P -312.674705432 Ry :3S 002: 3S -70.068754398 Ry :3PP002: 3P* -60.830895221 Ry :3P 002: 3P -57.070587293 Ry :3DD002: 3D* -40.782454186 Ry :3D 002: 3D -39.996171760 Ry :4S 002: 4S -11.268166123 Ry :4PP002: 4P* -8.094404493 Ry :4P 002: 4P -7.380966925 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851249 0.000000 14883.085806 14888.937055 :RTO002: 2 114.716111 0.000000 226135.406382 226250.122493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000142 for atom 1 spin 1) 0.0000105 :BIG check (qbig,qrms,qtot) 0.473D-05 0.786D-05 0.105D-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 7.37609 DISTAN 0.0000027 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.6593 Expected 0.3774 Next 0.4747 All 0.5743 :INFO : Bounds 0.348D+00 0.200D+00 0.211D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.879 RED 0.659 PRED 0.377 NEXT 0.475 :INFO : DMIXM and Projections 0.200D+00 0.475D+00 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.984D-05 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.274D-04 |PRATT|= 0.304D-04 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.331 0.000 0.000 -48.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.331000000 partial forces ------- FeTe.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26243 *10**21 V / m**2 V20 TOT/SRF= -0.22727 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 0.13121 0.00000 0.00000 0.13121 0.00000 0.00000 0.00000 0.13121 0.00000 0.00000 0.13121 0.00000 0.00000 0.00000 -0.26243 0.00000 0.00000 -0.26243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10661E+00 :EFG002: EFG = -8.43484 *10**21 V / m**2 V20 TOT/SRF= -7.30478 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 4.21742 0.00000 0.00000 4.21742 0.00000 0.00000 0.00000 4.21742 0.00000 0.00000 4.21742 0.00000 0.00000 0.00000 -8.43484 0.00000 0.00000 -8.43484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.931 0.000 0.000 807.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439752E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396439E-03 :DEN : DENSITY INTEGRALS = -12809.106742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272309 -3.5272309 -3.5199972 -3.5199972 -3.5188728 :EIG00006: -3.5172712 -2.2577327 -2.2577076 -2.2564979 -2.2564088 :EIG00011: -2.2562524 -2.2562524 -2.2560083 -2.2560083 -2.2549033 :EIG00016: -2.2548613 -0.4891606 -0.3861600 0.0060686 0.1529101 :EIG00021: 0.1882080 0.1882080 0.2058957 0.2768547 0.2768547 :EIG00026: 0.2864159 0.3179772 0.3724868 0.3901051 0.3901051 :EIG00031: 0.4161759 0.4577785 0.5916605 0.5916605 0.6902071 :EIG00036: 0.7936343 0.7969045 0.8609296 0.8609296 0.8679359 :EIG00041: 1.1335930 1.1476488 1.1560503 1.3370531 1.3370531 :EIG00046: 1.3715116 1.4053047 1.4335524 1.4335524 1.4611789 :EIG00051: 1.5465694 1.5465694 1.6408245 1.6982597 1.7050179 :EIG00056: 1.7050179 1.7077628 1.7301425 1.7628972 1.8656015 :EIG00061: 1.9274151 1.9274151 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155993 0.210813 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209770 0.292000 2.00000000 :BAN00025: 25 0.239917 0.292000 2.00000000 :BAN00026: 26 0.240504 0.323326 2.00000000 :BAN00027: 27 0.265692 0.330026 2.00000000 :BAN00028: 28 0.274096 0.372496 1.96321724 :BAN00029: 29 0.315587 0.401028 1.88739497 :BAN00030: 30 0.316580 0.414198 1.81825200 :BAN00031: 31 0.347256 0.471892 0.21402597 :BAN00032: 32 0.347817 0.485200 0.11710982 :BAN00033: 33 0.421611 0.591661 0.00000000 :BAN00034: 34 0.421720 0.591661 0.00000000 :BAN00035: 35 0.678556 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699675 0.914797 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5191 6.2618 0.0328 2.1655 4.3537 0.0000 1.3554 1.1944 1.2995 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: 0.0800 -0.4410 6.0620 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4571 0.1824 6.2021 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.273815 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7416 0.1776 0.0543 0.2611 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.483320 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057882770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5694702853 = 26.128554748 sum_i Sigma_oo(i)*n(i)/2= 81.6298544326 *n/2= 81.6451691902 :EORB -0.746114042716 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418760286 Ry :2S 001: 2S -59.343407756 Ry :2PP001: 2P* -51.045495418 Ry :2P 001: 2P -50.128084695 Ry :3S 001: 3S -6.015560355 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.271 0.000 0.000 -856.271 :1S 002: 1S -2322.268247076 Ry :2S 002: 2S -355.324498344 Ry :2PP002: 2P* -332.849644009 Ry :2P 002: 2P -312.674704439 Ry :3S 002: 3S -70.068753666 Ry :3PP002: 3P* -60.830894479 Ry :3P 002: 3P -57.070586559 Ry :3DD002: 3D* -40.782453429 Ry :3D 002: 3D -39.996171006 Ry :4S 002: 4S -11.268165482 Ry :4PP002: 4P* -8.094403854 Ry :4P 002: 4P -7.380966288 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851250 0.000000 14883.085835 14888.937085 :RTO002: 2 114.716084 0.000000 226135.406383 226250.122467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3993820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000140 for atom 1 spin 1) 0.0000092 :BIG check (qbig,qrms,qtot) 0.467D-05 0.733D-05 0.916D-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 7.37608 DISTAN 0.0000022 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 0.8953 Expected 0.4747 Next 0.1017 All 0.9723 :INFO : Bounds 0.200D+00 0.200D+00 0.983D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.818 RED 0.895 PRED 0.475 NEXT 0.102 :INFO : DMIXM and Projections 0.200D+00 0.102D+00 :DIRP : |BROYD|= 0.381D-04 |PRATT|= 0.760D-05 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.713D-04 |PRATT|= 0.295D-04 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.270477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.340 0.000 0.000 -48.340 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 -48.340 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 -48.340000000 partial forces ------- FeTe.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26285 *10**21 V / m**2 V20 TOT/SRF= -0.22764 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 0.13143 0.00000 0.00000 0.13143 0.00000 0.00000 0.00000 0.13143 0.00000 0.00000 0.13143 0.00000 0.00000 0.00000 -0.26285 0.00000 0.00000 -0.26285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43465 *10**21 V / m**2 V20 TOT/SRF= -7.30463 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 4.21733 0.00000 0.00000 4.21733 0.00000 0.00000 0.00000 4.21733 0.00000 0.00000 4.21733 0.00000 0.00000 0.00000 -8.43465 0.00000 0.00000 -8.43465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.838 0.000 0.000 807.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396562E-03 :DEN : DENSITY INTEGRALS = -12809.106892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272301 -3.5272301 -3.5199964 -3.5199964 -3.5188717 :EIG00006: -3.5172701 -2.2577314 -2.2577063 -2.2564966 -2.2564075 :EIG00011: -2.2562509 -2.2562509 -2.2560068 -2.2560068 -2.2549018 :EIG00016: -2.2548598 -0.4891602 -0.3861595 0.0060691 0.1529106 :EIG00021: 0.1882085 0.1882085 0.2058962 0.2768551 0.2768551 :EIG00026: 0.2864165 0.3179778 0.3724875 0.3901056 0.3901056 :EIG00031: 0.4161766 0.4577787 0.5916609 0.5916609 0.6902071 :EIG00036: 0.7936341 0.7969047 0.8609299 0.8609299 0.8679357 :EIG00041: 1.1335927 1.1476491 1.1560508 1.3370531 1.3370531 :EIG00046: 1.3715127 1.4053049 1.4335529 1.4335529 1.4611790 :EIG00051: 1.5465696 1.5465696 1.6408225 1.6982596 1.7050177 :EIG00056: 1.7050177 1.7077628 1.7301430 1.7628954 1.8656015 :EIG00061: 1.9274158 1.9274158 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210813 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209770 0.292000 2.00000000 :BAN00025: 25 0.239917 0.292000 2.00000000 :BAN00026: 26 0.240505 0.323327 2.00000000 :BAN00027: 27 0.265692 0.330026 2.00000000 :BAN00028: 28 0.274096 0.372497 1.96321782 :BAN00029: 29 0.315587 0.401029 1.88739341 :BAN00030: 30 0.316581 0.414199 1.81825212 :BAN00031: 31 0.347257 0.471892 0.21402638 :BAN00032: 32 0.347818 0.485201 0.11711027 :BAN00033: 33 0.421612 0.591661 0.00000000 :BAN00034: 34 0.421721 0.591661 0.00000000 :BAN00035: 35 0.678556 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699675 0.914797 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2632 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266211 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.419063 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057425730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418762028 Ry :2S 001: 2S -59.343407932 Ry :2PP001: 2P* -51.045495805 Ry :2P 001: 2P -50.128085063 Ry :3S 001: 3S -6.015559393 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.201 0.000 0.000 -856.201 :1S 002: 1S -2322.268245319 Ry :2S 002: 2S -355.324496797 Ry :2PP002: 2P* -332.849642429 Ry :2P 002: 2P -312.674702869 Ry :3S 002: 3S -70.068752253 Ry :3PP002: 3P* -60.830893060 Ry :3P 002: 3P -57.070585143 Ry :3DD002: 3D* -40.782452008 Ry :3D 002: 3D -39.996169586 Ry :4S 002: 4S -11.268164012 Ry :4PP002: 4P* -8.094402384 Ry :4P 002: 4P -7.380964817 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850596 0.000000 14883.085869 14888.936465 :RTO002: 2 114.719289 0.000000 226135.406381 226250.125670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004828 :DIS : CHARGE DISTANCE ( 0.0012743 for atom 1 spin 1) 0.0008786 :BIG check (qbig,qrms,qtot) 0.425D-03 0.681D-03 0.879D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001168 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004072 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 125.5127 Expected 0.1017 Next 0.0056 All 163.3046 :INFO : Bounds 0.100D+00 0.200D+00 0.178D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.020 RED 125.513 PRED 0.102 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.561D-02 :DIRP : |BROYD|= 0.915D-04 |PRATT|= 0.219D-03 ANGLE= 86.1 DEGREES :DIRB : |BROYD|= 0.157D-03 |PRATT|= 0.242D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.363 0.000 0.000 -48.363 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 -48.363 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 -48.363000000 partial forces ------- FeTe.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26255 *10**21 V / m**2 V20 TOT/SRF= -0.22738 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 0.13128 0.00000 0.00000 0.13128 0.00000 0.00000 0.00000 0.13128 0.00000 0.00000 0.13128 0.00000 0.00000 0.00000 -0.26255 0.00000 0.00000 -0.26255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43421 *10**21 V / m**2 V20 TOT/SRF= -7.30424 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 4.21710 0.00000 0.00000 4.21710 0.00000 0.00000 0.00000 4.21710 0.00000 0.00000 4.21710 0.00000 0.00000 0.00000 -8.43421 0.00000 0.00000 -8.43421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.831 0.000 0.000 807.831 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396271E-03 :DEN : DENSITY INTEGRALS = -12809.107007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272281 -3.5272281 -3.5199944 -3.5199944 -3.5188682 :EIG00006: -3.5172666 -2.2577316 -2.2577065 -2.2564967 -2.2564076 :EIG00011: -2.2562517 -2.2562517 -2.2560076 -2.2560076 -2.2549027 :EIG00016: -2.2548608 -0.4891600 -0.3861592 0.0060687 0.1529111 :EIG00021: 0.1882102 0.1882102 0.2058973 0.2768565 0.2768565 :EIG00026: 0.2864186 0.3179805 0.3724889 0.3901072 0.3901072 :EIG00031: 0.4161781 0.4577790 0.5916624 0.5916624 0.6902080 :EIG00036: 0.7936357 0.7969057 0.8609296 0.8609296 0.8679371 :EIG00041: 1.1335942 1.1476487 1.1560504 1.3370534 1.3370534 :EIG00046: 1.3715107 1.4053051 1.4335526 1.4335526 1.4611794 :EIG00051: 1.5465701 1.5465701 1.6408269 1.6982606 1.7050186 :EIG00056: 1.7050186 1.7077638 1.7301431 1.7628995 1.8656021 :EIG00061: 1.9274148 1.9274148 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181680 0.225271 2.00000000 :BAN00024: 24 0.209771 0.292002 2.00000000 :BAN00025: 25 0.239919 0.292002 2.00000000 :BAN00026: 26 0.240506 0.323330 2.00000000 :BAN00027: 27 0.265694 0.330028 2.00000000 :BAN00028: 28 0.274098 0.372498 1.96321857 :BAN00029: 29 0.315589 0.401030 1.88739600 :BAN00030: 30 0.316582 0.414200 1.81825079 :BAN00031: 31 0.347259 0.471893 0.21402247 :BAN00032: 32 0.347821 0.485202 0.11711217 :BAN00033: 33 0.421614 0.591662 0.00000000 :BAN00034: 34 0.421723 0.591662 0.00000000 :BAN00035: 35 0.678558 0.857522 0.00000000 :BAN00036: 36 0.679889 0.877338 0.00000000 :BAN00037: 37 0.699676 0.914799 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :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: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4198 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.265728 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: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7411 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.419305 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057375825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418754276 Ry :2S 001: 2S -59.343402027 Ry :2PP001: 2P* -51.045489602 Ry :2P 001: 2P -50.128078888 Ry :3S 001: 3S -6.015556780 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.173 0.000 0.000 -856.173 :1S 002: 1S -2322.268247159 Ry :2S 002: 2S -355.324498235 Ry :2PP002: 2P* -332.849643950 Ry :2P 002: 2P -312.674704366 Ry :3S 002: 3S -70.068753071 Ry :3PP002: 3P* -60.830893903 Ry :3P 002: 3P -57.070585967 Ry :3DD002: 3D* -40.782452895 Ry :3D 002: 3D -39.996170466 Ry :4S 002: 4S -11.268164642 Ry :4PP002: 4P* -8.094403009 Ry :4P 002: 4P -7.380965437 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850597 0.000000 14883.085769 14888.936366 :RTO002: 2 114.719350 0.000000 226135.406521 226250.125871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738026 :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= 7.4051617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004756 :DIS : CHARGE DISTANCE ( 0.0012636 for atom 1 spin 1) 0.0008696 :BIG check (qbig,qrms,qtot) 0.421D-03 0.675D-03 0.870D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001163 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004044 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.9946 Expected 0.0056 Next 0.0038 All 0.9932 :INFO : Bounds 0.101D+00 0.200D+00 0.262D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.102 RED 0.995 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.381D-02 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.226D-03 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.242D-02 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.342 0.000 0.000 -48.342 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 -48.342 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 -48.342000000 partial forces ------- FeTe.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26293 *10**21 V / m**2 V20 TOT/SRF= -0.22770 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 0.13146 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 -0.26293 0.00000 0.00000 -0.26293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43476 *10**21 V / m**2 V20 TOT/SRF= -7.30472 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 4.21738 0.00000 0.00000 4.21738 0.00000 0.00000 0.00000 4.21738 0.00000 0.00000 4.21738 0.00000 0.00000 0.00000 -8.43476 0.00000 0.00000 -8.43476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.932 0.000 0.000 807.932 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396409E-03 :DEN : DENSITY INTEGRALS = -12809.107106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272286 -3.5272286 -3.5199949 -3.5199949 -3.5188701 :EIG00006: -3.5172685 -2.2577309 -2.2577057 -2.2564960 -2.2564069 :EIG00011: -2.2562502 -2.2562502 -2.2560062 -2.2560062 -2.2549011 :EIG00016: -2.2548591 -0.4891600 -0.3861594 0.0060697 0.1529114 :EIG00021: 0.1882092 0.1882092 0.2058972 0.2768557 0.2768557 :EIG00026: 0.2864176 0.3179789 0.3724888 0.3901064 0.3901064 :EIG00031: 0.4161779 0.4577797 0.5916617 0.5916617 0.6902074 :EIG00036: 0.7936349 0.7969051 0.8609303 0.8609303 0.8679356 :EIG00041: 1.1335936 1.1476494 1.1560510 1.3370529 1.3370529 :EIG00046: 1.3715127 1.4053051 1.4335530 1.4335530 1.4611786 :EIG00051: 1.5465704 1.5465704 1.6408246 1.6982602 1.7050180 :EIG00056: 1.7050180 1.7077631 1.7301434 1.7628972 1.8656023 :EIG00061: 1.9274155 1.9274155 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225271 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240506 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372498 1.96321836 :BAN00029: 29 0.315588 0.401029 1.88739083 :BAN00030: 30 0.316582 0.414199 1.81825244 :BAN00031: 31 0.347258 0.471893 0.21402699 :BAN00032: 32 0.347819 0.485201 0.11711137 :BAN00033: 33 0.421613 0.591662 0.00000000 :BAN00034: 34 0.421722 0.591662 0.00000000 :BAN00035: 35 0.678557 0.857522 0.00000000 :BAN00036: 36 0.679888 0.877338 0.00000000 :BAN00037: 37 0.699676 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266148 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.418950 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057375089 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418761036 Ry :2S 001: 2S -59.343406329 Ry :2PP001: 2P* -51.045494266 Ry :2P 001: 2P -50.128083518 Ry :3S 001: 3S -6.015557781 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.258 0.000 0.000 -856.258 :1S 002: 1S -2322.268242186 Ry :2S 002: 2S -355.324494203 Ry :2PP002: 2P* -332.849639727 Ry :2P 002: 2P -312.674700199 Ry :3S 002: 3S -70.068750580 Ry :3PP002: 3P* -60.830891347 Ry :3P 002: 3P -57.070583469 Ry :3DD002: 3D* -40.782450225 Ry :3D 002: 3D -39.996167817 Ry :4S 002: 4S -11.268163231 Ry :4PP002: 4P* -8.094401632 Ry :4P 002: 4P -7.380964093 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850601 0.000000 14883.085863 14888.936464 :RTO002: 2 114.719316 0.000000 226135.406397 226250.125712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004808 :DIS : CHARGE DISTANCE ( 0.0012660 for atom 1 spin 1) 0.0008734 :BIG check (qbig,qrms,qtot) 0.422D-03 0.677D-03 0.873D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001167 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004062 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0040 Expected 0.0038 Next 0.0042 All 1.0045 :INFO : Bounds 0.100D+00 0.200D+00 0.237D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.334 RED 1.004 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.423D-02 :DIRP : |BROYD|= 0.568D-05 |PRATT|= 0.243D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.150D-04 |PRATT|= 0.243D-02 ANGLE= 93.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273963 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE374:374. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26271 *10**21 V / m**2 V20 TOT/SRF= -0.22752 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 0.13136 0.00000 0.00000 0.13136 0.00000 0.00000 0.00000 0.13136 0.00000 0.00000 0.13136 0.00000 0.00000 0.00000 -0.26271 0.00000 0.00000 -0.26271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43479 *10**21 V / m**2 V20 TOT/SRF= -7.30474 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 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 -8.43479 0.00000 0.00000 -8.43479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.956 0.000 0.000 807.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396404E-03 :DEN : DENSITY INTEGRALS = -12809.107041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272286 -3.5272286 -3.5199949 -3.5199949 -3.5188707 :EIG00006: -3.5172691 -2.2577314 -2.2577062 -2.2564965 -2.2564074 :EIG00011: -2.2562508 -2.2562508 -2.2560067 -2.2560067 -2.2549016 :EIG00016: -2.2548597 -0.4891602 -0.3861596 0.0060696 0.1529115 :EIG00021: 0.1882090 0.1882090 0.2058973 0.2768556 0.2768556 :EIG00026: 0.2864173 0.3179785 0.3724889 0.3901062 0.3901062 :EIG00031: 0.4161780 0.4577796 0.5916614 0.5916614 0.6902074 :EIG00036: 0.7936349 0.7969049 0.8609303 0.8609303 0.8679356 :EIG00041: 1.1335935 1.1476494 1.1560509 1.3370530 1.3370530 :EIG00046: 1.3715124 1.4053050 1.4335529 1.4335529 1.4611786 :EIG00051: 1.5465703 1.5465703 1.6408248 1.6982600 1.7050180 :EIG00056: 1.7050180 1.7077631 1.7301433 1.7628975 1.8656023 :EIG00061: 1.9274154 1.9274154 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225271 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240506 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372498 1.96321857 :BAN00029: 29 0.315588 0.401029 1.88738879 :BAN00030: 30 0.316582 0.414199 1.81825262 :BAN00031: 31 0.347258 0.471893 0.21402857 :BAN00032: 32 0.347819 0.485201 0.11711145 :BAN00033: 33 0.421613 0.591661 0.00000000 :BAN00034: 34 0.421722 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857522 0.00000000 :BAN00036: 36 0.679888 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266306 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.418963 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057391333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418761158 Ry :2S 001: 2S -59.343406652 Ry :2PP001: 2P* -51.045494566 Ry :2P 001: 2P -50.128083820 Ry :3S 001: 3S -6.015558028 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.277 0.000 0.000 -856.277 :1S 002: 1S -2322.268242886 Ry :2S 002: 2S -355.324494838 Ry :2PP002: 2P* -332.849640371 Ry :2P 002: 2P -312.674700841 Ry :3S 002: 3S -70.068751158 Ry :3PP002: 3P* -60.830891927 Ry :3P 002: 3P -57.070584048 Ry :3DD002: 3D* -40.782450808 Ry :3D 002: 3D -39.996168399 Ry :4S 002: 4S -11.268163773 Ry :4PP002: 4P* -8.094402171 Ry :4P 002: 4P -7.380964629 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850598 0.000000 14883.085863 14888.936461 :RTO002: 2 114.719334 0.000000 226135.406391 226250.125725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004793 :DIS : CHARGE DISTANCE ( 0.0012677 for atom 1 spin 1) 0.0008735 :BIG check (qbig,qrms,qtot) 0.423D-03 0.678D-03 0.874D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001167 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004064 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.0001 Expected 0.0042 Next 0.0035 All 1.0003 :INFO : Bounds 0.100D+00 0.200D+00 0.289D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.746 RED 1.000 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.346D-02 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.273D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.243D-02 ANGLE= 106.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273963 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE375:375. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26312 *10**21 V / m**2 V20 TOT/SRF= -0.22787 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 0.13156 0.00000 0.00000 0.13156 0.00000 0.00000 0.00000 0.13156 0.00000 0.00000 0.13156 0.00000 0.00000 0.00000 -0.26312 0.00000 0.00000 -0.26312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43479 *10**21 V / m**2 V20 TOT/SRF= -7.30474 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 4.21740 0.00000 0.00000 4.21740 0.00000 0.00000 0.00000 4.21740 0.00000 0.00000 4.21740 0.00000 0.00000 0.00000 -8.43479 0.00000 0.00000 -8.43479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.903 0.000 0.000 807.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396446E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396446E-03 :DEN : DENSITY INTEGRALS = -12809.107083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272289 -3.5272289 -3.5199952 -3.5199952 -3.5188699 :EIG00006: -3.5172683 -2.2577309 -2.2577057 -2.2564960 -2.2564069 :EIG00011: -2.2562503 -2.2562503 -2.2560062 -2.2560062 -2.2549011 :EIG00016: -2.2548592 -0.4891600 -0.3861594 0.0060695 0.1529110 :EIG00021: 0.1882091 0.1882091 0.2058968 0.2768557 0.2768557 :EIG00026: 0.2864176 0.3179789 0.3724883 0.3901063 0.3901063 :EIG00031: 0.4161775 0.4577795 0.5916617 0.5916617 0.6902073 :EIG00036: 0.7936346 0.7969052 0.8609301 0.8609301 0.8679357 :EIG00041: 1.1335934 1.1476494 1.1560511 1.3370529 1.3370529 :EIG00046: 1.3715129 1.4053052 1.4335531 1.4335531 1.4611787 :EIG00051: 1.5465703 1.5465703 1.6408240 1.6982602 1.7050180 :EIG00056: 1.7050180 1.7077630 1.7301434 1.7628965 1.8656021 :EIG00061: 1.9274157 1.9274157 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225271 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240506 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372498 1.96321802 :BAN00029: 29 0.315588 0.401029 1.88739362 :BAN00030: 30 0.316582 0.414199 1.81825212 :BAN00031: 31 0.347258 0.471893 0.21402516 :BAN00032: 32 0.347819 0.485201 0.11711107 :BAN00033: 33 0.421613 0.591662 0.00000000 :BAN00034: 34 0.421722 0.591662 0.00000000 :BAN00035: 35 0.678557 0.857522 0.00000000 :BAN00036: 36 0.679888 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266009 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.418978 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057381296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418760439 Ry :2S 001: 2S -59.343406030 Ry :2PP001: 2P* -51.045493928 Ry :2P 001: 2P -50.128083184 Ry :3S 001: 3S -6.015557949 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.239 0.000 0.000 -856.239 :1S 002: 1S -2322.268242818 Ry :2S 002: 2S -355.324494730 Ry :2PP002: 2P* -332.849640276 Ry :2P 002: 2P -312.674700742 Ry :3S 002: 3S -70.068750899 Ry :3PP002: 3P* -60.830891675 Ry :3P 002: 3P -57.070583788 Ry :3DD002: 3D* -40.782450569 Ry :3D 002: 3D -39.996168158 Ry :4S 002: 4S -11.268163304 Ry :4PP002: 4P* -8.094401695 Ry :4P 002: 4P -7.380964146 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850602 0.000000 14883.085857 14888.936459 :RTO002: 2 114.719307 0.000000 226135.406411 226250.125718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004819 :DIS : CHARGE DISTANCE ( 0.0012663 for atom 1 spin 1) 0.0008741 :BIG check (qbig,qrms,qtot) 0.422D-03 0.677D-03 0.874D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001168 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004065 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 1.0005 Expected 0.0035 Next 0.0036 All 1.0003 :INFO : Bounds 0.100D+00 0.200D+00 0.275D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 1.000 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.364D-02 :DIRP : |BROYD|= 0.554D-05 |PRATT|= 0.298D-03 ANGLE= 111.0 DEGREES :DIRB : |BROYD|= 0.282D-04 |PRATT|= 0.243D-02 ANGLE= 127.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273964 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE376:376. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26317 *10**21 V / m**2 V20 TOT/SRF= -0.22791 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 0.13159 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 -0.26317 0.00000 0.00000 -0.26317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43490 *10**21 V / m**2 V20 TOT/SRF= -7.30484 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 4.21745 0.00000 0.00000 4.21745 0.00000 0.00000 0.00000 4.21745 0.00000 0.00000 4.21745 0.00000 0.00000 0.00000 -8.43490 0.00000 0.00000 -8.43490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.914 0.000 0.000 807.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396437E-03 :DEN : DENSITY INTEGRALS = -12809.107043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272292 -3.5272292 -3.5199954 -3.5199954 -3.5188702 :EIG00006: -3.5172686 -2.2577312 -2.2577060 -2.2564963 -2.2564072 :EIG00011: -2.2562505 -2.2562505 -2.2560065 -2.2560065 -2.2549014 :EIG00016: -2.2548594 -0.4891601 -0.3861595 0.0060695 0.1529109 :EIG00021: 0.1882089 0.1882089 0.2058966 0.2768555 0.2768555 :EIG00026: 0.2864175 0.3179788 0.3724881 0.3901062 0.3901062 :EIG00031: 0.4161773 0.4577795 0.5916615 0.5916615 0.6902072 :EIG00036: 0.7936345 0.7969051 0.8609301 0.8609301 0.8679357 :EIG00041: 1.1335933 1.1476494 1.1560511 1.3370529 1.3370529 :EIG00046: 1.3715129 1.4053051 1.4335531 1.4335531 1.4611786 :EIG00051: 1.5465702 1.5465702 1.6408240 1.6982601 1.7050179 :EIG00056: 1.7050179 1.7077629 1.7301433 1.7628964 1.8656020 :EIG00061: 1.9274157 1.9274157 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240505 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372497 1.96321787 :BAN00029: 29 0.315588 0.401029 1.88739405 :BAN00030: 30 0.316581 0.414199 1.81825211 :BAN00031: 31 0.347258 0.471893 0.21402507 :BAN00032: 32 0.347819 0.485201 0.11711090 :BAN00033: 33 0.421613 0.591662 0.00000000 :BAN00034: 34 0.421722 0.591662 0.00000000 :BAN00035: 35 0.678557 0.857522 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266021 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.418974 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057393416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418760392 Ry :2S 001: 2S -59.343406193 Ry :2PP001: 2P* -51.045494067 Ry :2P 001: 2P -50.128083325 Ry :3S 001: 3S -6.015558182 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.249 0.000 0.000 -856.249 :1S 002: 1S -2322.268243153 Ry :2S 002: 2S -355.324495075 Ry :2PP002: 2P* -332.849640618 Ry :2P 002: 2P -312.674701084 Ry :3S 002: 3S -70.068751263 Ry :3PP002: 3P* -60.830892038 Ry :3P 002: 3P -57.070584151 Ry :3DD002: 3D* -40.782450931 Ry :3D 002: 3D -39.996168520 Ry :4S 002: 4S -11.268163626 Ry :4PP002: 4P* -8.094402009 Ry :4P 002: 4P -7.380964456 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850602 0.000000 14883.085858 14888.936461 :RTO002: 2 114.719319 0.000000 226135.406425 226250.125743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004818 :DIS : CHARGE DISTANCE ( 0.0012674 for atom 1 spin 1) 0.0008746 :BIG check (qbig,qrms,qtot) 0.422D-03 0.678D-03 0.875D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001168 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004069 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 1.0008 Expected 0.0036 Next 0.0019 All 1.0009 :INFO : Bounds 0.100D+00 0.200D+00 0.534D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.318 RED 1.001 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.187D-02 :DIRP : |BROYD|= 0.447D-04 |PRATT|= 0.314D-03 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.677D-04 |PRATT|= 0.243D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.335 0.000 0.000 -48.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.335000000 partial forces ------- FeTe.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26284 *10**21 V / m**2 V20 TOT/SRF= -0.22763 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 0.13142 0.00000 0.00000 0.13142 0.00000 0.00000 0.00000 0.13142 0.00000 0.00000 0.13142 0.00000 0.00000 0.00000 -0.26284 0.00000 0.00000 -0.26284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43472 *10**21 V / m**2 V20 TOT/SRF= -7.30468 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 4.21736 0.00000 0.00000 4.21736 0.00000 0.00000 0.00000 4.21736 0.00000 0.00000 4.21736 0.00000 0.00000 0.00000 -8.43472 0.00000 0.00000 -8.43472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.925 0.000 0.000 807.925 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396587E-03 :DEN : DENSITY INTEGRALS = -12809.107061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272289 -3.5272289 -3.5199951 -3.5199951 -3.5188703 :EIG00006: -3.5172687 -2.2577310 -2.2577059 -2.2564962 -2.2564071 :EIG00011: -2.2562505 -2.2562505 -2.2560064 -2.2560064 -2.2549014 :EIG00016: -2.2548595 -0.4891603 -0.3861596 0.0060692 0.1529109 :EIG00021: 0.1882090 0.1882090 0.2058968 0.2768555 0.2768555 :EIG00026: 0.2864174 0.3179787 0.3724884 0.3901062 0.3901062 :EIG00031: 0.4161775 0.4577791 0.5916614 0.5916614 0.6902070 :EIG00036: 0.7936343 0.7969050 0.8609299 0.8609299 0.8679358 :EIG00041: 1.1335930 1.1476493 1.1560510 1.3370530 1.3370530 :EIG00046: 1.3715129 1.4053051 1.4335530 1.4335530 1.4611788 :EIG00051: 1.5465698 1.5465698 1.6408228 1.6982599 1.7050178 :EIG00056: 1.7050178 1.7077628 1.7301433 1.7628954 1.8656016 :EIG00061: 1.9274159 1.9274159 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240505 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372498 1.96321842 :BAN00029: 29 0.315588 0.401029 1.88739161 :BAN00030: 30 0.316582 0.414199 1.81825230 :BAN00031: 31 0.347258 0.471893 0.21402635 :BAN00032: 32 0.347819 0.485201 0.11711133 :BAN00033: 33 0.421613 0.591661 0.00000000 :BAN00034: 34 0.421722 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914797 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266140 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.419022 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -83.057392100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418759896 Ry :2S 001: 2S -59.343405630 Ry :2PP001: 2P* -51.045493503 Ry :2P 001: 2P -50.128082761 Ry :3S 001: 3S -6.015558026 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.263 0.000 0.000 -856.263 :1S 002: 1S -2322.268243406 Ry :2S 002: 2S -355.324495131 Ry :2PP002: 2P* -332.849640708 Ry :2P 002: 2P -312.674701165 Ry :3S 002: 3S -70.068751111 Ry :3PP002: 3P* -60.830891895 Ry :3P 002: 3P -57.070584001 Ry :3DD002: 3D* -40.782450800 Ry :3D 002: 3D -39.996168386 Ry :4S 002: 4S -11.268163487 Ry :4PP002: 4P* -8.094401887 Ry :4P 002: 4P -7.380964346 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850600 0.000000 14883.085839 14888.936439 :RTO002: 2 114.719300 0.000000 226135.406333 226250.125633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004808 :DIS : CHARGE DISTANCE ( 0.0012651 for atom 1 spin 1) 0.0008730 :BIG check (qbig,qrms,qtot) 0.422D-03 0.677D-03 0.873D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001167 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004063 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9985 Expected 0.0019 Next 0.0023 All 0.9985 :INFO : Bounds 0.100D+00 0.200D+00 0.432D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.611 RED 0.999 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.231D-02 :DIRP : |BROYD|= 0.727D-05 |PRATT|= 0.335D-03 ANGLE= 101.5 DEGREES :DIRB : |BROYD|= 0.131D-04 |PRATT|= 0.244D-02 ANGLE= 64.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.338 0.000 0.000 -48.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.338000000 partial forces ------- FeTe.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26290 *10**21 V / m**2 V20 TOT/SRF= -0.22767 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 0.13145 0.00000 0.00000 0.13145 0.00000 0.00000 0.00000 0.13145 0.00000 0.00000 0.13145 0.00000 0.00000 0.00000 -0.26290 0.00000 0.00000 -0.26290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43477 *10**21 V / m**2 V20 TOT/SRF= -7.30473 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 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 4.21739 0.00000 0.00000 4.21739 0.00000 0.00000 0.00000 -8.43477 0.00000 0.00000 -8.43477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.930 0.000 0.000 807.930 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396589E-03 :DEN : DENSITY INTEGRALS = -12809.107107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272289 -3.5272289 -3.5199952 -3.5199952 -3.5188701 :EIG00006: -3.5172685 -2.2577308 -2.2577057 -2.2564960 -2.2564069 :EIG00011: -2.2562502 -2.2562502 -2.2560061 -2.2560061 -2.2549011 :EIG00016: -2.2548591 -0.4891602 -0.3861596 0.0060693 0.1529110 :EIG00021: 0.1882090 0.1882090 0.2058968 0.2768555 0.2768555 :EIG00026: 0.2864175 0.3179788 0.3724884 0.3901063 0.3901063 :EIG00031: 0.4161775 0.4577792 0.5916615 0.5916615 0.6902070 :EIG00036: 0.7936343 0.7969050 0.8609300 0.8609300 0.8679357 :EIG00041: 1.1335930 1.1476493 1.1560510 1.3370530 1.3370530 :EIG00046: 1.3715130 1.4053051 1.4335530 1.4335530 1.4611788 :EIG00051: 1.5465699 1.5465699 1.6408229 1.6982599 1.7050178 :EIG00056: 1.7050178 1.7077628 1.7301433 1.7628955 1.8656016 :EIG00061: 1.9274159 1.9274159 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225270 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240505 0.323328 2.00000000 :BAN00027: 27 0.265693 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372498 1.96321830 :BAN00029: 29 0.315588 0.401029 1.88739248 :BAN00030: 30 0.316582 0.414199 1.81825214 :BAN00031: 31 0.347258 0.471893 0.21402589 :BAN00032: 32 0.347819 0.485201 0.11711119 :BAN00033: 33 0.421613 0.591661 0.00000000 :BAN00034: 34 0.421722 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914797 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266072 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.418961 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -83.057382242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418760033 Ry :2S 001: 2S -59.343405645 Ry :2PP001: 2P* -51.045493533 Ry :2P 001: 2P -50.128082790 Ry :3S 001: 3S -6.015557997 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.268 0.000 0.000 -856.268 :1S 002: 1S -2322.268242631 Ry :2S 002: 2S -355.324494436 Ry :2PP002: 2P* -332.849639995 Ry :2P 002: 2P -312.674700457 Ry :3S 002: 3S -70.068750582 Ry :3PP002: 3P* -60.830891359 Ry :3P 002: 3P -57.070583472 Ry :3DD002: 3D* -40.782450250 Ry :3D 002: 3D -39.996167839 Ry :4S 002: 4S -11.268163152 Ry :4PP002: 4P* -8.094401566 Ry :4P 002: 4P -7.380964035 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850600 0.000000 14883.085840 14888.936440 :RTO002: 2 114.719295 0.000000 226135.406290 226250.125585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004803 :DIS : CHARGE DISTANCE ( 0.0012673 for atom 1 spin 1) 0.0008738 :BIG check (qbig,qrms,qtot) 0.422D-03 0.678D-03 0.874D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001168 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004064 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.0008 Expected 0.0023 Next 0.0017 All 1.0003 :INFO : Bounds 0.100D+00 0.200D+00 0.586D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.180 RED 1.001 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.171D-02 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.377D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.310D-04 |PRATT|= 0.244D-02 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.338 0.000 0.000 -48.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.338000000 partial forces ------- FeTe.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26281 *10**21 V / m**2 V20 TOT/SRF= -0.22760 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 0.13141 0.00000 0.00000 0.13141 0.00000 0.00000 0.00000 0.13141 0.00000 0.00000 0.13141 0.00000 0.00000 0.00000 -0.26281 0.00000 0.00000 -0.26281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.43451 *10**21 V / m**2 V20 TOT/SRF= -7.30450 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 4.21725 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 -8.43451 0.00000 0.00000 -8.43451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 807.860 0.000 0.000 807.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4439946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396547E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4396547E-03 :DEN : DENSITY INTEGRALS = -12809.106990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64111 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22217 -0.48866 -0.73351 v5,v5c,v5x 0.12968 0.64111 -0.51143 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71232 -0.70143 v5,v5c,v5x 0.01088 0.71232 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272293 -3.5272293 -3.5199956 -3.5199956 -3.5188707 :EIG00006: -3.5172691 -2.2577310 -2.2577058 -2.2564962 -2.2564070 :EIG00011: -2.2562506 -2.2562506 -2.2560066 -2.2560066 -2.2549016 :EIG00016: -2.2548596 -0.4891601 -0.3861594 0.0060690 0.1529107 :EIG00021: 0.1882089 0.1882089 0.2058965 0.2768555 0.2768555 :EIG00026: 0.2864171 0.3179785 0.3724880 0.3901061 0.3901061 :EIG00031: 0.4161771 0.4577789 0.5916615 0.5916615 0.6902072 :EIG00036: 0.7936343 0.7969051 0.8609298 0.8609298 0.8679360 :EIG00041: 1.1335930 1.1476492 1.1560509 1.3370531 1.3370531 :EIG00046: 1.3715127 1.4053052 1.4335531 1.4335531 1.4611791 :EIG00051: 1.5465698 1.5465698 1.6408231 1.6982600 1.7050179 :EIG00056: 1.7050179 1.7077629 1.7301432 1.7628957 1.8656016 :EIG00061: 1.9274158 1.9274158 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155994 0.210814 2.00000000 :BAN00023: 23 0.181679 0.225271 2.00000000 :BAN00024: 24 0.209771 0.292001 2.00000000 :BAN00025: 25 0.239918 0.292001 2.00000000 :BAN00026: 26 0.240505 0.323328 2.00000000 :BAN00027: 27 0.265692 0.330027 2.00000000 :BAN00028: 28 0.274097 0.372497 1.96321807 :BAN00029: 29 0.315588 0.401029 1.88739338 :BAN00030: 30 0.316581 0.414199 1.81825220 :BAN00031: 31 0.347257 0.471892 0.21402542 :BAN00032: 32 0.347819 0.485201 0.11711093 :BAN00033: 33 0.421612 0.591661 0.00000000 :BAN00034: 34 0.421721 0.591661 0.00000000 :BAN00035: 35 0.678557 0.857521 0.00000000 :BAN00036: 36 0.679887 0.877337 0.00000000 :BAN00037: 37 0.699676 0.914798 0.00000000 Energy to separate low and high energystates: -0.04393 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86640 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2631 0.0328 2.1654 4.3537 0.0000 1.3503 1.1924 1.3005 2.4199 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1296 0.4570 0.1823 6.2035 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.266113 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7556 9.9766 0.0152 0.6052 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: 1.1505 -0.3970 0.0145 -0.4422 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 0.1499 1.7410 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.419131 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057400256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418760296 Ry :2S 001: 2S -59.343406228 Ry :2PP001: 2P* -51.045494079 Ry :2P 001: 2P -50.128083339 Ry :3S 001: 3S -6.015558484 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.211 0.000 0.000 -856.211 :1S 002: 1S -2322.268244761 Ry :2S 002: 2S -355.324496252 Ry :2PP002: 2P* -332.849641881 Ry :2P 002: 2P -312.674702322 Ry :3S 002: 3S -70.068751747 Ry :3PP002: 3P* -60.830892551 Ry :3P 002: 3P -57.070584638 Ry :3DD002: 3D* -40.782451496 Ry :3D 002: 3D -39.996169075 Ry :4S 002: 4S -11.268163651 Ry :4PP002: 4P* -8.094402030 Ry :4P 002: 4P -7.380964470 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850600 0.000000 14883.085842 14888.936442 :RTO002: 2 114.719292 0.000000 226135.406403 226250.125695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3979224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2738101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0243466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004824 :DIS : CHARGE DISTANCE ( 0.0012689 for atom 1 spin 1) 0.0008756 :BIG check (qbig,qrms,qtot) 0.423D-03 0.679D-03 0.876D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0001166 :CHARG: CLM CHARGE TOTAL 4.78514 DISTAN 0.0004063 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.576D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.9988 Expected 0.0017 Next 0.5321 All 0.9999 :INFO : Bounds 0.100D+00 0.200D+00 0.188D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.760 RED 0.999 PRED 0.002 NEXT 0.532 :INFO : DMIXM and Projections 0.100D+00 0.532D+00 :DIRP : |BROYD|= 0.473D-02 |PRATT|= 0.419D-03 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.152D-01 |PRATT|= 0.245D-02 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4049082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.351 0.000 0.000 -48.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -48.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -48.351000000 partial forces ------- FeTe.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.24117 *10**21 V / m**2 V20 TOT/SRF= -0.20886 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 0.12058 0.00000 0.00000 0.12058 0.00000 0.00000 0.00000 0.12058 0.00000 0.00000 0.12058 0.00000 0.00000 0.00000 -0.24117 0.00000 0.00000 -0.24117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.35955 *10**21 V / m**2 V20 TOT/SRF= -7.23958 0.01435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17977 0.00000 0.00000 4.17977 0.00000 0.00000 0.00000 4.17977 0.00000 0.00000 4.17977 0.00000 0.00000 0.00000 -8.35955 0.00000 0.00000 -8.35955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.707 0.000 0.000 793.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394255E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394255E-03 :DEN : DENSITY INTEGRALS = -12809.114464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48871 0.64088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22212 -0.48871 -0.73341 v5,v5c,v5x 0.12949 0.64088 -0.51139 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71231 -0.70146 v5,v5c,v5x 0.01085 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271156 -3.5271156 -3.5198808 -3.5198808 -3.5186513 :EIG00006: -3.5170493 -2.2576635 -2.2576383 -2.2564291 -2.2563402 :EIG00011: -2.2562174 -2.2562174 -2.2559734 -2.2559734 -2.2548779 :EIG00016: -2.2548359 -0.4891203 -0.3861043 0.0060423 0.1529593 :EIG00021: 0.1883435 0.1883435 0.2059706 0.2769587 0.2769587 :EIG00026: 0.2865330 0.3181353 0.3725799 0.3902145 0.3902145 :EIG00031: 0.4162618 0.4577470 0.5917418 0.5917418 0.6902627 :EIG00036: 0.7937024 0.7969434 0.8609142 0.8609142 0.8680088 :EIG00041: 1.1336244 1.1476026 1.1560150 1.3370896 1.3370896 :EIG00046: 1.3714177 1.4053064 1.4335282 1.4335282 1.4612432 :EIG00051: 1.5465739 1.5465739 1.6408895 1.6982771 1.7050396 :EIG00056: 1.7050396 1.7078230 1.7301480 1.7630051 1.8656031 :EIG00061: 1.9273864 1.9273864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155988 0.210825 2.00000000 :BAN00023: 23 0.181764 0.225340 2.00000000 :BAN00024: 24 0.209809 0.292132 2.00000000 :BAN00025: 25 0.240019 0.292132 2.00000000 :BAN00026: 26 0.240607 0.323488 2.00000000 :BAN00027: 27 0.265794 0.330103 2.00000000 :BAN00028: 28 0.274220 0.372589 1.96330252 :BAN00029: 29 0.315711 0.401133 1.88752035 :BAN00030: 30 0.316693 0.414303 1.81813168 :BAN00031: 31 0.347430 0.471961 0.21382642 :BAN00032: 32 0.347990 0.485262 0.11721903 :BAN00033: 33 0.421708 0.591742 0.00000000 :BAN00034: 34 0.421817 0.591742 0.00000000 :BAN00035: 35 0.678609 0.857530 0.00000000 :BAN00036: 36 0.679940 0.877355 0.00000000 :BAN00037: 37 0.699666 0.914855 0.00000000 Energy to separate low and high energystates: -0.04396 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86650 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5190 6.2624 0.0328 2.1654 4.3537 0.0000 1.3501 1.1927 1.3007 2.4190 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3701 0.1297 0.4570 0.1824 6.2028 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.233572 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1505 -0.3969 0.0145 -0.4422 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: 0.1263 0.1500 1.7414 0.1777 0.0543 0.2612 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.433667 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.052486780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5675721466 = 26.1283061891 sum_i Sigma_oo(i)*n(i)/2= 81.6283603631 *n/2= 81.6697543261 :EORB -0.75000701261 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418458607 Ry :2S 001: 2S -59.343130351 Ry :2PP001: 2P* -51.045211923 Ry :2P 001: 2P -50.127801791 Ry :3S 001: 3S -6.015404177 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 844.846 0.000 0.000 -844.846 :1S 002: 1S -2322.268435934 Ry :2S 002: 2S -355.324629753 Ry :2PP002: 2P* -332.849787731 Ry :2P 002: 2P -312.674844529 Ry :3S 002: 3S -70.068779403 Ry :3PP002: 3P* -60.830924643 Ry :3P 002: 3P -57.070612689 Ry :3DD002: 3D* -40.782491882 Ry :3D 002: 3D -39.996207972 Ry :4S 002: 4S -11.268120652 Ry :4PP002: 4P* -8.094358427 Ry :4P 002: 4P -7.380919859 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850263 0.000000 14883.082043 14888.932306 :RTO002: 2 114.715384 0.000000 226135.408248 226250.123632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3989489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0245917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4049082 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003446 :DIS : CHARGE DISTANCE ( 0.0006454 for atom 1 spin 1) 0.0004950 :BIG check (qbig,qrms,qtot) 0.215D-03 0.366D-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 7.37739 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0001950 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.8979 Expected 0.5321 Next 0.9645 All 0.5094 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 5.346 RED 0.898 PRED 0.532 NEXT 0.965 :INFO : DMIXM and Projections 0.104D+00 0.965D+00 :DIRP : |BROYD|= 0.496D-03 |PRATT|= 0.473D-03 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.129D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4048616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.139 0.000 0.000 -51.139 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -51.139 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -51.139000000 partial forces ------- FeTe.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23562 *10**21 V / m**2 V20 TOT/SRF= -0.20406 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 0.11781 0.00000 0.00000 0.11781 0.00000 0.00000 0.00000 0.11781 0.00000 0.00000 0.11781 0.00000 0.00000 0.00000 -0.23562 0.00000 0.00000 -0.23562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10661E+00 :EFG002: EFG = -8.35064 *10**21 V / m**2 V20 TOT/SRF= -7.23186 0.01435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.17532 0.00000 0.00000 4.17532 0.00000 0.00000 0.00000 4.17532 0.00000 0.00000 4.17532 0.00000 0.00000 0.00000 -8.35064 0.00000 0.00000 -8.35064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.481 0.000 0.000 794.481 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393576E-03 :DEN : DENSITY INTEGRALS = -12809.116317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48870 0.64088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22209 -0.48870 -0.73340 v5,v5c,v5x 0.12948 0.64088 -0.51139 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71231 -0.70146 v5,v5c,v5x 0.01085 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5270509 -3.5270509 -3.5198157 -3.5198157 -3.5185994 :EIG00006: -3.5169973 -2.2576753 -2.2576501 -2.2564409 -2.2563520 :EIG00011: -2.2562301 -2.2562301 -2.2559860 -2.2559860 -2.2548909 :EIG00016: -2.2548489 -0.4891254 -0.3861109 0.0060471 0.1529902 :EIG00021: 0.1883719 0.1883719 0.2060192 0.2769771 0.2769771 :EIG00026: 0.2865646 0.3181707 0.3726375 0.3902428 0.3902428 :EIG00031: 0.4163225 0.4577506 0.5917549 0.5917549 0.6902621 :EIG00036: 0.7937159 0.7969498 0.8609200 0.8609200 0.8680048 :EIG00041: 1.1336298 1.1476063 1.1560182 1.3370913 1.3370913 :EIG00046: 1.3714123 1.4053073 1.4335261 1.4335261 1.4612395 :EIG00051: 1.5465791 1.5465791 1.6408911 1.6982761 1.7050387 :EIG00056: 1.7050387 1.7078244 1.7301586 1.7630058 1.8656044 :EIG00061: 1.9273927 1.9273927 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155999 0.210843 2.00000000 :BAN00023: 23 0.181777 0.225344 2.00000000 :BAN00024: 24 0.209823 0.292158 2.00000000 :BAN00025: 25 0.240058 0.292158 2.00000000 :BAN00026: 26 0.240645 0.323528 2.00000000 :BAN00027: 27 0.265833 0.330128 2.00000000 :BAN00028: 28 0.274257 0.372647 1.96335643 :BAN00029: 29 0.315757 0.401157 1.88733147 :BAN00030: 30 0.316742 0.414324 1.81812050 :BAN00031: 31 0.347480 0.471983 0.21391278 :BAN00032: 32 0.348041 0.485281 0.11727882 :BAN00033: 33 0.421750 0.591755 0.00000000 :BAN00034: 34 0.421858 0.591755 0.00000000 :BAN00035: 35 0.678622 0.857535 0.00000000 :BAN00036: 36 0.679952 0.877361 0.00000000 :BAN00037: 37 0.699679 0.914862 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86654 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5193 6.2600 0.0328 2.1655 4.3538 0.0000 1.3507 1.1909 1.3018 2.4166 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4410 6.0620 -3.4857 0.0596 -0.4572 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: 0.3701 0.1294 0.4573 0.1826 6.2004 0.3027 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.244464 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: 1.2769 1.7568 9.9765 0.0152 0.6058 1.1510 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: 1.1506 -0.3969 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1498 1.7423 0.1777 0.0543 0.2616 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.496926 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.049829262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418380580 Ry :2S 001: 2S -59.343043589 Ry :2PP001: 2P* -51.045125747 Ry :2P 001: 2P -50.127715573 Ry :3S 001: 3S -6.015340841 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.372 0.000 0.000 -845.372 :1S 002: 1S -2322.268453619 Ry :2S 002: 2S -355.324646900 Ry :2PP002: 2P* -332.849804995 Ry :2P 002: 2P -312.674861759 Ry :3S 002: 3S -70.068795271 Ry :3PP002: 3P* -60.830940571 Ry :3P 002: 3P -57.070628545 Ry :3DD002: 3D* -40.782507921 Ry :3D 002: 3D -39.996223987 Ry :4S 002: 4S -11.268133870 Ry :4PP002: 4P* -8.094371489 Ry :4P 002: 4P -7.380932792 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851009 0.000000 14883.081499 14888.932508 :RTO002: 2 114.716854 0.000000 226135.407949 226250.124803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4012015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2709742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0255428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4048616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006142 :DIS : CHARGE DISTANCE ( 0.0011644 for atom 1 spin 1) 0.0008893 :BIG check (qbig,qrms,qtot) 0.388D-03 0.658D-03 0.889D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37736 DISTAN 0.0001764 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003061 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.4351 Expected 0.9645 Next 0.6014 All 1.5371 :INFO : Bounds 0.674D-01 0.200D+00 0.166D+00 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 5.106 RED 1.435 PRED 0.965 NEXT 0.601 :INFO : DMIXM and Projections 0.674D-01 0.601D+00 :DIRP : |BROYD|= 0.493D-03 |PRATT|= 0.378D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.128D-02 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4049243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.891 0.000 0.000 -50.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.891000000 partial forces ------- FeTe.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23922 *10**21 V / m**2 V20 TOT/SRF= -0.20717 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 0.11961 0.00000 0.00000 0.11961 0.00000 0.00000 0.00000 0.11961 0.00000 0.00000 0.11961 0.00000 0.00000 0.00000 -0.23922 0.00000 0.00000 -0.23922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10662E+00 :EFG002: EFG = -8.36133 *10**21 V / m**2 V20 TOT/SRF= -7.24112 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 4.18066 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 796.285 0.000 0.000 796.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393628E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393628E-03 :DEN : DENSITY INTEGRALS = -12809.114285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48872 0.64092 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22213 -0.48872 -0.73341 v5,v5c,v5x 0.12952 0.64092 -0.51140 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71231 -0.70146 v5,v5c,v5x 0.01085 0.71231 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271083 -3.5271083 -3.5198735 -3.5198735 -3.5186650 :EIG00006: -3.5170631 -2.2576724 -2.2576473 -2.2564379 -2.2563490 :EIG00011: -2.2562236 -2.2562236 -2.2559796 -2.2559796 -2.2548834 :EIG00016: -2.2548414 -0.4891278 -0.3861140 0.0060457 0.1529600 :EIG00021: 0.1883334 0.1883334 0.2059747 0.2769504 0.2769504 :EIG00026: 0.2865251 0.3181221 0.3725859 0.3902094 0.3902094 :EIG00031: 0.4162707 0.4577552 0.5917381 0.5917381 0.6902536 :EIG00036: 0.7936974 0.7969391 0.8609165 0.8609165 0.8679962 :EIG00041: 1.1336222 1.1476094 1.1560211 1.3370819 1.3370819 :EIG00046: 1.3714285 1.4053090 1.4335323 1.4335323 1.4612322 :EIG00051: 1.5465769 1.5465769 1.6408867 1.6982761 1.7050372 :EIG00056: 1.7050372 1.7078119 1.7301522 1.7629930 1.8656016 :EIG00061: 1.9273910 1.9273910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155990 0.210830 2.00000000 :BAN00023: 23 0.181757 0.225331 2.00000000 :BAN00024: 24 0.209810 0.292122 2.00000000 :BAN00025: 25 0.240015 0.292122 2.00000000 :BAN00026: 26 0.240603 0.323477 2.00000000 :BAN00027: 27 0.265791 0.330100 2.00000000 :BAN00028: 28 0.274213 0.372595 1.96330680 :BAN00029: 29 0.315706 0.401127 1.88744707 :BAN00030: 30 0.316692 0.414295 1.81814665 :BAN00031: 31 0.347423 0.471959 0.21387359 :BAN00032: 32 0.347984 0.485261 0.11722589 :BAN00033: 33 0.421708 0.591738 0.00000000 :BAN00034: 34 0.421817 0.591738 0.00000000 :BAN00035: 35 0.678608 0.857531 0.00000000 :BAN00036: 36 0.679939 0.877355 0.00000000 :BAN00037: 37 0.699672 0.914849 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86650 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271823 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5193 6.2603 0.0328 2.1655 4.3538 0.0000 1.3507 1.1910 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: 0.0799 -0.4410 6.0620 -3.4858 0.0596 -0.4572 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: 0.3701 0.1294 0.4573 0.1826 6.2008 0.3026 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.247711 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027732 :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 9.9765 0.0152 0.6057 1.1509 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 -0.4422 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: 0.1263 0.1498 1.7422 0.1777 0.0543 0.2615 0.0150 0.2935 :VZZ002: EFG INSIDE SPHERE 2 = -8.497186 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.051202793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418469755 Ry :2S 001: 2S -59.343131729 Ry :2PP001: 2P* -51.045214573 Ry :2P 001: 2P -50.127804329 Ry :3S 001: 3S -6.015403053 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 846.796 0.000 0.000 -846.796 :1S 002: 1S -2322.268418714 Ry :2S 002: 2S -355.324618856 Ry :2PP002: 2P* -332.849775498 Ry :2P 002: 2P -312.674832691 Ry :3S 002: 3S -70.068779711 Ry :3PP002: 3P* -60.830924484 Ry :3P 002: 3P -57.070612948 Ry :3DD002: 3D* -40.782490859 Ry :3D 002: 3D -39.996207104 Ry :4S 002: 4S -11.268127748 Ry :4PP002: 4P* -8.094365541 Ry :4P 002: 4P -7.380927042 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851161 0.000000 14883.082206 14888.933367 :RTO002: 2 114.716939 0.000000 226135.407763 226250.124702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4008206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2713053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0254022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4049243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725792 :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 = 0.0008694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004797 :DIS : CHARGE DISTANCE ( 0.0008694 for atom 1 spin 1) 0.0006746 :BIG check (qbig,qrms,qtot) 0.290D-03 0.496D-03 0.675D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37726 DISTAN 0.0001628 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0002587 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.8850 Expected 0.6014 Next 0.6689 All 0.8517 :INFO : Bounds 0.792D-01 0.200D+00 0.150D+00 0.792D-01 :DIRM : MEMORY 8/8 RESCALE 4.860 RED 0.885 PRED 0.601 NEXT 0.669 :INFO : DMIXM and Projections 0.792D-01 0.669D+00 :DIRP : |BROYD|= 0.432D-03 |PRATT|= 0.390D-03 ANGLE= 134.2 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.128D-02 ANGLE= 120.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4047981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.511 0.000 0.000 -50.511 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.511 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.511000000 partial forces ------- FeTe.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.23517 *10**21 V / m**2 V20 TOT/SRF= -0.20366 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 0.11759 0.00000 0.00000 0.11759 0.00000 0.00000 0.00000 0.11759 0.00000 0.00000 0.11759 0.00000 0.00000 0.00000 -0.23517 0.00000 0.00000 -0.23517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10660E+00 :EFG002: EFG = -8.34829 *10**21 V / m**2 V20 TOT/SRF= -7.22983 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 4.17414 0.00000 0.00000 4.17414 0.00000 0.00000 0.00000 4.17414 0.00000 0.00000 4.17414 0.00000 0.00000 0.00000 -8.34829 0.00000 0.00000 -8.34829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.989 0.000 0.000 793.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4438301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4394677E-03 :DEN : DENSITY INTEGRALS = -12809.117595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48862 0.64084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22203 -0.48862 -0.73340 v5,v5c,v5x 0.12945 0.64084 -0.51139 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01085 0.71230 -0.70146 v5,v5c,v5x 0.01085 0.71230 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5269740 -3.5269740 -3.5197384 -3.5197384 -3.5185306 :EIG00006: -3.5169285 -2.2577003 -2.2576751 -2.2564662 -2.2563773 :EIG00011: -2.2562535 -2.2562535 -2.2560095 -2.2560095 -2.2549139 :EIG00016: -2.2548719 -0.4891294 -0.3861178 0.0060570 0.1530380 :EIG00021: 0.1884138 0.1884138 0.2060866 0.2770032 0.2770032 :EIG00026: 0.2866111 0.3182260 0.3727120 0.3902790 0.3902790 :EIG00031: 0.4163971 0.4577454 0.5917640 0.5917640 0.6902673 :EIG00036: 0.7937348 0.7969608 0.8609319 0.8609319 0.8680056 :EIG00041: 1.1336355 1.1476103 1.1560197 1.3371045 1.3371045 :EIG00046: 1.3714017 1.4053005 1.4335174 1.4335174 1.4612404 :EIG00051: 1.5465797 1.5465797 1.6408800 1.6982699 1.7050355 :EIG00056: 1.7050355 1.7078372 1.7301670 1.7630047 1.8656106 :EIG00061: 1.9274027 1.9274027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156016 0.210862 2.00000000 :BAN00023: 23 0.181796 0.225351 2.00000000 :BAN00024: 24 0.209836 0.292197 2.00000000 :BAN00025: 25 0.240115 0.292197 2.00000000 :BAN00026: 26 0.240702 0.323587 2.00000000 :BAN00027: 27 0.265891 0.330161 2.00000000 :BAN00028: 28 0.274311 0.372721 1.96343132 :BAN00029: 29 0.315823 0.401190 1.88708132 :BAN00030: 30 0.316810 0.414354 1.81809675 :BAN00031: 31 0.347545 0.472009 0.21404123 :BAN00032: 32 0.348106 0.485302 0.11734938 :BAN00033: 33 0.421803 0.591764 0.00000000 :BAN00034: 34 0.421911 0.591764 0.00000000 :BAN00035: 35 0.678632 0.857539 0.00000000 :BAN00036: 36 0.679962 0.877366 0.00000000 :BAN00037: 37 0.699695 0.914876 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86660 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.271038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4500 6.5193 6.2596 0.0328 2.1655 4.3538 0.0000 1.3506 1.1908 1.3017 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4410 6.0620 -3.4857 0.0596 -0.4572 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3701 0.1294 0.4573 0.1826 6.2000 0.3027 0.0265 0.2251 :VZZ001: EFG INSIDE SPHERE 1 = -0.245784 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.028090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7570 9.9766 0.0152 0.6058 1.1512 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: 1.1506 -0.3969 0.0145 -0.4422 9.9222 -2.2562 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: 0.1263 0.1498 1.7425 0.1778 0.0543 0.2616 0.0150 0.2936 :VZZ002: EFG INSIDE SPHERE 2 = -8.492949 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.048512068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418312296 Ry :2S 001: 2S -59.342966586 Ry :2PP001: 2P* -51.045049825 Ry :2P 001: 2P -50.127639557 Ry :3S 001: 3S -6.015265097 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 845.079 0.000 0.000 -845.079 :1S 002: 1S -2322.268474368 Ry :2S 002: 2S -355.324668955 Ry :2PP002: 2P* -332.849826718 Ry :2P 002: 2P -312.674883577 Ry :3S 002: 3S -70.068820365 Ry :3PP002: 3P* -60.830965544 Ry :3P 002: 3P -57.070653612 Ry :3DD002: 3D* -40.782532637 Ry :3D 002: 3D -39.996248741 Ry :4S 002: 4S -11.268159124 Ry :4PP002: 4P* -8.094396574 Ry :4P 002: 4P -7.380957765 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.850702 0.000000 14883.081488 14888.932189 :RTO002: 2 114.717543 0.000000 226135.407944 226250.125487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.4016747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2705198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0257607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4047981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2726714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008311 :DIS : CHARGE DISTANCE ( 0.0015697 for atom 1 spin 1) 0.0012004 :BIG check (qbig,qrms,qtot) 0.523D-03 0.888D-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 7.37721 DISTAN 0.0001864 :CHARG: CLM CHARGE TOTAL 4.78511 DISTAN 0.0003666 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.2882 Expected 0.6689 Next 0.3281 All 1.3950 :INFO : Bounds 0.568D-01 0.200D+00 0.305D+00 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 1.288 PRED 0.669 NEXT 0.328 :INFO : DMIXM and Projections 0.568D-01 0.328D+00 :DIRP : |BROYD|= 0.232D-02 |PRATT|= 0.311D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.748D-02 |PRATT|= 0.127D-02 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4051820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.090 0.000 0.000 -51.090 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 -51.090 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 -51.090000000 partial forces ------- FeTe.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.24333 *10**21 V / m**2 V20 TOT/SRF= -0.21073 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 0.12166 0.00000 0.00000 0.12166 0.00000 0.00000 0.00000 0.12166 0.00000 0.00000 0.12166 0.00000 0.00000 0.00000 -0.24333 0.00000 0.00000 -0.24333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.40977 *10**21 V / m**2 V20 TOT/SRF= -7.28307 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 4.20488 0.00000 0.00000 4.20488 0.00000 0.00000 0.00000 4.20488 0.00000 0.00000 4.20488 0.00000 0.00000 0.00000 -8.40977 0.00000 0.00000 -8.40977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.372 0.000 0.000 808.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4387570E-03 :DEN : DENSITY INTEGRALS = -12809.115234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48891 0.64123 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22232 -0.48891 -0.73340 v5,v5c,v5x 0.12978 0.64123 -0.51145 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01086 0.71234 -0.70147 v5,v5c,v5x 0.01086 0.71234 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272143 -3.5272143 -3.5199796 -3.5199796 -3.5188358 :EIG00006: -3.5172340 -2.2576579 -2.2576328 -2.2564215 -2.2563324 :EIG00011: -2.2561920 -2.2561920 -2.2559479 -2.2559479 -2.2548476 :EIG00016: -2.2548056 -0.4891531 -0.3861425 0.0060450 0.1528653 :EIG00021: 0.1882046 0.1882046 0.2058584 0.2768625 0.2768625 :EIG00026: 0.2864144 0.3179690 0.3724689 0.3901197 0.3901197 :EIG00031: 0.4161730 0.4578118 0.5917118 0.5917118 0.6901978 :EIG00036: 0.7936380 0.7969063 0.8609008 0.8609008 0.8679364 :EIG00041: 1.1336074 1.1476414 1.1560534 1.3370146 1.3370146 :EIG00046: 1.3715149 1.4053428 1.4335796 1.4335796 1.4611742 :EIG00051: 1.5465951 1.5465951 1.6408888 1.6982882 1.7050348 :EIG00056: 1.7050348 1.7077351 1.7301630 1.7629245 1.8655844 :EIG00061: 1.9273992 1.9273992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155970 0.210822 2.00000000 :BAN00023: 23 0.181687 0.225279 2.00000000 :BAN00024: 24 0.209789 0.292003 2.00000000 :BAN00025: 25 0.239893 0.292003 2.00000000 :BAN00026: 26 0.240482 0.323322 2.00000000 :BAN00027: 27 0.265657 0.330037 2.00000000 :BAN00028: 28 0.274077 0.372478 1.96317576 :BAN00029: 29 0.315562 0.401039 1.88763992 :BAN00030: 30 0.316555 0.414201 1.81825803 :BAN00031: 31 0.347270 0.471911 0.21380328 :BAN00032: 32 0.347832 0.485223 0.11712301 :BAN00033: 33 0.421620 0.591712 0.00000000 :BAN00034: 34 0.421730 0.591712 0.00000000 :BAN00035: 35 0.678590 0.857539 0.00000000 :BAN00036: 36 0.679922 0.877349 0.00000000 :BAN00037: 37 0.699672 0.914790 0.00000000 Energy to separate low and high energystates: -0.04396 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86639 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.272795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2611 0.0328 2.1655 4.3539 0.0000 1.3510 1.1910 1.3017 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: 0.0800 -0.4410 6.0621 -3.4859 0.0596 -0.4572 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: 0.3702 0.1293 0.4573 0.1825 6.2015 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.267190 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7562 9.9766 0.0152 0.6055 1.1506 0.0000 1.9958 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: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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 0.1497 1.7416 0.1777 0.0543 0.2613 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.493309 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.054479043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418477707 Ry :2S 001: 2S -59.343171211 Ry :2PP001: 2P* -51.045249288 Ry :2P 001: 2P -50.127839482 Ry :3S 001: 3S -6.015526500 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 855.956 0.000 0.000 -855.956 :1S 002: 1S -2322.268281115 Ry :2S 002: 2S -355.324509884 Ry :2PP002: 2P* -332.849660650 Ry :2P 002: 2P -312.674719588 Ry :3S 002: 3S -70.068718813 Ry :3PP002: 3P* -60.830861563 Ry :3P 002: 3P -57.070551862 Ry :3DD002: 3D* -40.782424316 Ry :3D 002: 3D -39.996141235 Ry :4S 002: 4S -11.268099137 Ry :4PP002: 4P* -8.094337335 Ry :4P 002: 4P -7.380899382 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852494 0.000000 14883.080961 14888.933456 :RTO002: 2 114.719178 0.000000 226135.405987 226250.125165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3997698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2722769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4051820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724331 :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 = 0.0003338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0003338 for atom 1 spin 1) 0.0002095 :BIG check (qbig,qrms,qtot) 0.111D-03 0.172D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0000831 :CHARG: CLM CHARGE TOTAL 4.78512 DISTAN 0.0001279 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.4004 Expected 0.3281 Next 0.7003 All 0.3550 :INFO : Bounds 0.114D+00 0.200D+00 0.143D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.400 PRED 0.328 NEXT 0.700 :INFO : DMIXM and Projections 0.114D+00 0.700D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.265D-03 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.602D-02 |PRATT|= 0.901D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4054181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.584 0.000 0.000 -47.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.584000000 partial forces ------- FeTe.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25171 *10**21 V / m**2 V20 TOT/SRF= -0.21799 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 0.12585 0.00000 0.00000 0.12585 0.00000 0.00000 0.00000 0.12585 0.00000 0.00000 0.12585 0.00000 0.00000 0.00000 -0.25171 0.00000 0.00000 -0.25171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.45788 *10**21 V / m**2 V20 TOT/SRF= -7.32474 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 4.22894 0.00000 0.00000 4.22894 0.00000 0.00000 0.00000 4.22894 0.00000 0.00000 4.22894 0.00000 0.00000 0.00000 -8.45788 0.00000 0.00000 -8.45788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.219 0.000 0.000 816.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381694E-03 :DEN : DENSITY INTEGRALS = -12809.114065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48904 0.64145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22246 -0.48904 -0.73341 v5,v5c,v5x 0.12996 0.64145 -0.51150 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01088 0.71237 -0.70148 v5,v5c,v5x 0.01088 0.71237 -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: -3.5273146 -3.5273146 -3.5200710 -3.5200710 -3.5189876 :EIG00006: -3.5173839 -2.2576584 -2.2576333 -2.2564201 -2.2563309 :EIG00011: -2.2561758 -2.2561758 -2.2559318 -2.2559318 -2.2548275 :EIG00016: -2.2547856 -0.4891728 -0.3861659 0.0060469 0.1527926 :EIG00021: 0.1880995 0.1880995 0.2057674 0.2767896 0.2767896 :EIG00026: 0.2863175 0.3178385 0.3723672 0.3900417 0.3900417 :EIG00031: 0.4160881 0.4578478 0.5916796 0.5916796 0.6901587 :EIG00036: 0.7935895 0.7968758 0.8608931 0.8608931 0.8678876 :EIG00041: 1.1335913 1.1476656 1.1560736 1.3369692 1.3369692 :EIG00046: 1.3715777 1.4053628 1.4336112 1.4336112 1.4611326 :EIG00051: 1.5466048 1.5466048 1.6408839 1.6982905 1.7050312 :EIG00056: 1.7050312 1.7076804 1.7301677 1.7628708 1.8655741 :EIG00061: 1.9274067 1.9274067 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155955 0.210809 2.00000000 :BAN00023: 23 0.181628 0.225236 2.00000000 :BAN00024: 24 0.209765 0.291906 2.00000000 :BAN00025: 25 0.239792 0.291906 2.00000000 :BAN00026: 26 0.240383 0.323191 2.00000000 :BAN00027: 27 0.265551 0.329977 2.00000000 :BAN00028: 28 0.273965 0.372376 1.96307101 :BAN00029: 29 0.315442 0.400964 1.88780507 :BAN00030: 30 0.316441 0.414123 1.81832781 :BAN00031: 31 0.347139 0.471864 0.21376784 :BAN00032: 32 0.347701 0.485185 0.11702827 :BAN00033: 33 0.421540 0.591680 0.00000000 :BAN00034: 34 0.421649 0.591680 0.00000000 :BAN00035: 35 0.678570 0.857539 0.00000000 :BAN00036: 36 0.679903 0.877341 0.00000000 :BAN00037: 37 0.699670 0.914745 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86630 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.273573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2618 0.0328 2.1655 4.3539 0.0000 1.3512 1.1910 1.3016 2.4179 0.0000 Q-s-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 -0.4411 6.0621 -3.4860 0.0597 -0.4572 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: 0.3702 0.1293 0.4573 0.1824 6.2021 0.3024 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.283262 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7558 9.9766 0.0152 0.6054 1.1504 0.0000 1.9958 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: 1.1503 -0.3970 0.0146 -0.4421 9.9222 -2.2561 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: 0.1266 0.1497 1.7412 0.1776 0.0543 0.2612 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.490047 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.057511381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418547220 Ry :2S 001: 2S -59.343258793 Ry :2PP001: 2P* -51.045334702 Ry :2P 001: 2P -50.127925087 Ry :3S 001: 3S -6.015642381 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 862.030 0.000 0.000 -862.030 :1S 002: 1S -2322.268164433 Ry :2S 002: 2S -355.324420082 Ry :2PP002: 2P* -332.849565282 Ry :2P 002: 2P -312.674625871 Ry :3S 002: 3S -70.068675174 Ry :3PP002: 3P* -60.830815981 Ry :3P 002: 3P -57.070508048 Ry :3DD002: 3D* -40.782375217 Ry :3D 002: 3D -39.996092784 Ry :4S 002: 4S -11.268086594 Ry :4PP002: 4P* -8.094325127 Ry :4P 002: 4P -7.380887661 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853327 0.000000 14883.080912 14888.934239 :RTO002: 2 114.720916 0.000000 226135.404809 226250.125725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3988985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2730546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4054181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003344 :DIS : CHARGE DISTANCE ( 0.0021500 for atom 1 spin 1) 0.0012422 :BIG check (qbig,qrms,qtot) 0.717D-03 0.109D-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 7.37641 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0003589 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 2.0798 Expected 0.7003 Next 0.2441 All 2.6917 :INFO : Bounds 0.568D-01 0.200D+00 0.410D+00 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 4.556 RED 2.080 PRED 0.700 NEXT 0.244 :INFO : DMIXM and Projections 0.568D-01 0.244D+00 :DIRP : |BROYD|= 0.691D-03 |PRATT|= 0.118D-03 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.253D-02 |PRATT|= 0.121D-02 ANGLE= 87.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 45.811 0.000 0.000 -45.811 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 -45.811 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 -45.811000000 partial forces ------- FeTe.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.24553 *10**21 V / m**2 V20 TOT/SRF= -0.21263 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 0.12276 0.00000 0.00000 0.12276 0.00000 0.00000 0.00000 0.12276 0.00000 0.00000 0.12276 0.00000 0.00000 0.00000 -0.24553 0.00000 0.00000 -0.24553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.43819 *10**21 V / m**2 V20 TOT/SRF= -7.30768 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 4.21909 0.00000 0.00000 4.21909 0.00000 0.00000 0.00000 4.21909 0.00000 0.00000 4.21909 0.00000 0.00000 0.00000 -8.43819 0.00000 0.00000 -8.43819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 814.733 0.000 0.000 814.733 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4383569E-03 :DEN : DENSITY INTEGRALS = -12809.117088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48900 0.64139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22240 -0.48900 -0.73340 v5,v5c,v5x 0.12991 0.64139 -0.51148 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01087 0.71235 -0.70148 v5,v5c,v5x 0.01087 0.71235 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272323 -3.5272323 -3.5199973 -3.5199973 -3.5188962 :EIG00006: -3.5172943 -2.2576610 -2.2576359 -2.2564234 -2.2563342 :EIG00011: -2.2561842 -2.2561842 -2.2559402 -2.2559402 -2.2548373 :EIG00016: -2.2547954 -0.4891696 -0.3861620 0.0060491 0.1528351 :EIG00021: 0.1881527 0.1881527 0.2058276 0.2768262 0.2768262 :EIG00026: 0.2863747 0.3179089 0.3724411 0.3900880 0.3900880 :EIG00031: 0.4161586 0.4578426 0.5917033 0.5917033 0.6901687 :EIG00036: 0.7936147 0.7968926 0.8608973 0.8608973 0.8679011 :EIG00041: 1.1336025 1.1476620 1.1560720 1.3369815 1.3369815 :EIG00046: 1.3715587 1.4053603 1.4336033 1.4336033 1.4611413 :EIG00051: 1.5466071 1.5466071 1.6408869 1.6982918 1.7050325 :EIG00056: 1.7050325 1.7076968 1.7301755 1.7628857 1.8655777 :EIG00061: 1.9274092 1.9274092 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155967 0.210828 2.00000000 :BAN00023: 23 0.181657 0.225253 2.00000000 :BAN00024: 24 0.209784 0.291956 2.00000000 :BAN00025: 25 0.239852 0.291956 2.00000000 :BAN00026: 26 0.240443 0.323264 2.00000000 :BAN00027: 27 0.265610 0.330018 2.00000000 :BAN00028: 28 0.274026 0.372450 1.96313970 :BAN00029: 29 0.315514 0.401006 1.88762617 :BAN00030: 30 0.316512 0.414162 1.81830516 :BAN00031: 31 0.347218 0.471898 0.21382625 :BAN00032: 32 0.347780 0.485214 0.11710273 :BAN00033: 33 0.421599 0.591703 0.00000000 :BAN00034: 34 0.421708 0.591703 0.00000000 :BAN00035: 35 0.678587 0.857545 0.00000000 :BAN00036: 36 0.679920 0.877348 0.00000000 :BAN00037: 37 0.699681 0.914764 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86636 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2614 0.0328 2.1655 4.3539 0.0000 1.3511 1.1910 1.3016 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: 0.0800 -0.4411 6.0621 -3.4859 0.0597 -0.4572 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: 0.3702 0.1293 0.4574 0.1824 6.2017 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.279112 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9766 0.0152 0.6055 1.1505 0.0000 1.9958 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: 1.1503 -0.3970 0.0146 -0.4421 9.9222 -2.2561 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 0.1497 1.7414 0.1776 0.0543 0.2613 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.489221 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055602685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418417483 Ry :2S 001: 2S -59.343133930 Ry :2PP001: 2P* -51.045208465 Ry :2P 001: 2P -50.127798986 Ry :3S 001: 3S -6.015554858 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 -2322.268211557 Ry :2S 002: 2S -355.324457496 Ry :2PP002: 2P* -332.849604725 Ry :2P 002: 2P -312.674664713 Ry :3S 002: 3S -70.068695378 Ry :3PP002: 3P* -60.830836913 Ry :3P 002: 3P -57.070528305 Ry :3DD002: 3D* -40.782397480 Ry :3D 002: 3D -39.996114802 Ry :4S 002: 4S -11.268094092 Ry :4PP002: 4P* -8.094332426 Ry :4P 002: 4P -7.380894720 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.853147 0.000000 14883.079865 14888.933013 :RTO002: 2 114.720818 0.000000 226135.404948 226250.125767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3994179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2725996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0248092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001539 :DIS : CHARGE DISTANCE ( 0.0005629 for atom 1 spin 1) 0.0003584 :BIG check (qbig,qrms,qtot) 0.188D-03 0.292D-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 7.37653 DISTAN 0.0000602 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001014 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.6122 Expected 0.2441 Next 0.4451 All 0.2915 :INFO : Bounds 0.114D+00 0.200D+00 0.225D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 0.612 PRED 0.244 NEXT 0.445 :INFO : DMIXM and Projections 0.114D+00 0.445D+00 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.187D-03 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.707D-03 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4052971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 46.078 0.000 0.000 -46.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -46.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -46.078000000 partial forces ------- FeTe.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25147 *10**21 V / m**2 V20 TOT/SRF= -0.21778 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 0.12574 0.00000 0.00000 0.12574 0.00000 0.00000 0.00000 0.12574 0.00000 0.00000 0.12574 0.00000 0.00000 0.00000 -0.25147 0.00000 0.00000 -0.25147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10663E+00 :EFG002: EFG = -8.43815 *10**21 V / m**2 V20 TOT/SRF= -7.30765 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 4.21908 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 -8.43815 0.00000 0.00000 -8.43815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.371 0.000 0.000 808.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382420E-03 :DEN : DENSITY INTEGRALS = -12809.117904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48891 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22232 -0.48891 -0.73340 v5,v5c,v5x 0.12980 0.64127 -0.51147 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01088 0.71236 -0.70148 v5,v5c,v5x 0.01088 0.71236 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271719 -3.5271719 -3.5199368 -3.5199368 -3.5188279 :EIG00006: -3.5172260 -2.2576871 -2.2576620 -2.2564492 -2.2563601 :EIG00011: -2.2562101 -2.2562101 -2.2559661 -2.2559661 -2.2548635 :EIG00016: -2.2548215 -0.4891633 -0.3861567 0.0060563 0.1528882 :EIG00021: 0.1882073 0.1882073 0.2058989 0.2768621 0.2768621 :EIG00026: 0.2864177 0.3179672 0.3725041 0.3901261 0.3901261 :EIG00031: 0.4162233 0.4578151 0.5917067 0.5917067 0.6901932 :EIG00036: 0.7936424 0.7969005 0.8609118 0.8609118 0.8679122 :EIG00041: 1.1336056 1.1476543 1.1560553 1.3370137 1.3370137 :EIG00046: 1.3715230 1.4053440 1.4335811 1.4335811 1.4611641 :EIG00051: 1.5465997 1.5465997 1.6408757 1.6982738 1.7050310 :EIG00056: 1.7050310 1.7077298 1.7301768 1.7629054 1.8655894 :EIG00061: 1.9274134 1.9274134 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155983 0.210834 2.00000000 :BAN00023: 23 0.181683 0.225269 2.00000000 :BAN00024: 24 0.209791 0.292006 2.00000000 :BAN00025: 25 0.239913 0.292006 2.00000000 :BAN00026: 26 0.240502 0.323326 2.00000000 :BAN00027: 27 0.265678 0.330040 2.00000000 :BAN00028: 28 0.274089 0.372513 1.96321611 :BAN00029: 29 0.315581 0.401043 1.88746150 :BAN00030: 30 0.316579 0.414202 1.81823050 :BAN00031: 31 0.347286 0.471916 0.21393388 :BAN00032: 32 0.347847 0.485227 0.11715801 :BAN00033: 33 0.421641 0.591707 0.00000000 :BAN00034: 34 0.421750 0.591707 0.00000000 :BAN00035: 35 0.678596 0.857540 0.00000000 :BAN00036: 36 0.679928 0.877350 0.00000000 :BAN00037: 37 0.699686 0.914788 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86642 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2610 0.0328 2.1655 4.3539 0.0000 1.3510 1.1909 1.3016 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: 0.0800 -0.4410 6.0621 -3.4859 0.0596 -0.4572 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: 0.3702 0.1293 0.4573 0.1825 6.2013 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.275754 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: 1.2769 1.7562 9.9766 0.0152 0.6056 1.1507 0.0000 1.9958 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: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1265 0.1497 1.7417 0.1777 0.0543 0.2613 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.488359 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.054337630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418327952 Ry :2S 001: 2S -59.343074786 Ry :2PP001: 2P* -51.045146110 Ry :2P 001: 2P -50.127736905 Ry :3S 001: 3S -6.015493571 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.194 0.000 0.000 -856.194 :1S 002: 1S -2322.268238260 Ry :2S 002: 2S -355.324483718 Ry :2PP002: 2P* -332.849630974 Ry :2P 002: 2P -312.674690952 Ry :3S 002: 3S -70.068722285 Ry :3PP002: 3P* -60.830863794 Ry :3P 002: 3P -57.070555215 Ry :3DD002: 3D* -40.782424251 Ry :3D 002: 3D -39.996141583 Ry :4S 002: 4S -11.268121146 Ry :4PP002: 4P* -8.094359376 Ry :4P 002: 4P -7.380921598 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852506 0.000000 14883.079803 14888.932309 :RTO002: 2 114.720417 0.000000 226135.405529 226250.125946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3999112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2721116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0250506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4052971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001142 :DIS : CHARGE DISTANCE ( 0.0005985 for atom 1 spin 1) 0.0003564 :BIG check (qbig,qrms,qtot) 0.200D-03 0.305D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37644 DISTAN 0.0000354 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0001208 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.9394 Expected 0.4451 Next 0.1044 All 1.1597 :INFO : Bounds 0.979D-01 0.200D+00 0.957D+00 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 0.939 PRED 0.445 NEXT 0.104 :INFO : DMIXM and Projections 0.979D-01 0.104D+00 :DIRP : |BROYD|= 0.945D-03 |PRATT|= 0.946D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.344D-02 |PRATT|= 0.707D-03 ANGLE= 76.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4054650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.823 0.000 0.000 -47.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.823000000 partial forces ------- FeTe.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26226 *10**21 V / m**2 V20 TOT/SRF= -0.22713 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 0.13113 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 = 0.10665E+00 :EFG002: EFG = -8.46052 *10**21 V / m**2 V20 TOT/SRF= -7.32703 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 4.23026 0.00000 0.00000 4.23026 0.00000 0.00000 0.00000 4.23026 0.00000 0.00000 4.23026 0.00000 0.00000 0.00000 -8.46052 0.00000 0.00000 -8.46052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.440 0.000 0.000 808.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379418E-03 :DEN : DENSITY INTEGRALS = -12809.115370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48897 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22239 -0.48897 -0.73342 v5,v5c,v5x 0.12984 0.64131 -0.51147 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01089 0.71239 -0.70149 v5,v5c,v5x 0.01089 0.71239 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272844 -3.5272844 -3.5200503 -3.5200503 -3.5189478 :EIG00006: -3.5173461 -2.2576769 -2.2576517 -2.2564380 -2.2563489 :EIG00011: -2.2561939 -2.2561939 -2.2559498 -2.2559498 -2.2548460 :EIG00016: -2.2548040 -0.4891624 -0.3861552 0.0060506 0.1528308 :EIG00021: 0.1881410 0.1881410 0.2058165 0.2768177 0.2768177 :EIG00026: 0.2863402 0.3178744 0.3723999 0.3900661 0.3900661 :EIG00031: 0.4161241 0.4578146 0.5916765 0.5916765 0.6901866 :EIG00036: 0.7936127 0.7968774 0.8609047 0.8609047 0.8678982 :EIG00041: 1.1335904 1.1476544 1.1560504 1.3370024 1.3370024 :EIG00046: 1.3715410 1.4053463 1.4335884 1.4335884 1.4611620 :EIG00051: 1.5465941 1.5465941 1.6408710 1.6982674 1.7050306 :EIG00056: 1.7050306 1.7077138 1.7301649 1.7628920 1.8655859 :EIG00061: 1.9274075 1.9274075 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155965 0.210804 2.00000000 :BAN00023: 23 0.181648 0.225250 2.00000000 :BAN00024: 24 0.209764 0.291944 2.00000000 :BAN00025: 25 0.239833 0.291944 2.00000000 :BAN00026: 26 0.240422 0.323231 2.00000000 :BAN00027: 27 0.265600 0.329981 2.00000000 :BAN00028: 28 0.274010 0.372409 1.96312241 :BAN00029: 29 0.315485 0.400990 1.88774627 :BAN00030: 30 0.316483 0.414154 1.81824323 :BAN00031: 31 0.347182 0.471869 0.21383285 :BAN00032: 32 0.347744 0.485186 0.11705265 :BAN00033: 33 0.421559 0.591676 0.00000000 :BAN00034: 34 0.421669 0.591676 0.00000000 :BAN00035: 35 0.678573 0.857530 0.00000000 :BAN00036: 36 0.679905 0.877339 0.00000000 :BAN00037: 37 0.699665 0.914767 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2616 0.0328 2.1655 4.3539 0.0000 1.3511 1.1910 1.3017 2.4178 0.0000 Q-s-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 -3.4860 0.0596 -0.4572 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: 0.3702 0.1293 0.4573 0.1824 6.2019 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.278758 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9766 0.0152 0.6055 1.1505 0.0000 1.9958 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: 1.1504 -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: 0.1265 0.1497 1.7415 0.1776 0.0543 0.2613 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.491214 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.056803116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418421856 Ry :2S 001: 2S -59.343209140 Ry :2PP001: 2P* -51.045276417 Ry :2P 001: 2P -50.127867553 Ry :3S 001: 3S -6.015613057 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.406 0.000 0.000 -856.406 :1S 002: 1S -2322.268169603 Ry :2S 002: 2S -355.324427282 Ry :2PP002: 2P* -332.849571977 Ry :2P 002: 2P -312.674632714 Ry :3S 002: 3S -70.068688027 Ry :3PP002: 3P* -60.830828595 Ry :3P 002: 3P -57.070520906 Ry :3DD002: 3D* -40.782387315 Ry :3D 002: 3D -39.996104969 Ry :4S 002: 4S -11.268104876 Ry :4PP002: 4P* -8.094343505 Ry :4P 002: 4P -7.380906148 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852717 0.000000 14883.080303 14888.933020 :RTO002: 2 114.719916 0.000000 226135.405408 226250.125324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4054650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001560 :DIS : CHARGE DISTANCE ( 0.0004846 for atom 1 spin 1) 0.0003203 :BIG check (qbig,qrms,qtot) 0.162D-03 0.255D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * 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 0.0000340 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000765 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.8147 Expected 0.1044 Next 0.1373 All 0.6408 :INFO : Bounds 0.153D+00 0.200D+00 0.728D+00 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 4.317 RED 0.815 PRED 0.104 NEXT 0.137 :INFO : DMIXM and Projections 0.153D+00 0.137D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.140D-03 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.707D-03 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4054516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.966 0.000 0.000 -47.966 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.966 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.966000000 partial forces ------- FeTe.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26323 *10**21 V / m**2 V20 TOT/SRF= -0.22796 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 0.13162 0.00000 0.00000 0.13162 0.00000 0.00000 0.00000 0.13162 0.00000 0.00000 0.13162 0.00000 0.00000 0.00000 -0.26323 0.00000 0.00000 -0.26323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.45832 *10**21 V / m**2 V20 TOT/SRF= -7.32512 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 4.22916 0.00000 0.00000 4.22916 0.00000 0.00000 0.00000 4.22916 0.00000 0.00000 4.22916 0.00000 0.00000 0.00000 -8.45832 0.00000 0.00000 -8.45832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.795 0.000 0.000 808.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4443724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4379872E-03 :DEN : DENSITY INTEGRALS = -12809.115483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48897 0.64131 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22239 -0.48897 -0.73342 v5,v5c,v5x 0.12984 0.64131 -0.51147 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71238 -0.70149 v5,v5c,v5x 0.01090 0.71238 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272826 -3.5272826 -3.5200484 -3.5200484 -3.5189441 :EIG00006: -3.5173425 -2.2576765 -2.2576514 -2.2564378 -2.2563486 :EIG00011: -2.2561938 -2.2561938 -2.2559498 -2.2559498 -2.2548460 :EIG00016: -2.2548041 -0.4891627 -0.3861556 0.0060510 0.1528318 :EIG00021: 0.1881427 0.1881427 0.2058179 0.2768187 0.2768187 :EIG00026: 0.2863424 0.3178769 0.3724016 0.3900676 0.3900676 :EIG00031: 0.4161255 0.4578144 0.5916769 0.5916769 0.6901859 :EIG00036: 0.7936120 0.7968780 0.8609050 0.8609050 0.8678983 :EIG00041: 1.1335898 1.1476550 1.1560510 1.3370028 1.3370028 :EIG00046: 1.3715422 1.4053464 1.4335886 1.4335886 1.4611624 :EIG00051: 1.5465938 1.5465938 1.6408674 1.6982671 1.7050303 :EIG00056: 1.7050303 1.7077136 1.7301651 1.7628886 1.8655856 :EIG00061: 1.9274089 1.9274089 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155965 0.210805 2.00000000 :BAN00023: 23 0.181649 0.225251 2.00000000 :BAN00024: 24 0.209764 0.291946 2.00000000 :BAN00025: 25 0.239835 0.291946 2.00000000 :BAN00026: 26 0.240424 0.323233 2.00000000 :BAN00027: 27 0.265602 0.329983 2.00000000 :BAN00028: 28 0.274012 0.372411 1.96312416 :BAN00029: 29 0.315487 0.400991 1.88774726 :BAN00030: 30 0.316485 0.414155 1.81824243 :BAN00031: 31 0.347184 0.471870 0.21383149 :BAN00032: 32 0.347746 0.485186 0.11705466 :BAN00033: 33 0.421561 0.591677 0.00000000 :BAN00034: 34 0.421670 0.591677 0.00000000 :BAN00035: 35 0.678573 0.857530 0.00000000 :BAN00036: 36 0.679905 0.877339 0.00000000 :BAN00037: 37 0.699666 0.914767 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2616 0.0328 2.1655 4.3539 0.0000 1.3511 1.1910 1.3017 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: 0.0800 -0.4410 6.0621 -3.4860 0.0596 -0.4572 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: 0.3702 0.1293 0.4573 0.1824 6.2019 0.3024 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.278255 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7560 9.9766 0.0152 0.6055 1.1505 0.0000 1.9958 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: 1.1504 -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: 0.1265 0.1497 1.7415 0.1776 0.0543 0.2613 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.491091 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.056742116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418423974 Ry :2S 001: 2S -59.343209942 Ry :2PP001: 2P* -51.045277486 Ry :2P 001: 2P -50.127868595 Ry :3S 001: 3S -6.015610572 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 -2322.268167993 Ry :2S 002: 2S -355.324425832 Ry :2PP002: 2P* -332.849570484 Ry :2P 002: 2P -312.674631234 Ry :3S 002: 3S -70.068687066 Ry :3PP002: 3P* -60.830827612 Ry :3P 002: 3P -57.070519945 Ry :3DD002: 3D* -40.782386287 Ry :3D 002: 3D -39.996103949 Ry :4S 002: 4S -11.268104559 Ry :4PP002: 4P* -8.094343226 Ry :4P 002: 4P -7.380905899 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852706 0.000000 14883.080388 14888.933095 :RTO002: 2 114.719891 0.000000 226135.405431 226250.125321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4054516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001489 :DIS : CHARGE DISTANCE ( 0.0004763 for atom 1 spin 1) 0.0003126 :BIG check (qbig,qrms,qtot) 0.159D-03 0.250D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37621 DISTAN 0.0000303 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000748 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.9356 Expected 0.1373 Next 0.0362 All 0.9740 :INFO : Bounds 0.157D+00 0.200D+00 0.276D+01 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 4.463 RED 0.936 PRED 0.137 NEXT 0.036 :INFO : DMIXM and Projections 0.157D+00 0.362D-01 :DIRP : |BROYD|= 0.610D-03 |PRATT|= 0.132D-03 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.708D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.891 0.000 0.000 -47.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.891000000 partial forces ------- FeTe.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26531 *10**21 V / m**2 V20 TOT/SRF= -0.22977 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 0.13266 0.00000 0.00000 0.13266 0.00000 0.00000 0.00000 0.13266 0.00000 0.00000 0.13266 0.00000 0.00000 0.00000 -0.26531 0.00000 0.00000 -0.26531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44194 *10**21 V / m**2 V20 TOT/SRF= -7.31094 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 4.22097 0.00000 0.00000 4.22097 0.00000 0.00000 0.00000 4.22097 0.00000 0.00000 4.22097 0.00000 0.00000 0.00000 -8.44194 0.00000 0.00000 -8.44194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.015 0.000 0.000 809.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382619E-03 :DEN : DENSITY INTEGRALS = -12809.116933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48892 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22234 -0.48892 -0.73341 v5,v5c,v5x 0.12980 0.64126 -0.51145 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71237 -0.70147 v5,v5c,v5x 0.01090 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272305 -3.5272305 -3.5199960 -3.5199960 -3.5188824 :EIG00006: -3.5172806 -2.2576831 -2.2576579 -2.2564453 -2.2563561 :EIG00011: -2.2562033 -2.2562033 -2.2559593 -2.2559593 -2.2548563 :EIG00016: -2.2548144 -0.4891628 -0.3861565 0.0060555 0.1528627 :EIG00021: 0.1881788 0.1881788 0.2058610 0.2768421 0.2768421 :EIG00026: 0.2863814 0.3179245 0.3724509 0.3900983 0.3900983 :EIG00031: 0.4161725 0.4578080 0.5916880 0.5916880 0.6901898 :EIG00036: 0.7936231 0.7968888 0.8609108 0.8609108 0.8679047 :EIG00041: 1.1335920 1.1476559 1.1560519 1.3370141 1.3370141 :EIG00046: 1.3715355 1.4053428 1.4335830 1.4335830 1.4611691 :EIG00051: 1.5465925 1.5465925 1.6408504 1.6982637 1.7050286 :EIG00056: 1.7050286 1.7077237 1.7301700 1.7628810 1.8655875 :EIG00061: 1.9274176 1.9274176 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155976 0.210817 2.00000000 :BAN00023: 23 0.181667 0.225259 2.00000000 :BAN00024: 24 0.209776 0.291979 2.00000000 :BAN00025: 25 0.239877 0.291979 2.00000000 :BAN00026: 26 0.240466 0.323282 2.00000000 :BAN00027: 27 0.265643 0.330010 2.00000000 :BAN00028: 28 0.274054 0.372460 1.96317280 :BAN00029: 29 0.315537 0.401019 1.88762802 :BAN00030: 30 0.316534 0.414182 1.81821996 :BAN00031: 31 0.347238 0.471891 0.21387647 :BAN00032: 32 0.347800 0.485204 0.11710275 :BAN00033: 33 0.421600 0.591688 0.00000000 :BAN00034: 34 0.421709 0.591688 0.00000000 :BAN00035: 35 0.678580 0.857531 0.00000000 :BAN00036: 36 0.679912 0.877341 0.00000000 :BAN00037: 37 0.699675 0.914777 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86637 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.272895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4502 6.5194 6.2612 0.0328 2.1655 4.3539 0.0000 1.3511 1.1910 1.3017 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: 0.0800 -0.4410 6.0621 -3.4859 0.0596 -0.4572 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: 0.3702 0.1293 0.4573 0.1825 6.2016 0.3025 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.275216 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7562 9.9766 0.0152 0.6055 1.1506 0.0000 1.9958 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: 1.1504 -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: 0.1265 0.1497 1.7416 0.1777 0.0543 0.2613 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.489525 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.055546422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5298741306 = 26.1232907866 sum_i Sigma_oo(i)*n(i)/2= 81.5970839746 *n/2= 81.6268411298 :EORB -0.749240395186 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418379893 Ry :2S 001: 2S -59.343159768 Ry :2PP001: 2P* -51.045228327 Ry :2P 001: 2P -50.127819340 Ry :3S 001: 3S -6.015554336 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.898 0.000 0.000 -856.898 :1S 002: 1S -2322.268185675 Ry :2S 002: 2S -355.324440735 Ry :2PP002: 2P* -332.849585914 Ry :2P 002: 2P -312.674646505 Ry :3S 002: 3S -70.068698096 Ry :3PP002: 3P* -60.830838806 Ry :3P 002: 3P -57.070530992 Ry :3DD002: 3D* -40.782397744 Ry :3D 002: 3D -39.996115352 Ry :4S 002: 4S -11.268113293 Ry :4PP002: 4P* -8.094351977 Ry :4P 002: 4P -7.380914645 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.852492 0.000000 14883.080501 14888.932993 :RTO002: 2 114.719844 0.000000 226135.405739 226250.125584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3995974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0004449 for atom 1 spin 1) 0.0002249 :BIG check (qbig,qrms,qtot) 0.148D-03 0.222D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37595 DISTAN 0.0000076 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000772 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.7511 Expected 0.0362 Next 0.0482 All 1.0131 :INFO : Bounds 0.155D+00 0.200D+00 0.207D+01 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 4.734 RED 0.751 PRED 0.036 NEXT 0.048 :INFO : DMIXM and Projections 0.155D+00 0.482D-01 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.347D-04 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.710D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.271725 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE391:391. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26502 *10**21 V / m**2 V20 TOT/SRF= -0.22951 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 0.13251 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 -0.26502 0.00000 0.00000 -0.26502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44113 *10**21 V / m**2 V20 TOT/SRF= -7.31024 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 4.22057 0.00000 0.00000 4.22057 0.00000 0.00000 0.00000 4.22057 0.00000 0.00000 4.22057 0.00000 0.00000 0.00000 -8.44113 0.00000 0.00000 -8.44113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.857 0.000 0.000 808.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382612E-03 :DEN : DENSITY INTEGRALS = -12809.117161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48893 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22234 -0.48893 -0.73341 v5,v5c,v5x 0.12980 0.64126 -0.51145 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71237 -0.70147 v5,v5c,v5x 0.01090 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272299 -3.5272299 -3.5199954 -3.5199954 -3.5188818 :EIG00006: -3.5172801 -2.2576822 -2.2576571 -2.2564444 -2.2563553 :EIG00011: -2.2562028 -2.2562028 -2.2559587 -2.2559587 -2.2548559 :EIG00016: -2.2548139 -0.4891624 -0.3861559 0.0060550 0.1528625 :EIG00021: 0.1881790 0.1881790 0.2058609 0.2768425 0.2768425 :EIG00026: 0.2863812 0.3179245 0.3724511 0.3900986 0.3900986 :EIG00031: 0.4161728 0.4578078 0.5916887 0.5916887 0.6901900 :EIG00036: 0.7936237 0.7968888 0.8609103 0.8609103 0.8679049 :EIG00041: 1.1335921 1.1476557 1.1560515 1.3370140 1.3370140 :EIG00046: 1.3715352 1.4053432 1.4335832 1.4335832 1.4611696 :EIG00051: 1.5465925 1.5465925 1.6408508 1.6982637 1.7050289 :EIG00056: 1.7050289 1.7077238 1.7301702 1.7628814 1.8655874 :EIG00061: 1.9274175 1.9274175 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155975 0.210817 2.00000000 :BAN00023: 23 0.181667 0.225260 2.00000000 :BAN00024: 24 0.209776 0.291979 2.00000000 :BAN00025: 25 0.239877 0.291979 2.00000000 :BAN00026: 26 0.240466 0.323283 2.00000000 :BAN00027: 27 0.265643 0.330010 2.00000000 :BAN00028: 28 0.274054 0.372460 1.96317305 :BAN00029: 29 0.315537 0.401019 1.88762787 :BAN00030: 30 0.316534 0.414182 1.81822008 :BAN00031: 31 0.347238 0.471891 0.21387575 :BAN00032: 32 0.347800 0.485204 0.11710326 :BAN00033: 33 0.421600 0.591689 0.00000000 :BAN00034: 34 0.421710 0.591689 0.00000000 :BAN00035: 35 0.678580 0.857531 0.00000000 :BAN00036: 36 0.679912 0.877341 0.00000000 :BAN00037: 37 0.699675 0.914777 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86637 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2635 0.0328 2.1654 4.3538 0.0000 1.3531 1.1904 1.3006 2.4193 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1825 6.2038 0.3023 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.378941 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1504 -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: 0.1265 0.1499 1.7406 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.525281 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058293512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418364179 Ry :2S 001: 2S -59.343150974 Ry :2PP001: 2P* -51.045218594 Ry :2P 001: 2P -50.127809692 Ry :3S 001: 3S -6.015553607 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.775 0.000 0.000 -856.775 :1S 002: 1S -2322.268186921 Ry :2S 002: 2S -355.324441572 Ry :2PP002: 2P* -332.849586840 Ry :2P 002: 2P -312.674647404 Ry :3S 002: 3S -70.068698147 Ry :3PP002: 3P* -60.830838889 Ry :3P 002: 3P -57.070531044 Ry :3DD002: 3D* -40.782397890 Ry :3D 002: 3D -39.996115487 Ry :4S 002: 4S -11.268112717 Ry :4PP002: 4P* -8.094351385 Ry :4P 002: 4P -7.380914035 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851505 0.000000 14883.080306 14888.931811 :RTO002: 2 114.714472 0.000000 226135.405800 226250.120271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3977988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009650 :DIS : CHARGE DISTANCE ( 0.0014499 for atom 1 spin 1) 0.0012075 :BIG check (qbig,qrms,qtot) 0.483D-03 0.871D-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 7.37595 DISTAN 0.0001311 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002437 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 12.3926 Expected 0.0482 Next 0.0167 All 3.2646 :INFO : Bounds 0.774D-01 0.200D+00 0.598D+01 0.774D-01 :DIRM : MEMORY 8/8 RESCALE 4.791 RED 12.393 PRED 0.048 NEXT 0.017 :INFO : DMIXM and Projections 0.774D-01 0.167D-01 :DIRP : |BROYD|= 0.906D-04 |PRATT|= 0.303D-03 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.116D-02 ANGLE= 95.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273340 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.918 0.000 0.000 -47.918 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 -47.918 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 -47.918000000 partial forces ------- FeTe.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26444 *10**21 V / m**2 V20 TOT/SRF= -0.22902 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 0.13222 0.00000 0.00000 0.13222 0.00000 0.00000 0.00000 0.13222 0.00000 0.00000 0.13222 0.00000 0.00000 0.00000 -0.26444 0.00000 0.00000 -0.26444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44230 *10**21 V / m**2 V20 TOT/SRF= -7.31125 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 4.22115 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 808.747 0.000 0.000 808.747 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382331E-03 :DEN : DENSITY INTEGRALS = -12809.117109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48893 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22234 -0.48893 -0.73341 v5,v5c,v5x 0.12980 0.64126 -0.51146 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71237 -0.70147 v5,v5c,v5x 0.01090 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272323 -3.5272323 -3.5199978 -3.5199978 -3.5188846 :EIG00006: -3.5172828 -2.2576814 -2.2576563 -2.2564435 -2.2563544 :EIG00011: -2.2562019 -2.2562019 -2.2559579 -2.2559579 -2.2548550 :EIG00016: -2.2548130 -0.4891621 -0.3861555 0.0060546 0.1528610 :EIG00021: 0.1881775 0.1881775 0.2058588 0.2768416 0.2768416 :EIG00026: 0.2863795 0.3179224 0.3724489 0.3900973 0.3900973 :EIG00031: 0.4161706 0.4578083 0.5916885 0.5916885 0.6901903 :EIG00036: 0.7936237 0.7968884 0.8609100 0.8609100 0.8679049 :EIG00041: 1.1335925 1.1476553 1.1560512 1.3370134 1.3370134 :EIG00046: 1.3715348 1.4053433 1.4335833 1.4335833 1.4611693 :EIG00051: 1.5465928 1.5465928 1.6408533 1.6982643 1.7050292 :EIG00056: 1.7050292 1.7077237 1.7301699 1.7628836 1.8655874 :EIG00061: 1.9274164 1.9274164 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155975 0.210817 2.00000000 :BAN00023: 23 0.181666 0.225260 2.00000000 :BAN00024: 24 0.209775 0.291978 2.00000000 :BAN00025: 25 0.239875 0.291978 2.00000000 :BAN00026: 26 0.240464 0.323280 2.00000000 :BAN00027: 27 0.265641 0.330009 2.00000000 :BAN00028: 28 0.274052 0.372458 1.96317058 :BAN00029: 29 0.315535 0.401018 1.88763399 :BAN00030: 30 0.316531 0.414181 1.81822134 :BAN00031: 31 0.347236 0.471890 0.21387304 :BAN00032: 32 0.347798 0.485203 0.11710104 :BAN00033: 33 0.421599 0.591689 0.00000000 :BAN00034: 34 0.421708 0.591689 0.00000000 :BAN00035: 35 0.678580 0.857532 0.00000000 :BAN00036: 36 0.679912 0.877341 0.00000000 :BAN00037: 37 0.699674 0.914777 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86637 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2635 0.0328 2.1654 4.3538 0.0000 1.3531 1.1904 1.3006 2.4193 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1825 6.2038 0.3023 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.379065 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: 1.2769 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: 1.1504 -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: 0.1265 0.1499 1.7406 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.525393 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058335810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418367388 Ry :2S 001: 2S -59.343153123 Ry :2PP001: 2P* -51.045220821 Ry :2P 001: 2P -50.127811913 Ry :3S 001: 3S -6.015556137 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.680 0.000 0.000 -856.680 :1S 002: 1S -2322.268186674 Ry :2S 002: 2S -355.324441207 Ry :2PP002: 2P* -332.849586506 Ry :2P 002: 2P -312.674647062 Ry :3S 002: 3S -70.068697462 Ry :3PP002: 3P* -60.830838219 Ry :3P 002: 3P -57.070530362 Ry :3DD002: 3D* -40.782397248 Ry :3D 002: 3D -39.996114840 Ry :4S 002: 4S -11.268111827 Ry :4PP002: 4P* -8.094350494 Ry :4P 002: 4P -7.380913143 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851517 0.000000 14883.080290 14888.931807 :RTO002: 2 114.714467 0.000000 226135.405731 226250.120199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3977814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009732 :DIS : CHARGE DISTANCE ( 0.0014604 for atom 1 spin 1) 0.0012168 :BIG check (qbig,qrms,qtot) 0.487D-03 0.877D-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 7.37600 DISTAN 0.0001327 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002454 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 1.0099 Expected 0.0167 Next 0.0019 All 1.0075 :INFO : Bounds 0.768D-01 0.200D+00 0.528D+02 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 4.771 RED 1.010 PRED 0.017 NEXT 0.002 :INFO : DMIXM and Projections 0.768D-01 0.189D-02 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.303D-03 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.116D-02 ANGLE= 88.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249382 :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 47.933 0.000 0.000 -47.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.933000000 partial forces ------- FeTe.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26516 *10**21 V / m**2 V20 TOT/SRF= -0.22964 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 0.13258 0.00000 0.00000 0.13258 0.00000 0.00000 0.00000 0.13258 0.00000 0.00000 0.13258 0.00000 0.00000 0.00000 -0.26516 0.00000 0.00000 -0.26516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44099 *10**21 V / m**2 V20 TOT/SRF= -7.31011 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 4.22050 0.00000 0.00000 4.22050 0.00000 0.00000 0.00000 4.22050 0.00000 0.00000 4.22050 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 808.700 0.000 0.000 808.700 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382852E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382852E-03 :DEN : DENSITY INTEGRALS = -12809.117002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48893 0.64125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22234 -0.48893 -0.73341 v5,v5c,v5x 0.12980 0.64125 -0.51145 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71237 -0.70147 v5,v5c,v5x 0.01090 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272275 -3.5272275 -3.5199930 -3.5199930 -3.5188806 :EIG00006: -3.5172788 -2.2576851 -2.2576599 -2.2564473 -2.2563582 :EIG00011: -2.2562056 -2.2562056 -2.2559616 -2.2559616 -2.2548587 :EIG00016: -2.2548167 -0.4891628 -0.3861565 0.0060550 0.1528639 :EIG00021: 0.1881799 0.1881799 0.2058629 0.2768429 0.2768429 :EIG00026: 0.2863821 0.3179257 0.3724535 0.3900993 0.3900993 :EIG00031: 0.4161751 0.4578068 0.5916884 0.5916884 0.6901899 :EIG00036: 0.7936242 0.7968892 0.8609105 0.8609105 0.8679048 :EIG00041: 1.1335918 1.1476562 1.1560519 1.3370147 1.3370147 :EIG00046: 1.3715353 1.4053430 1.4335830 1.4335830 1.4611697 :EIG00051: 1.5465919 1.5465919 1.6408488 1.6982632 1.7050286 :EIG00056: 1.7050286 1.7077240 1.7301703 1.7628797 1.8655874 :EIG00061: 1.9274184 1.9274184 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155975 0.210817 2.00000000 :BAN00023: 23 0.181667 0.225260 2.00000000 :BAN00024: 24 0.209776 0.291980 2.00000000 :BAN00025: 25 0.239878 0.291980 2.00000000 :BAN00026: 26 0.240467 0.323284 2.00000000 :BAN00027: 27 0.265645 0.330010 2.00000000 :BAN00028: 28 0.274055 0.372463 1.96317593 :BAN00029: 29 0.315539 0.401020 1.88761628 :BAN00030: 30 0.316535 0.414183 1.81821975 :BAN00031: 31 0.347240 0.471891 0.21388243 :BAN00032: 32 0.347801 0.485204 0.11710561 :BAN00033: 33 0.421602 0.591688 0.00000000 :BAN00034: 34 0.421711 0.591688 0.00000000 :BAN00035: 35 0.678580 0.857531 0.00000000 :BAN00036: 36 0.679912 0.877341 0.00000000 :BAN00037: 37 0.699675 0.914777 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86637 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2634 0.0328 2.1654 4.3538 0.0000 1.3531 1.1904 1.3006 2.4193 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1825 6.2038 0.3023 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.379242 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1504 -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: 0.1265 0.1499 1.7406 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.525203 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058307802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418353020 Ry :2S 001: 2S -59.343144828 Ry :2PP001: 2P* -51.045211807 Ry :2P 001: 2P -50.127802961 Ry :3S 001: 3S -6.015551570 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.666 0.000 0.000 -856.666 :1S 002: 1S -2322.268191748 Ry :2S 002: 2S -355.324446210 Ry :2PP002: 2P* -332.849591514 Ry :2P 002: 2P -312.674652068 Ry :3S 002: 3S -70.068702407 Ry :3PP002: 3P* -60.830843167 Ry :3P 002: 3P -57.070535301 Ry :3DD002: 3D* -40.782402198 Ry :3D 002: 3D -39.996119788 Ry :4S 002: 4S -11.268116030 Ry :4PP002: 4P* -8.094354612 Ry :4P 002: 4P -7.380917198 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851496 0.000000 14883.080220 14888.931716 :RTO002: 2 114.714543 0.000000 226135.406022 226250.120565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009566 :DIS : CHARGE DISTANCE ( 0.0014467 for atom 1 spin 1) 0.0012017 :BIG check (qbig,qrms,qtot) 0.482D-03 0.867D-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 7.37591 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002428 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.9819 Expected 0.0019 Next 0.0047 All 0.9883 :INFO : Bounds 0.777D-01 0.200D+00 0.215D+02 0.777D-01 :DIRM : MEMORY 8/8 RESCALE 4.846 RED 0.982 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.777D-01 0.466D-02 :DIRP : |BROYD|= 0.174D-04 |PRATT|= 0.303D-03 ANGLE= 110.7 DEGREES :DIRB : |BROYD|= 0.570D-04 |PRATT|= 0.116D-02 ANGLE= 101.7 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.966 0.000 0.000 -47.966 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.966 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.966000000 partial forces ------- FeTe.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.26512 *10**21 V / m**2 V20 TOT/SRF= -0.22960 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 0.13256 0.00000 0.00000 0.13256 0.00000 0.00000 0.00000 0.13256 0.00000 0.00000 0.13256 0.00000 0.00000 0.00000 -0.26512 0.00000 0.00000 -0.26512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44144 *10**21 V / m**2 V20 TOT/SRF= -7.31050 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 4.22072 0.00000 0.00000 4.22072 0.00000 0.00000 0.00000 4.22072 0.00000 0.00000 4.22072 0.00000 0.00000 0.00000 -8.44144 0.00000 0.00000 -8.44144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 808.788 0.000 0.000 808.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4442725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4382785E-03 :DEN : DENSITY INTEGRALS = -12809.117052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48893 0.64126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22234 -0.48893 -0.73341 v5,v5c,v5x 0.12980 0.64126 -0.51145 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01090 0.71237 -0.70147 v5,v5c,v5x 0.01090 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272275 -3.5272275 -3.5199929 -3.5199929 -3.5188812 :EIG00006: -3.5172794 -2.2576851 -2.2576600 -2.2564473 -2.2563582 :EIG00011: -2.2562055 -2.2562055 -2.2559614 -2.2559614 -2.2548585 :EIG00016: -2.2548165 -0.4891631 -0.3861568 0.0060550 0.1528635 :EIG00021: 0.1881792 0.1881792 0.2058626 0.2768424 0.2768424 :EIG00026: 0.2863817 0.3179250 0.3724533 0.3900989 0.3900989 :EIG00031: 0.4161752 0.4578074 0.5916884 0.5916884 0.6901895 :EIG00036: 0.7936239 0.7968890 0.8609104 0.8609104 0.8679043 :EIG00041: 1.1335918 1.1476565 1.1560522 1.3370141 1.3370141 :EIG00046: 1.3715360 1.4053433 1.4335834 1.4335834 1.4611692 :EIG00051: 1.5465922 1.5465922 1.6408489 1.6982633 1.7050286 :EIG00056: 1.7050286 1.7077235 1.7301706 1.7628792 1.8655873 :EIG00061: 1.9274186 1.9274186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155975 0.210817 2.00000000 :BAN00023: 23 0.181667 0.225259 2.00000000 :BAN00024: 24 0.209776 0.291980 2.00000000 :BAN00025: 25 0.239878 0.291980 2.00000000 :BAN00026: 26 0.240467 0.323283 2.00000000 :BAN00027: 27 0.265644 0.330010 2.00000000 :BAN00028: 28 0.274055 0.372463 1.96317557 :BAN00029: 29 0.315538 0.401019 1.88761535 :BAN00030: 30 0.316535 0.414182 1.81822055 :BAN00031: 31 0.347239 0.471891 0.21388296 :BAN00032: 32 0.347801 0.485204 0.11710558 :BAN00033: 33 0.421602 0.591688 0.00000000 :BAN00034: 34 0.421711 0.591688 0.00000000 :BAN00035: 35 0.678580 0.857531 0.00000000 :BAN00036: 36 0.679912 0.877341 0.00000000 :BAN00037: 37 0.699675 0.914777 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86637 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2634 0.0328 2.1654 4.3538 0.0000 1.3531 1.1904 1.3006 2.4193 0.0000 Q-s-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 -3.4859 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1825 6.2038 0.3023 0.0265 0.2249 :VZZ001: EFG INSIDE SPHERE 1 = -0.379422 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 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: 1.1504 -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: 0.1265 0.1499 1.7406 0.1776 0.0543 0.2610 0.0150 0.2933 :VZZ002: EFG INSIDE SPHERE 2 = -8.525139 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058318041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418350985 Ry :2S 001: 2S -59.343143327 Ry :2PP001: 2P* -51.045210216 Ry :2P 001: 2P -50.127801378 Ry :3S 001: 3S -6.015551665 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 856.732 0.000 0.000 -856.732 :1S 002: 1S -2322.268190887 Ry :2S 002: 2S -355.324445568 Ry :2PP002: 2P* -332.849590827 Ry :2P 002: 2P -312.674651394 Ry :3S 002: 3S -70.068702121 Ry :3PP002: 3P* -60.830842865 Ry :3P 002: 3P -57.070535012 Ry :3DD002: 3D* -40.782401870 Ry :3D 002: 3D -39.996119465 Ry :4S 002: 4S -11.268115950 Ry :4PP002: 4P* -8.094354533 Ry :4P 002: 4P -7.380917120 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851507 0.000000 14883.080187 14888.931694 :RTO002: 2 114.714571 0.000000 226135.406002 226250.120573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3978058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2743193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009586 :DIS : CHARGE DISTANCE ( 0.0014507 for atom 1 spin 1) 0.0012046 :BIG check (qbig,qrms,qtot) 0.484D-03 0.869D-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 7.37591 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002433 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0028 Expected 0.0047 Next 0.1652 All 1.0023 :INFO : Bounds 0.776D-01 0.200D+00 0.605D+00 0.776D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 1.003 PRED 0.005 NEXT 0.165 :INFO : DMIXM and Projections 0.776D-01 0.165D+00 :DIRP : |BROYD|= 0.955D-03 |PRATT|= 0.291D-03 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.116D-02 ANGLE= 82.5 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.944 0.000 0.000 -47.944 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.944 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.944000000 partial forces ------- FeTe.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = -0.25988 *10**21 V / m**2 V20 TOT/SRF= -0.22507 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 0.12994 0.00000 0.00000 0.12994 0.00000 0.00000 0.00000 0.12994 0.00000 0.00000 0.12994 0.00000 0.00000 0.00000 -0.25988 0.00000 0.00000 -0.25988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.44527 *10**21 V / m**2 V20 TOT/SRF= -7.31382 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 4.22264 0.00000 0.00000 4.22264 0.00000 0.00000 0.00000 4.22264 0.00000 0.00000 4.22264 0.00000 0.00000 0.00000 -8.44527 0.00000 0.00000 -8.44527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.928 0.000 0.000 810.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380357E-03 :DEN : DENSITY INTEGRALS = -12809.115977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48897 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22237 -0.48897 -0.73340 v5,v5c,v5x 0.12983 0.64130 -0.51147 :VZERY:v0,v0c,v0x -0.68535 0.00000 -0.68535 v5,v5c,v5x -0.68535 0.00000 -0.68535 :VZERX:v0,v0c,v0x 0.01089 0.71237 -0.70149 v5,v5c,v5x 0.01089 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272901 -3.5272901 -3.5200560 -3.5200560 -3.5189416 :EIG00006: -3.5173400 -2.2576505 -2.2576254 -2.2564122 -2.2563230 :EIG00011: -2.2561716 -2.2561716 -2.2559276 -2.2559276 -2.2548248 :EIG00016: -2.2547828 -0.4891582 -0.3861498 0.0060515 0.1528290 :EIG00021: 0.1881459 0.1881459 0.2058112 0.2768220 0.2768220 :EIG00026: 0.2863451 0.3178801 0.3723966 0.3900701 0.3900701 :EIG00031: 0.4161161 0.4578207 0.5916828 0.5916828 0.6901870 :EIG00036: 0.7936099 0.7968790 0.8609053 0.8609053 0.8679039 :EIG00041: 1.1335918 1.1476503 1.1560501 1.3370012 1.3370012 :EIG00046: 1.3715406 1.4053467 1.4335884 1.4335884 1.4611638 :EIG00051: 1.5465971 1.5465971 1.6408758 1.6982728 1.7050316 :EIG00056: 1.7050316 1.7077143 1.7301636 1.7628990 1.8655844 :EIG00061: 1.9274030 1.9274030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155966 0.210808 2.00000000 :BAN00023: 23 0.181652 0.225254 2.00000000 :BAN00024: 24 0.209769 0.291949 2.00000000 :BAN00025: 25 0.239833 0.291949 2.00000000 :BAN00026: 26 0.240423 0.323236 2.00000000 :BAN00027: 27 0.265600 0.329987 2.00000000 :BAN00028: 28 0.274012 0.372406 1.96311328 :BAN00029: 29 0.315486 0.400993 1.88779591 :BAN00030: 30 0.316482 0.414158 1.81825044 :BAN00031: 31 0.347186 0.471873 0.21379233 :BAN00032: 32 0.347748 0.485190 0.11704804 :BAN00033: 33 0.421559 0.591683 0.00000000 :BAN00034: 34 0.421668 0.591683 0.00000000 :BAN00035: 35 0.678573 0.857533 0.00000000 :BAN00036: 36 0.679906 0.877342 0.00000000 :BAN00037: 37 0.699664 0.914769 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2638 0.0328 2.1654 4.3538 0.0000 1.3532 1.1905 1.3007 2.4195 0.0000 Q-s-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 -3.4860 0.0596 -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: 0.3701 0.1293 0.4571 0.1824 6.2042 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.379596 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7549 9.9766 0.0152 0.6052 1.1497 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: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1265 0.1498 1.7404 0.1776 0.0543 0.2609 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.527258 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.059055787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418576782 Ry :2S 001: 2S -59.343287035 Ry :2PP001: 2P* -51.045364512 Ry :2P 001: 2P -50.127954741 Ry :3S 001: 3S -6.015615284 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.195 0.000 0.000 -858.195 :1S 002: 1S -2322.268144365 Ry :2S 002: 2S -355.324399682 Ry :2PP002: 2P* -332.849544884 Ry :2P 002: 2P -312.674605474 Ry :3S 002: 3S -70.068656960 Ry :3PP002: 3P* -60.830797665 Ry :3P 002: 3P -57.070489898 Ry :3DD002: 3D* -40.782356629 Ry :3D 002: 3D -39.996074246 Ry :4S 002: 4S -11.268077375 Ry :4PP002: 4P* -8.094316692 Ry :4P 002: 4P -7.380879831 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851698 0.000000 14883.081990 14888.933687 :RTO002: 2 114.713797 0.000000 226135.403994 226250.117791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011507 :DIS : CHARGE DISTANCE ( 0.0016292 for atom 1 spin 1) 0.0013900 :BIG check (qbig,qrms,qtot) 0.543D-03 0.997D-03 0.139D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37643 DISTAN 0.0001588 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002823 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.1923 Expected 0.1652 Next 0.1067 All 1.1644 :INFO : Bounds 0.666D-01 0.200D+00 0.937D+00 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 4.660 RED 1.192 PRED 0.165 NEXT 0.107 :INFO : DMIXM and Projections 0.666D-01 0.107D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.307D-03 ANGLE= 66.0 DEGREES :DIRB : |BROYD|= 0.592D-03 |PRATT|= 0.116D-02 ANGLE= 78.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4053164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.267 0.000 0.000 -47.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.267 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.267000000 partial forces ------- 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 = 0.40828E+00 :EFG001: EFG = -0.25933 *10**21 V / m**2 V20 TOT/SRF= -0.22459 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 0.12967 0.00000 0.00000 0.12967 0.00000 0.00000 0.00000 0.12967 0.00000 0.00000 0.12967 0.00000 0.00000 0.00000 -0.25933 0.00000 0.00000 -0.25933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -8.44348 *10**21 V / m**2 V20 TOT/SRF= -7.31227 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 4.22174 0.00000 0.00000 4.22174 0.00000 0.00000 0.00000 4.22174 0.00000 0.00000 4.22174 0.00000 0.00000 0.00000 -8.44348 0.00000 0.00000 -8.44348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.564 0.000 0.000 811.564 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380952E-03 :DEN : DENSITY INTEGRALS = -12809.115074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48896 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22236 -0.48896 -0.73340 v5,v5c,v5x 0.12984 0.64130 -0.51147 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01089 0.71237 -0.70148 v5,v5c,v5x 0.01089 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272870 -3.5272870 -3.5200529 -3.5200529 -3.5189465 :EIG00006: -3.5173449 -2.2576534 -2.2576283 -2.2564152 -2.2563260 :EIG00011: -2.2561743 -2.2561743 -2.2559302 -2.2559302 -2.2548274 :EIG00016: -2.2547854 -0.4891597 -0.3861520 0.0060533 0.1528323 :EIG00021: 0.1881449 0.1881449 0.2058157 0.2768208 0.2768208 :EIG00026: 0.2863440 0.3178784 0.3724015 0.3900694 0.3900694 :EIG00031: 0.4161204 0.4578214 0.5916808 0.5916808 0.6901852 :EIG00036: 0.7936083 0.7968785 0.8609074 0.8609074 0.8679019 :EIG00041: 1.1335899 1.1476522 1.1560523 1.3370013 1.3370013 :EIG00046: 1.3715435 1.4053462 1.4335890 1.4335890 1.4611620 :EIG00051: 1.5465968 1.5465968 1.6408704 1.6982722 1.7050303 :EIG00056: 1.7050303 1.7077129 1.7301641 1.7628928 1.8655840 :EIG00061: 1.9274054 1.9274054 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155968 0.210809 2.00000000 :BAN00023: 23 0.181651 0.225253 2.00000000 :BAN00024: 24 0.209769 0.291948 2.00000000 :BAN00025: 25 0.239834 0.291948 2.00000000 :BAN00026: 26 0.240424 0.323234 2.00000000 :BAN00027: 27 0.265602 0.329987 2.00000000 :BAN00028: 28 0.274012 0.372411 1.96311821 :BAN00029: 29 0.315487 0.400993 1.88775566 :BAN00030: 30 0.316485 0.414157 1.81825621 :BAN00031: 31 0.347186 0.471873 0.21381823 :BAN00032: 32 0.347748 0.485190 0.11705168 :BAN00033: 33 0.421559 0.591681 0.00000000 :BAN00034: 34 0.421669 0.591681 0.00000000 :BAN00035: 35 0.678571 0.857533 0.00000000 :BAN00036: 36 0.679904 0.877342 0.00000000 :BAN00037: 37 0.699667 0.914768 0.00000000 Energy to separate low and high energystates: -0.04395 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86633 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2638 0.0328 2.1654 4.3538 0.0000 1.3532 1.1905 1.3006 2.4195 0.0000 Q-s-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 -3.4860 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1824 6.2041 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.381828 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7549 9.9766 0.0152 0.6052 1.1497 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: 1.1504 -0.3969 0.0145 -0.4421 9.9222 -2.2561 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: 0.1265 0.1498 1.7404 0.1776 0.0543 0.2609 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.526739 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.059099816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418626660 Ry :2S 001: 2S -59.343313524 Ry :2PP001: 2P* -51.045394194 Ry :2P 001: 2P -50.127984135 Ry :3S 001: 3S -6.015615096 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.694 0.000 0.000 -858.694 :1S 002: 1S -2322.268146079 Ry :2S 002: 2S -355.324401918 Ry :2PP002: 2P* -332.849547010 Ry :2P 002: 2P -312.674607632 Ry :3S 002: 3S -70.068660021 Ry :3PP002: 3P* -60.830800691 Ry :3P 002: 3P -57.070492950 Ry :3DD002: 3D* -40.782359595 Ry :3D 002: 3D -39.996077222 Ry :4S 002: 4S -11.268080420 Ry :4PP002: 4P* -8.094319687 Ry :4P 002: 4P -7.380882793 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851666 0.000000 14883.082663 14888.934329 :RTO002: 2 114.713916 0.000000 226135.404183 226250.118099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3974397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2746800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4053164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011423 :DIS : CHARGE DISTANCE ( 0.0015975 for atom 1 spin 1) 0.0013699 :BIG check (qbig,qrms,qtot) 0.533D-03 0.982D-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 7.37633 DISTAN 0.0001556 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002800 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9859 Expected 0.1067 Next 0.0611 All 0.9912 :INFO : Bounds 0.672D-01 0.200D+00 0.164D+01 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 0.986 PRED 0.107 NEXT 0.061 :INFO : DMIXM and Projections 0.672D-01 0.611D-01 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.294D-03 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.950D-03 |PRATT|= 0.115D-02 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4052866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249683 :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 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 -------- --------- :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 = 0.40828E+00 :EFG001: EFG = -0.25956 *10**21 V / m**2 V20 TOT/SRF= -0.22479 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 0.12978 0.00000 0.00000 0.12978 0.00000 0.00000 0.00000 0.12978 0.00000 0.00000 0.12978 0.00000 0.00000 0.00000 -0.25956 0.00000 0.00000 -0.25956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44331 *10**21 V / m**2 V20 TOT/SRF= -7.31212 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 4.22165 0.00000 0.00000 4.22165 0.00000 0.00000 0.00000 4.22165 0.00000 0.00000 4.22165 0.00000 0.00000 0.00000 -8.44331 0.00000 0.00000 -8.44331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 811.679 0.000 0.000 811.679 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4444742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381584E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381584E-03 :DEN : DENSITY INTEGRALS = -12809.113608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48892 0.64130 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22233 -0.48892 -0.73341 v5,v5c,v5x 0.12983 0.64130 -0.51146 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01089 0.71237 -0.70147 v5,v5c,v5x 0.01089 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272678 -3.5272678 -3.5200336 -3.5200336 -3.5189426 :EIG00006: -3.5173409 -2.2576667 -2.2576415 -2.2564286 -2.2563394 :EIG00011: -2.2561861 -2.2561861 -2.2559420 -2.2559420 -2.2548389 :EIG00016: -2.2547969 -0.4891628 -0.3861571 0.0060581 0.1528476 :EIG00021: 0.1881516 0.1881516 0.2058373 0.2768238 0.2768238 :EIG00026: 0.2863502 0.3178852 0.3724230 0.3900747 0.3900747 :EIG00031: 0.4161425 0.4578193 0.5916778 0.5916778 0.6901844 :EIG00036: 0.7936100 0.7968792 0.8609136 0.8609136 0.8678986 :EIG00041: 1.1335874 1.1476560 1.1560552 1.3370055 1.3370055 :EIG00046: 1.3715448 1.4053435 1.4335874 1.4335874 1.4611604 :EIG00051: 1.5465956 1.5465956 1.6408586 1.6982683 1.7050277 :EIG00056: 1.7050277 1.7077142 1.7301666 1.7628825 1.8655850 :EIG00061: 1.9274117 1.9274117 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155974 0.210814 2.00000000 :BAN00023: 23 0.181653 0.225252 2.00000000 :BAN00024: 24 0.209770 0.291953 2.00000000 :BAN00025: 25 0.239848 0.291953 2.00000000 :BAN00026: 26 0.240437 0.323242 2.00000000 :BAN00027: 27 0.265617 0.329991 2.00000000 :BAN00028: 28 0.274023 0.372432 1.96314181 :BAN00029: 29 0.315502 0.400997 1.88764319 :BAN00030: 30 0.316501 0.414161 1.81825520 :BAN00031: 31 0.347196 0.471876 0.21388917 :BAN00032: 32 0.347758 0.485192 0.11707064 :BAN00033: 33 0.421570 0.591678 0.00000000 :BAN00034: 34 0.421679 0.591678 0.00000000 :BAN00035: 35 0.678570 0.857533 0.00000000 :BAN00036: 36 0.679902 0.877341 0.00000000 :BAN00037: 37 0.699673 0.914770 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86635 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2637 0.0328 2.1654 4.3538 0.0000 1.3532 1.1904 1.3006 2.4195 0.0000 Q-s-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 -3.4860 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1824 6.2041 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.385880 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026110 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7550 9.9766 0.0152 0.6052 1.1498 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: 1.1504 -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: 0.1265 0.1499 1.7405 0.1776 0.0543 0.2609 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.525184 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058993281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418686605 Ry :2S 001: 2S -59.343339573 Ry :2PP001: 2P* -51.045424911 Ry :2P 001: 2P -50.128014431 Ry :3S 001: 3S -6.015601235 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.849 0.000 0.000 -858.849 :1S 002: 1S -2322.268155008 Ry :2S 002: 2S -355.324412548 Ry :2PP002: 2P* -332.849557273 Ry :2P 002: 2P -312.674618002 Ry :3S 002: 3S -70.068673519 Ry :3PP002: 3P* -60.830814072 Ry :3P 002: 3P -57.070506421 Ry :3DD002: 3D* -40.782372757 Ry :3D 002: 3D -39.996090421 Ry :4S 002: 4S -11.268093897 Ry :4PP002: 4P* -8.094332972 Ry :4P 002: 4P -7.380895947 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851532 0.000000 14883.083689 14888.935221 :RTO002: 2 114.714292 0.000000 226135.404690 226250.118981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3975394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2745674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0237807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4052866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010800 :DIS : CHARGE DISTANCE ( 0.0014859 for atom 1 spin 1) 0.0012829 :BIG check (qbig,qrms,qtot) 0.495D-03 0.918D-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 7.37612 DISTAN 0.0001463 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002664 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.9459 Expected 0.0611 Next 0.0457 All 0.9505 :INFO : Bounds 0.707D-01 0.200D+00 0.219D+01 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 0.946 PRED 0.061 NEXT 0.046 :INFO : DMIXM and Projections 0.707D-01 0.457D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.287D-03 ANGLE= 105.7 DEGREES :DIRB : |BROYD|= 0.510D-03 |PRATT|= 0.115D-02 ANGLE= 88.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4052826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.170 0.000 0.000 -47.170 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 -47.170 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 -47.170000000 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 = 0.40829E+00 :EFG001: EFG = -0.26115 *10**21 V / m**2 V20 TOT/SRF= -0.22617 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 0.13058 0.00000 0.00000 0.13058 0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.13058 0.00000 0.00000 0.00000 -0.26115 0.00000 0.00000 -0.26115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44610 *10**21 V / m**2 V20 TOT/SRF= -7.31453 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 4.22305 0.00000 0.00000 4.22305 0.00000 0.00000 0.00000 4.22305 0.00000 0.00000 4.22305 0.00000 0.00000 0.00000 -8.44610 0.00000 0.00000 -8.44610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.760 0.000 0.000 810.760 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380916E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4380916E-03 :DEN : DENSITY INTEGRALS = -12809.113439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48891 0.64128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22232 -0.48891 -0.73341 v5,v5c,v5x 0.12982 0.64128 -0.51146 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01089 0.71237 -0.70148 v5,v5c,v5x 0.01089 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272596 -3.5272596 -3.5200255 -3.5200255 -3.5189322 :EIG00006: -3.5173306 -2.2576714 -2.2576462 -2.2564331 -2.2563440 :EIG00011: -2.2561900 -2.2561900 -2.2559460 -2.2559460 -2.2548427 :EIG00016: -2.2548007 -0.4891624 -0.3861571 0.0060599 0.1528552 :EIG00021: 0.1881594 0.1881594 0.2058480 0.2768288 0.2768288 :EIG00026: 0.2863572 0.3178941 0.3724316 0.3900803 0.3900803 :EIG00031: 0.4161519 0.4578163 0.5916779 0.5916779 0.6901878 :EIG00036: 0.7936133 0.7968805 0.8609165 0.8609165 0.8679000 :EIG00041: 1.1335880 1.1476552 1.1560535 1.3370098 1.3370098 :EIG00046: 1.3715395 1.4053409 1.4335843 1.4335843 1.4611625 :EIG00051: 1.5465951 1.5465951 1.6408585 1.6982663 1.7050273 :EIG00056: 1.7050273 1.7077188 1.7301669 1.7628859 1.8655869 :EIG00061: 1.9274122 1.9274122 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155977 0.210816 2.00000000 :BAN00023: 23 0.181656 0.225254 2.00000000 :BAN00024: 24 0.209771 0.291960 2.00000000 :BAN00025: 25 0.239857 0.291960 2.00000000 :BAN00026: 26 0.240446 0.323252 2.00000000 :BAN00027: 27 0.265626 0.329995 2.00000000 :BAN00028: 28 0.274033 0.372441 1.96315194 :BAN00029: 29 0.315512 0.401003 1.88762638 :BAN00030: 30 0.316511 0.414167 1.81824207 :BAN00031: 31 0.347207 0.471879 0.21390154 :BAN00032: 32 0.347768 0.485194 0.11707807 :BAN00033: 33 0.421576 0.591678 0.00000000 :BAN00034: 34 0.421686 0.591678 0.00000000 :BAN00035: 35 0.678572 0.857532 0.00000000 :BAN00036: 36 0.679904 0.877342 0.00000000 :BAN00037: 37 0.699675 0.914773 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86635 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.275012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2636 0.0328 2.1654 4.3538 0.0000 1.3532 1.1904 1.3006 2.4194 0.0000 Q-s-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 -3.4860 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1824 6.2040 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.385065 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7550 9.9766 0.0152 0.6052 1.1498 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: 1.1504 -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: 0.1265 0.1499 1.7405 0.1776 0.0543 0.2610 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.524706 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058820856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418702766 Ry :2S 001: 2S -59.343344897 Ry :2PP001: 2P* -51.045431714 Ry :2P 001: 2P -50.128021102 Ry :3S 001: 3S -6.015592655 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 858.181 0.000 0.000 -858.181 :1S 002: 1S -2322.268155417 Ry :2S 002: 2S -355.324413847 Ry :2PP002: 2P* -332.849558382 Ry :2P 002: 2P -312.674619168 Ry :3S 002: 3S -70.068676528 Ry :3PP002: 3P* -60.830817010 Ry :3P 002: 3P -57.070509425 Ry :3DD002: 3D* -40.782375558 Ry :3D 002: 3D -39.996093246 Ry :4S 002: 4S -11.268098104 Ry :4PP002: 4P* -8.094337191 Ry :4P 002: 4P -7.380900184 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851426 0.000000 14883.084003 14888.935430 :RTO002: 2 114.714324 0.000000 226135.404582 226250.118907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3976108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4052826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2723953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010408 :DIS : CHARGE DISTANCE ( 0.0014285 for atom 1 spin 1) 0.0012346 :BIG check (qbig,qrms,qtot) 0.476D-03 0.884D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.37613 DISTAN 0.0001442 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002584 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.9776 Expected 0.0457 Next 0.0370 All 0.9709 :INFO : Bounds 0.728D-01 0.200D+00 0.270D+01 0.728D-01 :DIRM : MEMORY 8/8 RESCALE 4.380 RED 0.978 PRED 0.046 NEXT 0.037 :INFO : DMIXM and Projections 0.728D-01 0.370D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.286D-03 ANGLE= 56.1 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.115D-02 ANGLE= 71.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4052690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.421 0.000 0.000 -47.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -47.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -47.421000000 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 = 0.40831E+00 :EFG001: EFG = -0.26382 *10**21 V / m**2 V20 TOT/SRF= -0.22847 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 0.13191 0.00000 0.00000 0.13191 0.00000 0.00000 0.00000 0.13191 0.00000 0.00000 0.13191 0.00000 0.00000 0.00000 -0.26382 0.00000 0.00000 -0.26382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10664E+00 :EFG002: EFG = -8.44479 *10**21 V / m**2 V20 TOT/SRF= -7.31340 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 4.22239 0.00000 0.00000 4.22239 0.00000 0.00000 0.00000 4.22239 0.00000 0.00000 4.22239 0.00000 0.00000 0.00000 -8.44479 0.00000 0.00000 -8.44479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 810.214 0.000 0.000 810.214 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4445014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4381249E-03 :DEN : DENSITY INTEGRALS = -12809.113148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48890 0.64127 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22231 -0.48890 -0.73341 v5,v5c,v5x 0.12981 0.64127 -0.51146 :VZERY:v0,v0c,v0x -0.68534 0.00000 -0.68534 v5,v5c,v5x -0.68534 0.00000 -0.68534 :VZERX:v0,v0c,v0x 0.01089 0.71237 -0.70147 v5,v5c,v5x 0.01089 0.71237 -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)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5272544 -3.5272544 -3.5200203 -3.5200203 -3.5189188 :EIG00006: -3.5173171 -2.2576757 -2.2576506 -2.2564376 -2.2563485 :EIG00011: -2.2561947 -2.2561947 -2.2559506 -2.2559506 -2.2548475 :EIG00016: -2.2548055 -0.4891621 -0.3861572 0.0060606 0.1528598 :EIG00021: 0.1881675 0.1881675 0.2058544 0.2768338 0.2768338 :EIG00026: 0.2863654 0.3179048 0.3724367 0.3900860 0.3900860 :EIG00031: 0.4161568 0.4578124 0.5916785 0.5916785 0.6901899 :EIG00036: 0.7936146 0.7968829 0.8609178 0.8609178 0.8679028 :EIG00041: 1.1335878 1.1476545 1.1560527 1.3370140 1.3370140 :EIG00046: 1.3715358 1.4053386 1.4335817 1.4335817 1.4611654 :EIG00051: 1.5465934 1.5465934 1.6408545 1.6982648 1.7050268 :EIG00056: 1.7050268 1.7077225 1.7301663 1.7628850 1.8655875 :EIG00061: 1.9274136 1.9274136 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.155978 0.210816 2.00000000 :BAN00023: 23 0.181660 0.225256 2.00000000 :BAN00024: 24 0.209772 0.291967 2.00000000 :BAN00025: 25 0.239865 0.291967 2.00000000 :BAN00026: 26 0.240454 0.323263 2.00000000 :BAN00027: 27 0.265634 0.329999 2.00000000 :BAN00028: 28 0.274041 0.372446 1.96315855 :BAN00029: 29 0.315521 0.401008 1.88763477 :BAN00030: 30 0.316519 0.414173 1.81822916 :BAN00031: 31 0.347217 0.471882 0.21389453 :BAN00032: 32 0.347779 0.485196 0.11708299 :BAN00033: 33 0.421582 0.591679 0.00000000 :BAN00034: 34 0.421691 0.591679 0.00000000 :BAN00035: 35 0.678572 0.857532 0.00000000 :BAN00036: 36 0.679904 0.877341 0.00000000 :BAN00037: 37 0.699675 0.914776 0.00000000 Energy to separate low and high energystates: -0.04394 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86636 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.274944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4501 6.5192 6.2636 0.0328 2.1654 4.3538 0.0000 1.3532 1.1904 1.3006 2.4194 0.0000 Q-s-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 -3.4860 0.0596 -0.4572 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: 0.3701 0.1293 0.4571 0.1824 6.2039 0.3023 0.0265 0.2248 :VZZ001: EFG INSIDE SPHERE 1 = -0.382650 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.026183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7551 9.9766 0.0152 0.6052 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: 1.1504 -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: 0.1265 0.1499 1.7405 0.1776 0.0543 0.2610 0.0150 0.2932 :VZZ002: EFG INSIDE SPHERE 2 = -8.524530 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.058689293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418707909 Ry :2S 001: 2S -59.343346956 Ry :2PP001: 2P* -51.045434324 Ry :2P 001: 2P -50.128023660 Ry :3S 001: 3S -6.015585080 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 857.794 0.000 0.000 -857.794 :1S 002: 1S -2322.268161192 Ry :2S 002: 2S -355.324419319 Ry :2PP002: 2P* -332.849563899 Ry :2P 002: 2P -312.674624671 Ry :3S 002: 3S -70.068681771 Ry :3PP002: 3P* -60.830822263 Ry :3P 002: 3P -57.070514668 Ry :3DD002: 3D* -40.782380818 Ry :3D 002: 3D -39.996098502 Ry :4S 002: 4S -11.268102981 Ry :4PP002: 4P* -8.094342032 Ry :4P 002: 4P -7.380904999 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.851331 0.000000 14883.084213 14888.935545 :RTO002: 2 114.714321 0.000000 226135.404746 226250.119068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3976770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2744262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0238531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4052690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2724081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0249574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010040 :DIS : CHARGE DISTANCE ( 0.0013734 for atom 1 spin 1) 0.0011887 :BIG check (qbig,qrms,qtot) 0.458D-03 0.851D-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 7.37606 DISTAN 0.0001389 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0002495 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9644 Expected 0.0370 Next 0.3005 All 0.9657 :INFO : Bounds 0.754D-01 0.200D+00 0.333D+00 0.754D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 0.964 PRED 0.037 NEXT 0.300 :INFO : DMIXM and Projections 0.754D-01 0.300D+00 :DIRP : |BROYD|= 0.318D-02 |PRATT|= 0.272D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.523D-02 |PRATT|= 0.115D-02 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4049578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.273365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.580 0.000 0.000 -47.580 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 -47.580 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 -47.580000000 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 = 0.40853E+00 :EFG001: EFG = -0.32034 *10**21 V / m**2 V20 TOT/SRF= -0.27742 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 0.16017 0.00000 0.00000 0.16017 0.00000 0.00000 0.00000 0.16017 0.00000 0.00000 0.16017 0.00000 0.00000 0.00000 -0.32034 0.00000 0.00000 -0.32034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10658E+00 :EFG002: EFG = -8.40897 *10**21 V / m**2 V20 TOT/SRF= -7.28238 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 4.20449 0.00000 0.00000 4.20449 0.00000 0.00000 0.00000 4.20449 0.00000 0.00000 4.20449 0.00000 0.00000 0.00000 -8.40897 0.00000 0.00000 -8.40897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.013 0.000 0.000 801.013 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4393476E-03 :DEN : DENSITY INTEGRALS = -12809.104425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48866 0.64091 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22209 -0.48866 -0.73343 v5,v5c,v5x 0.12955 0.64091 -0.51137 :VZERY:v0,v0c,v0x -0.68533 0.00000 -0.68533 v5,v5c,v5x -0.68533 0.00000 -0.68533 :VZERX:v0,v0c,v0x 0.01092 0.71231 -0.70139 v5,v5c,v5x 0.01092 0.71231 -0.70139 ------- FeTe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5271094 -3.5271094 -3.5198751 -3.5198751 -3.5186100 :EIG00006: -3.5170080 -2.2578045 -2.2577793 -2.2565703 -2.2564813 :EIG00011: -2.2563296 -2.2563296 -2.2560855 -2.2560855 -2.2549846 :EIG00016: -2.2549426 -0.4891702 -0.3861749 0.0060754 0.1529721 :EIG00021: 0.1883451 0.1883451 0.2060125 0.2769410 0.2769410 :EIG00026: 0.2865578 0.3181501 0.3725779 0.3902182 0.3902182 :EIG00031: 0.4162915 0.4577284 0.5916901 0.5916901 0.6902217 :EIG00036: 0.7936404 0.7969407 0.8609450 0.8609450 0.8679592 :EIG00041: 1.1335786 1.1476505 1.1560494 1.3371011 1.3371011 :EIG00046: 1.3714719 1.4052918 1.4335307 1.4335307 1.4612192 :EIG00051: 1.5465536 1.5465536 1.6407397 1.6982322 1.7050121 :EIG00056: 1.7050121 1.7077929 1.7301575 1.7628293 1.8655964 :EIG00061: 1.9274602 1.9274602 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- FeTe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.156007 0.210831 2.00000000 :BAN00023: 23 0.181742 0.225287 2.00000000 :BAN00024: 24 0.209798 0.292124 2.00000000 :BAN00025: 25 0.240055 0.292124 2.00000000 :BAN00026: 26 0.240641 0.323508 2.00000000 :BAN00027: 27 0.265812 0.330109 2.00000000 :BAN00028: 28 0.274243 0.372587 1.96333054 :BAN00029: 29 0.315737 0.401131 1.88766621 :BAN00030: 30 0.316713 0.414295 1.81796975 :BAN00031: 31 0.347457 0.471946 0.21380972 :BAN00032: 32 0.348018 0.485243 0.11722233 :BAN00033: 33 0.421732 0.591690 0.00000000 :BAN00034: 34 0.421840 0.591690 0.00000000 :BAN00035: 35 0.678584 0.857510 0.00000000 :BAN00036: 36 0.679914 0.877330 0.00000000 :BAN00037: 37 0.699695 0.914825 0.00000000 Energy to separate low and high energystates: -0.04392 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.86650 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.46464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.273327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4499 6.5191 6.2622 0.0328 2.1654 4.3537 0.0000 1.3526 1.1906 1.3008 2.4182 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0799 -0.4411 6.0620 -3.4858 0.0596 -0.4572 0.0064 -0.7423 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3700 0.1294 0.4570 0.1826 6.2026 0.3025 0.0265 0.2250 :VZZ001: EFG INSIDE SPHERE 1 = -0.334434 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.027024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2769 1.7559 9.9766 0.0152 0.6055 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: 1.1506 -0.3970 0.0145 -0.4422 9.9222 -2.2563 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: 0.1263 0.1499 1.7414 0.1777 0.0543 0.2612 0.0150 0.2934 :VZZ002: EFG INSIDE SPHERE 2 = -8.518140 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.056047303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.594938984 = 26.132071352 sum_i Sigma_oo(i)*n(i)/2= 81.6520156001 *n/2= 81.684038625 :EORB -0.74808391477 ------- FeTe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.418734027 Ry :2S 001: 2S -59.343331735 Ry :2PP001: 2P* -51.045427689 Ry :2P 001: 2P -50.128016186 Ry :3S 001: 3S -6.015391175 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 851.451 0.000 0.000 -851.451 :1S 002: 1S -2322.268346273 Ry :2S 002: 2S -355.324594919 Ry :2PP002: 2P* -332.849741037 Ry :2P 002: 2P -312.674801328 Ry :3S 002: 3S -70.068846838 Ry :3PP002: 3P* -60.830987797 Ry :3P 002: 3P -57.070679679 Ry :3DD002: 3D* -40.782546941 Ry :3D 002: 3D -39.996264458 Ry :4S 002: 4S -11.268247980 Ry :4PP002: 4P* -8.094485289 Ry :4P 002: 4P -7.381046911 Ry ------- FeTe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849315 0.000000 14883.088254 14888.937569 :RTO002: 2 114.715720 0.000000 226135.410838 226250.126558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3992280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2728090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.0246949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4049578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001339 :DIS : CHARGE DISTANCE ( 0.0001775 for atom 1 spin 1) 0.0001557 :BIG check (qbig,qrms,qtot) 0.592D-04 0.111D-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 7.37416 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 4.78513 DISTAN 0.0000558 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.5288 Expected 0.3005 Next 0.9751 All 0.2663 :INFO : Bounds 0.151D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.735 RED 0.529 PRED 0.300 NEXT 0.975 :INFO : DMIXM and Projections 0.103D+00 0.975D+00 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.236D-03 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.532D-03 |PRATT|= 0.414D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4049490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2727564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.0247692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.272997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.438 0.000 0.000 -50.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -50.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -50.438000000 partial forces