--------- :ITE001: 1. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34846E+00 :EFG001: EFG = 0.14005 *10**21 V / m**2 V20 TOT/SRF= 0.12129 -0.04447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07002 0.00000 0.00000 -0.07002 0.00000 0.00000 0.00000 -0.07002 0.00000 0.00000 -0.07002 0.00000 0.00000 0.00000 0.14005 0.00000 0.00000 0.14005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.94489E-01 :EFG002: EFG = 0.04651 *10**21 V / m**2 V20 TOT/SRF= 0.04028 0.05987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.02325 0.00000 0.00000 -0.02325 0.00000 0.00000 0.00000 -0.02325 0.00000 0.00000 -0.02325 0.00000 0.00000 0.00000 0.04651 0.00000 0.00000 0.04651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1703.355 0.000 0.000 1703.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4995145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4995145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1356933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1356933E-03 :DEN : DENSITY INTEGRALS = -12824.769790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.61092 0.74148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.44815 -0.61092 -0.83722 v5,v5c,v5x 0.22286 0.74148 -0.51862 :VZERY:v0,v0c,v0x -0.71508 0.00000 -0.71508 v5,v5c,v5x -0.71508 0.00000 -0.71508 :VZERX:v0,v0c,v0x 0.12581 0.78810 -0.66229 v5,v5c,v5x 0.12581 0.78810 -0.66229 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3950 E(BOTTOM)= -3.435 E(TOP)= -3.355 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.120 E(TOP)= 0.650 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2200 E(BOTTOM)= -2.420 E(TOP)= -2.020 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.350 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3963520 -3.3963520 -3.3906602 -3.3888791 -3.3883743 :EIG00006: -3.3883743 -2.1814101 -2.1814101 -2.1812549 -2.1812549 :EIG00011: -2.1806222 -2.1804516 -2.1784557 -2.1783818 -2.1767157 :EIG00016: -2.1766169 -0.4462134 -0.3410833 0.0558995 0.2183738 :EIG00021: 0.2618142 0.2618142 0.2931268 0.3390993 0.3390993 :EIG00026: 0.3815204 0.4156044 0.4794533 0.4794533 0.4839213 :EIG00031: 0.5227613 0.5320587 0.6735333 0.6735333 0.7282260 :EIG00036: 0.8544652 0.8624659 0.9073680 0.9073680 0.9174167 :EIG00041: 1.1901641 1.2033699 1.2184995 1.3701624 1.3701624 :EIG00046: 1.4291328 1.4643114 1.4940155 1.4940155 1.4976888 :EIG00051: 1.6007711 1.6007711 1.6870467 1.7431444 1.7514312 :EIG00056: 1.7514312 1.7586780 1.7799283 1.7925467 1.9052412 :EIG00061: 1.9708757 1.9708757 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.221054 0.275982 2.00000000 :BAN00023: 23 0.250908 0.301787 2.00000000 :BAN00024: 24 0.278793 0.358874 2.00000000 :BAN00025: 25 0.314301 0.369390 2.00000000 :BAN00026: 26 0.333534 0.407838 2.00000000 :BAN00027: 27 0.345077 0.422952 2.00000000 :BAN00028: 28 0.349332 0.481156 1.99486263 :BAN00029: 29 0.413934 0.483901 1.86148620 :BAN00030: 30 0.418630 0.491214 1.75104137 :BAN00031: 31 0.454749 0.548289 0.23356745 :BAN00032: 32 0.455319 0.564853 0.15904235 :BAN00033: 33 0.528934 0.673533 0.00000000 :BAN00034: 34 0.530154 0.673533 0.00000000 :BAN00035: 35 0.728226 0.907041 0.00000000 :BAN00036: 36 0.756824 0.918259 0.00000000 :BAN00037: 37 0.769574 0.955243 0.00000000 Energy to separate low and high energystates: 0.00590 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46766 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.313886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3834 6.4022 6.4981 0.0241 2.1159 4.2862 0.0000 1.4140 1.3710 1.2145 2.4988 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0738 -0.3960 6.0472 -3.3610 0.0520 -0.3977 0.0046 -0.6571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3097 0.1598 0.3551 0.2791 6.4461 0.3611 0.0195 0.3028 :VZZ001: EFG INSIDE SPHERE 1 = 0.446540 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.181148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0882 1.1791 9.9000 0.0126 0.4130 0.7660 0.0000 1.9802 1.9783 1.9780 3.9635 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.9505 -0.3522 0.0196 -0.3844 9.8564 -2.1796 0.0003 -2.0119 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1378 0.2315 1.1595 0.2443 0.0436 0.2920 0.0122 0.3639 :VZZ002: EFG INSIDE SPHERE 2 = -11.398303 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -78.307815241 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.246199527 Ry :2S 001: 2S -59.154714339 Ry :2PP001: 2P* -50.858102669 Ry :2P 001: 2P -49.940612385 Ry :3S 001: 3S -5.878393507 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1255.774 0.000 0.000 -1255.774 :1S 002: 1S -2322.168815579 Ry :2S 002: 2S -355.231275282 Ry :2PP002: 2P* -332.755342700 Ry :2P 002: 2P -312.580714720 Ry :3S 002: 3S -69.982200594 Ry :3PP002: 3P* -60.744093894 Ry :3P 002: 3P -56.984025717 Ry :3DD002: 3D* -40.695359208 Ry :3D 002: 3D -39.909164786 Ry :4S 002: 4S -11.187410941 Ry :4PP002: 4P* -8.014383880 Ry :4P 002: 4P -7.301484656 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.904660 0.000000 14881.872803 14887.777463 :RTO002: 2 114.183725 0.000000 226134.242529 226248.426254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.0098968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3128847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.1747239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98511 1.00010 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.0588480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0317362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.4393716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00106 0.99999 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3578229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2361357 :DIS : CHARGE DISTANCE ( 0.3578229 for atom 1 spin 1) 0.2969793 :BIG check (qbig,qrms,qtot) 0.119D+00 0.214D+00 0.297D+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 14.47716 DISTAN 0.3911494 :CHARG: CLM CHARGE TOTAL 4.81552 DISTAN 0.0504046 :REDuction and DMIX in Broyd: 0.6521 0.1304 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.0569594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0387649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.4327554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.888888 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 447.581 0.000 0.000 447.581 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 0.000 447.581 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 447.581000000 partial forces --------- :ITE002: 2. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.35752E+00 :EFG001: EFG = 0.15694 *10**21 V / m**2 V20 TOT/SRF= 0.13592 -0.03503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07847 0.00000 0.00000 -0.07847 0.00000 0.00000 0.00000 -0.07847 0.00000 0.00000 -0.07847 0.00000 0.00000 0.00000 0.15694 0.00000 0.00000 0.15694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.98052E-01 :EFG002: EFG = -0.24161 *10**21 V / m**2 V20 TOT/SRF= -0.20924 0.05572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.12080 0.00000 0.00000 0.12080 0.00000 0.00000 0.00000 0.12080 0.00000 0.00000 0.12080 0.00000 0.00000 0.00000 -0.24161 0.00000 0.00000 -0.24161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1389.245 0.000 0.000 1389.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4896576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4896576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1402747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1402747E-03 :DEN : DENSITY INTEGRALS = -12824.434306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59756 0.73058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.43435 -0.59756 -0.83679 v5,v5c,v5x 0.21295 0.73058 -0.51763 :VZERY:v0,v0c,v0x -0.71452 0.00000 -0.71452 v5,v5c,v5x -0.71452 0.00000 -0.71452 :VZERX:v0,v0c,v0x 0.12414 0.78715 -0.66301 v5,v5c,v5x 0.12414 0.78715 -0.66301 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3900 E(BOTTOM)= -3.430 E(TOP)= -3.350 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.130 E(TOP)= 0.660 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2200 E(BOTTOM)= -2.420 E(TOP)= -2.020 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.350 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3877793 -3.3877793 -3.3825163 -3.3807338 -3.3798047 :EIG00006: -3.3798047 -2.1874538 -2.1874538 -2.1873001 -2.1873001 :EIG00011: -2.1866102 -2.1864362 -2.1848147 -2.1847392 -2.1830922 :EIG00016: -2.1829928 -0.4465317 -0.3421470 0.0560199 0.2243252 :EIG00021: 0.2668349 0.2668349 0.3020429 0.3407382 0.3407382 :EIG00026: 0.3866642 0.4221995 0.4856675 0.4856675 0.4927691 :EIG00031: 0.5200704 0.5408923 0.6738349 0.6738349 0.7296133 :EIG00036: 0.8570266 0.8637285 0.9083968 0.9083968 0.9175116 :EIG00041: 1.1901876 1.2023767 1.2164861 1.3731284 1.3731284 :EIG00046: 1.4249612 1.4621896 1.4907900 1.4907900 1.4983770 :EIG00051: 1.5990344 1.5990344 1.6861367 1.7452840 1.7502190 :EIG00056: 1.7502190 1.7562576 1.7782365 1.7933183 1.9047843 :EIG00061: 1.9704158 1.9704158 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.220250 0.275374 2.00000000 :BAN00023: 23 0.253664 0.308275 2.00000000 :BAN00024: 24 0.279151 0.362043 2.00000000 :BAN00025: 25 0.322936 0.377646 2.00000000 :BAN00026: 26 0.339986 0.409990 2.00000000 :BAN00027: 27 0.352236 0.429715 2.00000000 :BAN00028: 28 0.356308 0.487305 1.99562089 :BAN00029: 29 0.422348 0.492748 1.85754920 :BAN00030: 30 0.427303 0.497198 1.72687356 :BAN00031: 31 0.462918 0.551428 0.25292164 :BAN00032: 32 0.463309 0.568471 0.16703470 :BAN00033: 33 0.533377 0.673835 0.00000000 :BAN00034: 34 0.535912 0.673835 0.00000000 :BAN00035: 35 0.729613 0.906687 0.00000000 :BAN00036: 36 0.757586 0.918969 0.00000000 :BAN00037: 37 0.770607 0.956554 0.00000000 Energy to separate low and high energystates: 0.00602 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.47500 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.242037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3798 6.4005 6.4317 0.0241 2.1167 4.2840 0.0000 1.4043 1.3523 1.2080 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0716 -0.3965 6.0455 -3.3535 0.0503 -0.4000 0.0045 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3083 0.1619 0.3551 0.2822 6.3813 0.3686 0.0196 0.3064 :VZZ001: EFG INSIDE SPHERE 1 = 0.372056 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.210930 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0888 1.2083 9.8998 0.0125 0.4235 0.7849 0.0000 1.9802 1.9784 1.9783 3.9630 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.9579 -0.3530 0.0178 -0.3858 9.8568 -2.1858 0.0003 -1.9896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1309 0.2321 1.1905 0.2458 0.0430 0.3000 0.0122 0.3719 :VZZ002: EFG INSIDE SPHERE 2 = -11.749444 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -78.222717167 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.240153952 Ry :2S 001: 2S -59.148371389 Ry :2PP001: 2P* -50.851829028 Ry :2P 001: 2P -49.934331599 Ry :3S 001: 3S -5.870054461 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1037.614 0.000 0.000 -1037.614 :1S 002: 1S -2322.177879712 Ry :2S 002: 2S -355.239814735 Ry :2PP002: 2P* -332.763979534 Ry :2P 002: 2P -312.589322081 Ry :3S 002: 3S -69.989986049 Ry :3PP002: 3P* -60.751911524 Ry :3P 002: 3P -56.991809399 Ry :3DD002: 3D* -40.703227033 Ry :3D 002: 3D -39.917021020 Ry :4S 002: 4S -11.194112259 Ry :4PP002: 4P* -8.021001052 Ry :4P 002: 4P -7.308036513 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840148 0.000000 14881.911221 14887.751369 :RTO002: 2 114.267651 0.000000 226134.380005 226248.647656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.0940308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2410351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.2045157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98513 1.00010 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.0569594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0387649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.4327554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3417481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2031455 :DIS : CHARGE DISTANCE ( 0.3417481 for atom 1 spin 1) 0.2724468 :BIG check (qbig,qrms,qtot) 0.114D+00 0.199D+00 0.272D+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 14.17817 DISTAN 0.3806346 :CHARG: CLM CHARGE TOTAL 4.81551 DISTAN 0.0486635 :REDuction and DMIX in Broyd: 0.6799 0.1360 :INFO : Dynamic rescale 0.111D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9693 Expected 1.0000 Next 0.9897 All 0.9689 :INFO : Bounds 0.258D-01 0.200D+00 0.101D+00 0.258D-01 :DIRM : MEMORY 1/8 RESCALE 1.106 RED 0.969 PRED 1.000 NEXT 0.990 :INFO : DMIXM and Projections 0.258D-01 0.990D+00 :DIRP : |BROYD|= 0.130D+00 |PRATT|= 0.676D-01 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.194D+00 |PRATT|= 0.101D+00 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.0596105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.4214206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.871463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 351.631 0.000 0.000 351.631 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 351.631 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 351.631000000 partial forces --------- :ITE003: 3. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.37286E+00 :EFG001: EFG = 0.18332 *10**21 V / m**2 V20 TOT/SRF= 0.15876 -0.01905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09166 0.00000 0.00000 -0.09166 0.00000 0.00000 0.00000 -0.09166 0.00000 0.00000 -0.09166 0.00000 0.00000 0.00000 0.18332 0.00000 0.00000 0.18332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -0.81779 *10**21 V / m**2 V20 TOT/SRF= -0.70823 0.04831 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40889 0.00000 0.00000 0.40889 0.00000 0.00000 0.00000 0.40889 0.00000 0.00000 0.40889 0.00000 0.00000 0.00000 -0.81779 0.00000 0.00000 -0.81779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 867.724 0.000 0.000 867.724 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4724346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4724346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1487061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1487061E-03 :DEN : DENSITY INTEGRALS = -12823.658884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.57571 0.71224 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.41156 -0.57571 -0.83584 v5,v5c,v5x 0.19627 0.71224 -0.51597 :VZERY:v0,v0c,v0x -0.71354 0.00000 -0.71354 v5,v5c,v5x -0.71354 0.00000 -0.71354 :VZERX:v0,v0c,v0x 0.12109 0.78562 -0.66454 v5,v5c,v5x 0.12109 0.78562 -0.66454 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3800 E(BOTTOM)= -3.420 E(TOP)= -3.340 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.140 E(TOP)= 0.670 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2300 E(BOTTOM)= -2.430 E(TOP)= -2.030 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.360 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3769085 -3.3769085 -3.3723323 -3.3705544 -3.3689665 :EIG00006: -3.3689665 -2.1975543 -2.1975543 -2.1974038 -2.1974038 :EIG00011: -2.1966078 -2.1964281 -2.1954754 -2.1953974 -2.1937831 :EIG00016: -2.1936830 -0.4474814 -0.3441812 0.0558830 0.2327789 :EIG00021: 0.2735487 0.2735487 0.3146494 0.3423207 0.3423207 :EIG00026: 0.3933892 0.4308254 0.4939920 0.4939920 0.5046193 :EIG00031: 0.5154249 0.5525736 0.6732436 0.6732436 0.7316439 :EIG00036: 0.8600503 0.8645514 0.9099277 0.9099277 0.9172819 :EIG00041: 1.1896587 1.2005857 1.2130953 1.3774850 1.3774850 :EIG00046: 1.4180248 1.4579477 1.4852724 1.4852724 1.4993415 :EIG00051: 1.5959668 1.5959668 1.6839905 1.7480504 1.7480504 :EIG00056: 1.7485574 1.7519509 1.7754828 1.7946002 1.9043331 :EIG00061: 1.9695388 1.9695388 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.216440 0.277273 2.00000000 :BAN00023: 23 0.257094 0.320497 2.00000000 :BAN00024: 24 0.278517 0.366023 2.00000000 :BAN00025: 25 0.329646 0.389118 2.00000000 :BAN00026: 26 0.348978 0.412859 2.00000000 :BAN00027: 27 0.362449 0.439161 2.00000000 :BAN00028: 28 0.366171 0.495553 1.99613136 :BAN00029: 29 0.433882 0.504596 1.85004597 :BAN00030: 30 0.439171 0.505341 1.69165725 :BAN00031: 31 0.473769 0.555219 0.28482789 :BAN00032: 32 0.473922 0.572771 0.17734268 :BAN00033: 33 0.538598 0.673244 0.00000000 :BAN00034: 34 0.542835 0.673244 0.00000000 :BAN00035: 35 0.731644 0.905359 0.00000000 :BAN00036: 36 0.757815 0.919719 0.00000000 :BAN00037: 37 0.771699 0.958370 0.00000000 Energy to separate low and high energystates: 0.00588 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.48470 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.143048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3736 6.3963 6.3434 0.0239 2.1169 4.2793 0.0000 1.3912 1.3259 1.2001 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0679 -0.3976 6.0430 -3.3442 0.0478 -0.4040 0.0044 -0.6622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.1647 0.3533 0.2863 6.2955 0.3791 0.0195 0.3107 :VZZ001: EFG INSIDE SPHERE 1 = 0.232361 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.253899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0894 1.2509 9.8996 0.0124 0.4381 0.8128 0.0000 1.9803 1.9787 1.9787 3.9621 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.9698 -0.3547 0.0150 -0.3893 9.8575 -2.1961 0.0002 -1.9807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1197 0.2324 1.2360 0.2472 0.0422 0.3121 0.0123 0.3830 :VZZ002: EFG INSIDE SPHERE 2 = -12.018459 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -78.162667737 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.236254979 Ry :2S 001: 2S -59.143678755 Ry :2PP001: 2P* -50.847323968 Ry :2P 001: 2P -49.929807465 Ry :3S 001: 3S -5.859752878 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 677.136 0.000 0.000 -677.136 :1S 002: 1S -2322.193139330 Ry :2S 002: 2S -355.254163002 Ry :2PP002: 2P* -332.778496676 Ry :2P 002: 2P -312.603788093 Ry :3S 002: 3S -70.003040257 Ry :3PP002: 3P* -60.765020652 Ry :3P 002: 3P -57.004860764 Ry :3DD002: 3D* -40.716421247 Ry :3D 002: 3D -39.930195452 Ry :4S 002: 4S -11.205334619 Ry :4PP002: 4P* -8.032080429 Ry :4P 002: 4P -7.319003773 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729547 0.000000 14882.025548 14887.755095 :RTO002: 2 114.373621 0.000000 226134.615432 226248.989054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2060773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1420475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.2475005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98517 1.00010 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.0596105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0487741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.4214206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3189606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1551732 :DIS : CHARGE DISTANCE ( 0.3189606 for atom 1 spin 1) 0.2370669 :BIG check (qbig,qrms,qtot) 0.106D+00 0.177D+00 0.237D+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 13.59760 DISTAN 0.3606546 :CHARG: CLM CHARGE TOTAL 4.81549 DISTAN 0.0470313 :REDuction and DMIX in Broyd: 0.7224 0.1445 :INFO : Dynamic rescale 0.111D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.9570 Expected 0.9897 Next 0.5147 All 0.9579 :INFO : Bounds 0.269D-01 0.200D+00 0.194D+00 0.269D-01 :DIRM : MEMORY 2/8 RESCALE 1.109 RED 0.957 PRED 0.990 NEXT 0.515 :INFO : DMIXM and Projections 0.269D-01 0.515D+00 :DIRP : |BROYD|= 0.896D+00 |PRATT|= 0.670D-01 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.137D+01 |PRATT|= 0.101D+00 ANGLE= 4.8 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.1356531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0664806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3656928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.848090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 190.588 0.000 0.000 190.588 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 0.000 190.588 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 190.588000000 partial forces --------- :ITE004: 4. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44295E+00 :EFG001: EFG = 0.25125 *10**21 V / m**2 V20 TOT/SRF= 0.21759 0.05479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12562 0.00000 0.00000 -0.12562 0.00000 0.00000 0.00000 -0.12562 0.00000 0.00000 -0.12562 0.00000 0.00000 0.00000 0.25125 0.00000 0.00000 0.25125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.12865E+00 :EFG002: EFG = -4.90447 *10**21 V / m**2 V20 TOT/SRF= -4.24740 0.00783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.45224 0.00000 0.00000 2.45224 0.00000 0.00000 0.00000 2.45224 0.00000 0.00000 2.45224 0.00000 0.00000 0.00000 -4.90447 0.00000 0.00000 -4.90447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1312.269 0.000 0.000 -1312.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3998638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3998638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2024895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2024895E-03 :DEN : DENSITY INTEGRALS = -12816.768089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.48400 0.62819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.30907 -0.48400 -0.82507 v5,v5c,v5x 0.12038 0.62819 -0.50781 :VZERY:v0,v0c,v0x -0.70697 0.00000 -0.70697 v5,v5c,v5x -0.70697 0.00000 -0.70697 :VZERX:v0,v0c,v0x 0.10169 0.77763 -0.67594 v5,v5c,v5x 0.10169 0.77763 -0.67594 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3825 E(BOTTOM)= -3.420 E(TOP)= -3.345 LOCAL ORBITAL :E2_0001: E( 2)= 0.4150 E(BOTTOM)= 0.160 E(TOP)= 0.670 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -2.480 E(TOP)= -2.080 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.390 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3821564 -3.3821564 -3.3798612 -3.3781835 -3.3746540 :EIG00006: -3.3746540 -2.2451099 -2.2450247 -2.2441484 -2.2441484 :EIG00011: -2.2440075 -2.2440075 -2.2435812 -2.2434794 -2.2425922 :EIG00016: -2.2423883 -0.4588708 -0.3580126 0.0513672 0.2479316 :EIG00021: 0.2794653 0.2794653 0.3342007 0.3356007 0.3356007 :EIG00026: 0.3926390 0.4329801 0.4903832 0.4944695 0.4944695 :EIG00031: 0.5112528 0.5562826 0.6504495 0.6504495 0.7349720 :EIG00036: 0.8481755 0.8545153 0.9099651 0.9129415 0.9129415 :EIG00041: 1.1762981 1.1883953 1.1955695 1.3868803 1.3868803 :EIG00046: 1.3875266 1.4282405 1.4575466 1.4575466 1.4999055 :EIG00051: 1.5776772 1.5776772 1.6657697 1.7280581 1.7346777 :EIG00056: 1.7346777 1.7556973 1.7581119 1.7988937 1.9034134 :EIG00061: 1.9599576 1.9599576 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.194015 0.281026 2.00000000 :BAN00023: 23 0.254983 0.337095 2.00000000 :BAN00024: 24 0.261303 0.367503 2.00000000 :BAN00025: 25 0.335601 0.403094 2.00000000 :BAN00026: 26 0.359448 0.412184 2.00000000 :BAN00027: 27 0.379495 0.439594 2.00000000 :BAN00028: 28 0.383349 0.490383 1.99999703 :BAN00029: 29 0.444729 0.507834 1.81400935 :BAN00030: 30 0.450308 0.508049 1.62043076 :BAN00031: 31 0.476143 0.546706 0.38332281 :BAN00032: 32 0.478340 0.561041 0.18224072 :BAN00033: 33 0.526803 0.650450 0.00000000 :BAN00034: 34 0.533359 0.650450 0.00000000 :BAN00035: 35 0.731625 0.886931 0.00000000 :BAN00036: 36 0.741754 0.917737 0.00000000 :BAN00037: 37 0.762879 0.958952 0.00000000 Energy to separate low and high energystates: 0.00137 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.48826 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.983534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3443 6.3593 6.2525 0.0219 2.1120 4.2474 0.0000 1.3842 1.2550 1.2098 2.4036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0538 -0.4091 6.0331 -3.3557 0.0393 -0.4256 0.0039 -0.6874 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2903 0.1668 0.3264 0.2865 6.2132 0.3895 0.0180 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = -1.364104 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.357293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0909 1.3571 9.8965 0.0113 0.4720 0.8852 0.0000 1.9800 1.9792 1.9796 3.9577 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0116 -0.3683 0.0056 -0.4278 9.8605 -2.2438 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0794 0.2271 1.3516 0.2393 0.0360 0.3406 0.0113 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = -11.055877 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -79.183194595 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.311865713 Ry :2S 001: 2S -59.212205549 Ry :2PP001: 2P* -50.917638579 Ry :2P 001: 2P -49.999940924 Ry :3S 001: 3S -5.870097548 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 797.085 0.000 0.000 797.085 :1S 002: 1S -2322.264314904 Ry :2S 002: 2S -355.320727336 Ry :2PP002: 2P* -332.845876499 Ry :2P 002: 2P -312.670942784 Ry :3S 002: 3S -70.063370315 Ry :3PP002: 3P* -60.825610266 Ry :3P 002: 3P -57.065180469 Ry :3DD002: 3D* -40.777400150 Ry :3D 002: 3D -39.991080953 Ry :4S 002: 4S -11.257313076 Ry :4PP002: 4P* -8.083372786 Ry :4P 002: 4P -7.369767642 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.203784 0.000000 14883.265868 14888.469652 :RTO002: 2 114.663517 0.000000 226135.745679 226250.409196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.3183140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9825779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3509672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98540 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.1356531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0664806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3656928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1064812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0427041 :DIS : CHARGE DISTANCE ( 0.1064812 for atom 1 spin 1) 0.0745927 :BIG check (qbig,qrms,qtot) 0.355D-01 0.574D-01 0.746D-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 10.19499 DISTAN 0.2280477 :CHARG: CLM CHARGE TOTAL 4.81493 DISTAN 0.0173872 :REDuction and DMIX in Broyd: 0.9614 0.1923 :INFO : Dynamic rescale 0.104D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.5179 Expected 0.5147 Next 0.8739 All 0.4949 :INFO : Bounds 0.539D-01 0.200D+00 0.114D+00 0.539D-01 :DIRM : MEMORY 3/8 RESCALE 1.039 RED 0.518 PRED 0.515 NEXT 0.874 :INFO : DMIXM and Projections 0.539D-01 0.874D+00 :DIRP : |BROYD|= 0.261D+00 |PRATT|= 0.794D-01 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.362D+00 |PRATT|= 0.969D-01 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.1662270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0617019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3551846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.799681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 515.184 0.000 0.000 -515.184 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -515.184 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -515.184000000 partial forces --------- :ITE005: 5. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 0.14365 *10**21 V / m**2 V20 TOT/SRF= 0.12440 0.06351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07182 0.00000 0.00000 -0.07182 0.00000 0.00000 0.00000 -0.07182 0.00000 0.00000 -0.07182 0.00000 0.00000 0.00000 0.14365 0.00000 0.00000 0.14365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13211E+00 :EFG002: EFG = -6.10825 *10**21 V / m**2 V20 TOT/SRF= -5.28990 -0.00051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.05413 0.00000 0.00000 3.05413 0.00000 0.00000 0.00000 3.05413 0.00000 0.00000 3.05413 0.00000 0.00000 0.00000 -6.10825 0.00000 0.00000 -6.10825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1353.721 0.000 0.000 -1353.721 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3923178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3923178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2214793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2214793E-03 :DEN : DENSITY INTEGRALS = -12814.968793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47341 0.61776 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29266 -0.47341 -0.81925 v5,v5c,v5x 0.11092 0.61776 -0.50684 :VZERY:v0,v0c,v0x -0.70470 0.00000 -0.70470 v5,v5c,v5x -0.70470 0.00000 -0.70470 :VZERX:v0,v0c,v0x 0.09535 0.77492 -0.67957 v5,v5c,v5x 0.09535 0.77492 -0.67957 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3975 E(BOTTOM)= -3.435 E(TOP)= -3.360 LOCAL ORBITAL :E2_0001: E( 2)= 0.4000 E(BOTTOM)= 0.150 E(TOP)= 0.650 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -2.490 E(TOP)= -2.090 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3968035 -3.3968035 -3.3938923 -3.3922427 -3.3894158 :EIG00006: -3.3894158 -2.2531396 -2.2530554 -2.2516603 -2.2515587 :EIG00011: -2.2515339 -2.2515339 -2.2513935 -2.2513935 -2.2498450 :EIG00016: -2.2496402 -0.4621973 -0.3614819 0.0491914 0.2434399 :EIG00021: 0.2737803 0.2737803 0.3263104 0.3314740 0.3314740 :EIG00026: 0.3838623 0.4238529 0.4845814 0.4845814 0.4851614 :EIG00031: 0.4996464 0.5438676 0.6417907 0.6417907 0.7331761 :EIG00036: 0.8418790 0.8491188 0.9069398 0.9112659 0.9112659 :EIG00041: 1.1717119 1.1848453 1.1913966 1.3832915 1.3855133 :EIG00046: 1.3855133 1.4224749 1.4526341 1.4526341 1.4982712 :EIG00051: 1.5736039 1.5736039 1.6620050 1.7232899 1.7315135 :EIG00056: 1.7315135 1.7537601 1.7541551 1.7982126 1.9019463 :EIG00061: 1.9568969 1.9568969 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.189554 0.275320 2.00000000 :BAN00023: 23 0.250232 0.330500 2.00000000 :BAN00024: 24 0.256870 0.363287 2.00000000 :BAN00025: 25 0.331474 0.394415 2.00000000 :BAN00026: 26 0.351759 0.404613 2.00000000 :BAN00027: 27 0.372873 0.431503 2.00000000 :BAN00028: 28 0.378151 0.484581 1.99882012 :BAN00029: 29 0.435229 0.499050 1.81103066 :BAN00030: 30 0.440470 0.499050 1.63448565 :BAN00031: 31 0.465352 0.537340 0.38068715 :BAN00032: 32 0.467468 0.552222 0.17497643 :BAN00033: 33 0.516179 0.641791 0.00000000 :BAN00034: 34 0.522219 0.641791 0.00000000 :BAN00035: 35 0.727362 0.881668 0.00000000 :BAN00036: 36 0.735377 0.913868 0.00000000 :BAN00037: 37 0.757139 0.956126 0.00000000 Energy to separate low and high energystates: -0.00081 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.47812 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3404 6.3512 6.3126 0.0215 2.1101 4.2412 0.0000 1.3940 1.2667 1.2233 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: 0.0525 -0.4124 6.0323 -3.3706 0.0388 -0.4292 0.0038 -0.6922 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2879 0.1637 0.3190 0.2815 6.2737 0.3808 0.0175 0.2977 :VZZ001: EFG INSIDE SPHERE 1 = -1.285997 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.349188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0909 1.3504 9.8955 0.0110 0.4693 0.8811 0.0000 1.9797 1.9789 1.9796 3.9572 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0150 -0.3718 0.0049 -0.4369 9.8608 -2.2514 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0760 0.2240 1.3454 0.2345 0.0346 0.3348 0.0110 0.3874 :VZZ002: EFG INSIDE SPHERE 2 = -10.776818 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -79.675807578 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.341216677 Ry :2S 001: 2S -59.241185211 Ry :2PP001: 2P* -50.946866093 Ry :2P 001: 2P -50.029140528 Ry :3S 001: 3S -5.885712398 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 798.054 0.000 0.000 798.054 :1S 002: 1S -2322.274983071 Ry :2S 002: 2S -355.330622778 Ry :2PP002: 2P* -332.855906184 Ry :2P 002: 2P -312.680931159 Ry :3S 002: 3S -70.072467106 Ry :3PP002: 3P* -60.834737699 Ry :3P 002: 3P -57.074277624 Ry :3DD002: 3D* -40.786561909 Ry :3D 002: 3D -40.000231803 Ry :4S 002: 4S -11.265560529 Ry :4PP002: 4P* -8.091524842 Ry :4P 002: 4P -7.377850443 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.133797 0.000000 14883.556150 14888.689947 :RTO002: 2 114.687316 0.000000 226135.896836 226250.584152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2392708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0302168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3428740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98545 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.1662270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0617019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3551846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0800154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0365076 :DIS : CHARGE DISTANCE ( 0.0800154 for atom 1 spin 1) 0.0582615 :BIG check (qbig,qrms,qtot) 0.267D-01 0.440D-01 0.583D-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 9.58203 DISTAN 0.1876513 :CHARG: CLM CHARGE TOTAL 4.81482 DISTAN 0.0145150 :REDuction and DMIX in Broyd: 0.9900 0.1980 :INFO : Dynamic rescale 0.100D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8289 Expected 0.8739 Next 0.4832 All 0.8270 :INFO : Bounds 0.651D-01 0.200D+00 0.207D+00 0.651D-01 :DIRM : MEMORY 4/8 RESCALE 1.000 RED 0.829 PRED 0.874 NEXT 0.483 :INFO : DMIXM and Projections 0.651D-01 0.483D+00 :DIRP : |BROYD|= 0.669D+00 |PRATT|= 0.761D-01 ANGLE= 1.1 DEGREES :DIRB : |BROYD|= 0.771D+00 |PRATT|= 0.945D-01 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2132211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3384002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.800606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 555.667 0.000 0.000 -555.667 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -555.667 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -555.667000000 partial forces --------- :ITE006: 6. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44227E+00 :EFG001: EFG = -0.44515 *10**21 V / m**2 V20 TOT/SRF= -0.38551 0.05333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22258 0.00000 0.00000 0.22258 0.00000 0.00000 0.00000 0.22258 0.00000 0.00000 0.22258 0.00000 0.00000 0.00000 -0.44515 0.00000 0.00000 -0.44515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13614E+00 :EFG002: EFG = -8.95458 *10**21 V / m**2 V20 TOT/SRF= -7.75490 -0.01237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.47729 0.00000 0.00000 4.47729 0.00000 0.00000 0.00000 4.47729 0.00000 0.00000 4.47729 0.00000 0.00000 0.00000 -8.95458 0.00000 0.00000 -8.95458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 227.604 0.000 0.000 227.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2880448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2880448E-03 :DEN : DENSITY INTEGRALS = -12814.133067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47120 0.62403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.26590 -0.47120 -0.79470 v5,v5c,v5x 0.11551 0.62403 -0.50852 :VZERY:v0,v0c,v0x -0.69702 0.00000 -0.69702 v5,v5c,v5x -0.69702 0.00000 -0.69702 :VZERX:v0,v0c,v0x 0.07478 0.76349 -0.68871 v5,v5c,v5x 0.07478 0.76349 -0.68871 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3950 E(BOTTOM)= 0.140 E(TOP)= 0.650 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -2.490 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4074524 -3.4074524 -3.4000383 -3.4000383 -3.3997627 :EIG00006: -3.3981013 -2.2621911 -2.2621156 -2.2608864 -2.2607847 :EIG00011: -2.2595897 -2.2595897 -2.2594408 -2.2594408 -2.2577523 :EIG00016: -2.2575620 -0.4692805 -0.3693253 0.0432714 0.2330820 :EIG00021: 0.2644857 0.2644857 0.3140397 0.3236378 0.3236378 :EIG00026: 0.3769373 0.4164234 0.4764914 0.4764914 0.4820671 :EIG00031: 0.4878337 0.5323542 0.6353549 0.6353549 0.7245347 :EIG00036: 0.8370525 0.8407823 0.8998666 0.9038718 0.9038718 :EIG00041: 1.1665788 1.1797927 1.1867823 1.3778368 1.3778368 :EIG00046: 1.3808355 1.4179128 1.4476270 1.4476270 1.4892953 :EIG00051: 1.5678173 1.5678173 1.6588236 1.7186578 1.7253665 :EIG00056: 1.7253665 1.7450547 1.7465690 1.7906618 1.8944022 :EIG00061: 1.9511467 1.9511467 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.183745 0.265958 2.00000000 :BAN00023: 23 0.242084 0.319407 2.00000000 :BAN00024: 24 0.252069 0.354149 2.00000000 :BAN00025: 25 0.319781 0.383257 2.00000000 :BAN00026: 26 0.341770 0.397177 2.00000000 :BAN00027: 27 0.362086 0.424877 2.00000000 :BAN00028: 28 0.368428 0.476491 1.99877452 :BAN00029: 29 0.425733 0.487810 1.80364390 :BAN00030: 30 0.429718 0.490601 1.66958870 :BAN00031: 31 0.456628 0.529872 0.35587212 :BAN00032: 32 0.458706 0.544124 0.17212076 :BAN00033: 33 0.509551 0.635355 0.00000000 :BAN00034: 34 0.515334 0.635355 0.00000000 :BAN00035: 35 0.721131 0.877327 0.00000000 :BAN00036: 36 0.729859 0.907810 0.00000000 :BAN00037: 37 0.750431 0.948392 0.00000000 Energy to separate low and high energystates: -0.00673 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46852 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3427 6.3539 6.3308 0.0218 2.1101 4.2438 0.0000 1.3857 1.3054 1.2332 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: 0.0541 -0.4200 6.0336 -3.3790 0.0400 -0.4351 0.0040 -0.6946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2887 0.1559 0.3204 0.2732 6.2909 0.3710 0.0178 0.2900 :VZZ001: EFG INSIDE SPHERE 1 = 0.905676 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.341610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0925 1.3403 9.8965 0.0110 0.4649 0.8752 0.0000 1.9800 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0117 -0.3793 0.0062 -0.4332 9.8610 -2.2599 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.2181 1.3341 0.2273 0.0353 0.3216 0.0110 0.3779 :VZZ002: EFG INSIDE SPHERE 2 = -10.220953 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.189467118 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.324843536 Ry :2S 001: 2S -59.235447025 Ry :2PP001: 2P* -50.939526290 Ry :2P 001: 2P -50.021940305 Ry :3S 001: 3S -5.894547661 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 421.787 0.000 0.000 -421.787 :1S 002: 1S -2322.280511036 Ry :2S 002: 2S -355.335773107 Ry :2PP002: 2P* -332.861072153 Ry :2P 002: 2P -312.686089537 Ry :3S 002: 3S -70.078612036 Ry :3PP002: 3P* -60.840828511 Ry :3P 002: 3P -57.080432487 Ry :3DD002: 3D* -40.792499026 Ry :3D 002: 3D -40.006189222 Ry :4S 002: 4S -11.274056110 Ry :4PP002: 4P* -8.100064421 Ry :4P 002: 4P -7.386447141 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.171030 0.000000 14883.251436 14888.422466 :RTO002: 2 114.918266 0.000000 226135.772357 226250.690623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2072137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3353038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98546 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2132211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3384002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0423872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0165077 :DIS : CHARGE DISTANCE ( 0.0423872 for atom 1 spin 1) 0.0294475 :BIG check (qbig,qrms,qtot) 0.141D-01 0.227D-01 0.294D-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 8.84565 DISTAN 0.0808842 :CHARG: CLM CHARGE TOTAL 4.81535 DISTAN 0.0079571 :REDuction and DMIX in Broyd: 1.0428 0.2000 :INFO : Dynamic rescale 0.995D+00 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4931 Expected 0.4832 Next 0.3124 All 0.4759 :INFO : Bounds 0.130D+00 0.200D+00 0.320D+00 0.130D+00 :DIRM : MEMORY 5/8 RESCALE 0.995 RED 0.493 PRED 0.483 NEXT 0.312 :INFO : DMIXM and Projections 0.130D+00 0.312D+00 :DIRP : |BROYD|= 0.458D+00 |PRATT|= 0.652D-01 ANGLE= 1.2 DEGREES :DIRB : |BROYD|= 0.535D+00 |PRATT|= 0.896D-01 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2395175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3284301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 194.183 0.000 0.000 -194.183 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -194.183 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -194.183000000 partial forces --------- :ITE007: 7. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43609E+00 :EFG001: EFG = -0.41107 *10**21 V / m**2 V20 TOT/SRF= -0.35600 0.04680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20554 0.00000 0.00000 0.20554 0.00000 0.00000 0.00000 0.20554 0.00000 0.00000 0.20554 0.00000 0.00000 0.00000 -0.41107 0.00000 0.00000 -0.41107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13879E+00 :EFG002: EFG = -10.71937 *10**21 V / m**2 V20 TOT/SRF= -9.28325 -0.01931 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.35968 0.00000 0.00000 5.35968 0.00000 0.00000 0.00000 5.35968 0.00000 0.00000 5.35968 0.00000 0.00000 0.00000 -10.71937 0.00000 0.00000 -10.71937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1148.674 0.000 0.000 1148.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3537052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3537052E-03 :DEN : DENSITY INTEGRALS = -12814.080642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46777 0.62742 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.23453 -0.46777 -0.76676 v5,v5c,v5x 0.11785 0.62742 -0.50957 :VZERY:v0,v0c,v0x -0.69024 0.00000 -0.69024 v5,v5c,v5x -0.69024 0.00000 -0.69024 :VZERX:v0,v0c,v0x 0.05937 0.75537 -0.69600 v5,v5c,v5x 0.05937 0.75537 -0.69600 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.410 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4088295 -3.4088295 -3.4013700 -3.4013700 -3.3994186 :EIG00006: -3.3977438 -2.2670306 -2.2669593 -2.2658462 -2.2657449 :EIG00011: -2.2638679 -2.2638679 -2.2637145 -2.2637145 -2.2619721 :EIG00016: -2.2617908 -0.4738958 -0.3743141 0.0396008 0.2284917 :EIG00021: 0.2603163 0.2603163 0.3099087 0.3191449 0.3191449 :EIG00026: 0.3751466 0.4144872 0.4744234 0.4744234 0.4805060 :EIG00031: 0.4850711 0.5299971 0.6329443 0.6329443 0.7191468 :EIG00036: 0.8346657 0.8368760 0.8952850 0.8993066 0.8993066 :EIG00041: 1.1638699 1.1769050 1.1841851 1.3728217 1.3728217 :EIG00046: 1.3791636 1.4150281 1.4445556 1.4445556 1.4833415 :EIG00051: 1.5646388 1.5646388 1.6565721 1.7157764 1.7213799 :EIG00056: 1.7213799 1.7395675 1.7430251 1.7858320 1.8897784 :EIG00061: 1.9479036 1.9479036 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180006 0.261776 2.00000000 :BAN00023: 23 0.238137 0.315316 2.00000000 :BAN00024: 24 0.249431 0.349319 2.00000000 :BAN00025: 25 0.315695 0.379787 2.00000000 :BAN00026: 26 0.338451 0.394087 2.00000000 :BAN00027: 27 0.358293 0.422869 2.00000000 :BAN00028: 28 0.364278 0.474423 1.99875564 :BAN00029: 29 0.423246 0.485047 1.80235844 :BAN00030: 30 0.426806 0.487943 1.67764740 :BAN00031: 31 0.454765 0.527793 0.34847663 :BAN00032: 32 0.456861 0.541310 0.17276189 :BAN00033: 33 0.508294 0.632944 0.00000000 :BAN00034: 34 0.514248 0.632944 0.00000000 :BAN00035: 35 0.717704 0.874964 0.00000000 :BAN00036: 36 0.727413 0.903406 0.00000000 :BAN00037: 37 0.747524 0.943948 0.00000000 Energy to separate low and high energystates: -0.01040 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46607 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3444 6.3574 6.3131 0.0221 2.1109 4.2465 0.0000 1.3781 1.3146 1.2320 2.3884 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0550 -0.4248 6.0342 -3.3794 0.0406 -0.4392 0.0041 -0.6974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2895 0.1515 0.3231 0.2693 6.2727 0.3679 0.0180 0.2869 :VZZ001: EFG INSIDE SPHERE 1 = 1.704224 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.344093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0934 1.3409 9.8972 0.0113 0.4642 0.8766 0.0000 1.9801 1.9792 1.9795 3.9586 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0095 -0.3841 0.0070 -0.4329 9.8610 -2.2644 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0839 0.2147 1.3339 0.2236 0.0363 0.3162 0.0110 0.3750 :VZZ002: EFG INSIDE SPHERE 2 = -9.721300 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -80.392393184 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.304083329 Ry :2S 001: 2S -59.222167974 Ry :2PP001: 2P* -50.925062758 Ry :2P 001: 2P -50.007581197 Ry :3S 001: 3S -5.894904955 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1135.923 0.000 0.000 -1135.923 :1S 002: 1S -2322.281546449 Ry :2S 002: 2S -355.336718407 Ry :2PP002: 2P* -332.861992728 Ry :2P 002: 2P -312.687015536 Ry :3S 002: 3S -70.080592822 Ry :3PP002: 3P* -60.842756849 Ry :3P 002: 3P -57.082422028 Ry :3DD002: 3D* -40.794293140 Ry :3D 002: 3D -40.008003080 Ry :4S 002: 4S -11.278307228 Ry :4PP002: 4P* -8.104397662 Ry :4P 002: 4P -7.390860499 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200143 0.000000 14882.967090 14888.167233 :RTO002: 2 115.041160 0.000000 226135.614220 226250.655380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2267687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0415547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3377889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98546 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2395175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3284301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076393 :DIS : CHARGE DISTANCE ( 0.0077119 for atom 1 spin 1) 0.0076756 :BIG check (qbig,qrms,qtot) 0.257D-02 0.543D-02 0.768D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.87309 DISTAN 0.0078726 :CHARG: CLM CHARGE TOTAL 4.81581 DISTAN 0.0026033 :REDuction and DMIX in Broyd: 1.0848 0.2000 :INFO : Dynamic rescale 0.106D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.2414 Expected 0.3124 Next 0.4122 All 0.2282 :INFO : Bounds 0.261D+00 0.200D+00 0.243D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.065 RED 0.241 PRED 0.312 NEXT 0.412 :INFO : DMIXM and Projections 0.200D+00 0.412D+00 :DIRP : |BROYD|= 0.360D-01 |PRATT|= 0.104D-01 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.635D-01 |PRATT|= 0.326D-01 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2394563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3311625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.751 0.000 0.000 12.751 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.751 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.751000000 partial forces --------- :ITE008: 8. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43611E+00 :EFG001: EFG = 0.28639 *10**21 V / m**2 V20 TOT/SRF= 0.24802 0.04748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14319 0.00000 0.00000 -0.14319 0.00000 0.00000 0.00000 -0.14319 0.00000 0.00000 -0.14319 0.00000 0.00000 0.00000 0.28639 0.00000 0.00000 0.28639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13804E+00 :EFG002: EFG = -10.35309 *10**21 V / m**2 V20 TOT/SRF= -8.96604 -0.01701 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.17654 0.00000 0.00000 5.17654 0.00000 0.00000 0.00000 5.17654 0.00000 0.00000 5.17654 0.00000 0.00000 0.00000 -10.35309 0.00000 0.00000 -10.35309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.541 0.000 0.000 779.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4200678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4200678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3536336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3536336E-03 :DEN : DENSITY INTEGRALS = -12814.394017 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46630 0.62543 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22945 -0.46630 -0.76315 v5,v5c,v5x 0.11612 0.62543 -0.50930 :VZERY:v0,v0c,v0x -0.68953 0.00000 -0.68953 v5,v5c,v5x -0.68953 0.00000 -0.68953 :VZERX:v0,v0c,v0x 0.05829 0.75502 -0.69673 v5,v5c,v5x 0.05829 0.75502 -0.69673 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4082582 -3.4082582 -3.4012389 -3.4007970 -3.4007970 :EIG00006: -3.3995673 -2.2643088 -2.2642355 -2.2631286 -2.2630274 :EIG00011: -2.2613715 -2.2613715 -2.2612191 -2.2612191 -2.2595581 :EIG00016: -2.2593739 -0.4732468 -0.3733493 0.0393107 0.2289982 :EIG00021: 0.2603537 0.2603537 0.3105732 0.3195248 0.3195248 :EIG00026: 0.3741568 0.4135755 0.4738352 0.4738352 0.4799702 :EIG00031: 0.4859104 0.5308076 0.6329456 0.6329456 0.7196931 :EIG00036: 0.8341468 0.8375110 0.8952069 0.8991167 0.8991167 :EIG00041: 1.1634694 1.1763906 1.1837072 1.3728235 1.3728235 :EIG00046: 1.3789252 1.4149421 1.4445743 1.4445743 1.4838018 :EIG00051: 1.5645693 1.5645693 1.6562115 1.7155445 1.7212825 :EIG00056: 1.7212825 1.7398261 1.7431027 1.7860661 1.8896045 :EIG00061: 1.9474666 1.9474666 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180179 0.261836 2.00000000 :BAN00023: 23 0.238122 0.315954 2.00000000 :BAN00024: 24 0.249233 0.349747 2.00000000 :BAN00025: 25 0.316324 0.380081 2.00000000 :BAN00026: 26 0.338331 0.393848 2.00000000 :BAN00027: 27 0.358145 0.422052 2.00000000 :BAN00028: 28 0.363873 0.473835 1.99877625 :BAN00029: 29 0.422859 0.485886 1.80777555 :BAN00030: 30 0.427010 0.487522 1.66415864 :BAN00031: 31 0.454173 0.527500 0.35488315 :BAN00032: 32 0.456209 0.541285 0.17440641 :BAN00033: 33 0.507730 0.632946 0.00000000 :BAN00034: 34 0.513669 0.632946 0.00000000 :BAN00035: 35 0.717547 0.874575 0.00000000 :BAN00036: 36 0.727088 0.903592 0.00000000 :BAN00037: 37 0.747410 0.943950 0.00000000 Energy to separate low and high energystates: -0.01069 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46605 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3445 6.3574 6.3159 0.0219 2.1109 4.2465 0.0000 1.3834 1.3000 1.2276 2.4050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0550 -0.4240 6.0342 -3.3797 0.0404 -0.4385 0.0041 -0.6978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2896 0.1516 0.3232 0.2695 6.2755 0.3678 0.0180 0.2870 :VZZ001: EFG INSIDE SPHERE 1 = 0.643514 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.340537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0924 1.3387 9.8969 0.0113 0.4638 0.8750 0.0000 1.9801 1.9790 1.9795 3.9583 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0092 -0.3832 0.0068 -0.4335 9.8608 -2.2619 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0832 0.2144 1.3320 0.2237 0.0360 0.3167 0.0110 0.3749 :VZZ002: EFG INSIDE SPHERE 2 = -9.843424 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.340543615 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.305305819 Ry :2S 001: 2S -59.222475953 Ry :2PP001: 2P* -50.925475181 Ry :2P 001: 2P -50.007984179 Ry :3S 001: 3S -5.895116894 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 861.696 0.000 0.000 -861.696 :1S 002: 1S -2322.277166213 Ry :2S 002: 2S -355.332476746 Ry :2PP002: 2P* -332.857721785 Ry :2P 002: 2P -312.682753436 Ry :3S 002: 3S -70.076689491 Ry :3PP002: 3P* -60.838838120 Ry :3P 002: 3P -57.078522183 Ry :3DD002: 3D* -40.790344924 Ry :3D 002: 3D -40.004060979 Ry :4S 002: 4S -11.275305151 Ry :4PP002: 4P* -8.101476593 Ry :4P 002: 4P -7.388002612 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.203059 0.000000 14882.978615 14888.181674 :RTO002: 2 114.910962 0.000000 226135.521178 226250.432140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2281147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3342259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2394563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0491094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3311625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028016 :DIS : CHARGE DISTANCE ( 0.0038858 for atom 1 spin 1) 0.0033437 :BIG check (qbig,qrms,qtot) 0.130D-02 0.240D-02 0.334D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.89843 DISTAN 0.0026317 :CHARG: CLM CHARGE TOTAL 4.81582 DISTAN 0.0009704 :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.113D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.3541 Expected 0.4122 Next 0.6235 All 0.3686 :INFO : Bounds 0.400D+00 0.200D+00 0.160D+00 0.160D+00 :DIRM : MEMORY 7/8 RESCALE 1.126 RED 0.354 PRED 0.412 NEXT 0.623 :INFO : DMIXM and Projections 0.160D+00 0.623D+00 :DIRP : |BROYD|= 0.958D-02 |PRATT|= 0.296D-02 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.208D-01 |PRATT|= 0.969D-02 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2397512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 82.155 0.000 0.000 -82.155 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 -82.155 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 -82.155000000 partial forces --------- :ITE009: 9. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43621E+00 :EFG001: EFG = 0.48778 *10**21 V / m**2 V20 TOT/SRF= 0.42243 0.04755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24389 0.00000 0.00000 -0.24389 0.00000 0.00000 0.00000 -0.24389 0.00000 0.00000 -0.24389 0.00000 0.00000 0.00000 0.48778 0.00000 0.00000 0.48778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13772E+00 :EFG002: EFG = -10.15610 *10**21 V / m**2 V20 TOT/SRF= -8.79544 -0.01567 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.07805 0.00000 0.00000 5.07805 0.00000 0.00000 0.00000 5.07805 0.00000 0.00000 5.07805 0.00000 0.00000 0.00000 -10.15610 0.00000 0.00000 -10.15610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 599.672 0.000 0.000 599.672 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4212298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4212298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3519978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3519978E-03 :DEN : DENSITY INTEGRALS = -12814.438064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46596 0.62449 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22822 -0.46596 -0.76226 v5,v5c,v5x 0.11531 0.62449 -0.50918 :VZERY:v0,v0c,v0x -0.68935 0.00000 -0.68935 v5,v5c,v5x -0.68935 0.00000 -0.68935 :VZERX:v0,v0c,v0x 0.05804 0.75500 -0.69695 v5,v5c,v5x 0.05804 0.75500 -0.69695 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085721 -3.4085721 -3.4022583 -3.4011144 -3.4011144 :EIG00006: -3.4005887 -2.2633547 -2.2632804 -2.2621751 -2.2620740 :EIG00011: -2.2605428 -2.2605428 -2.2603909 -2.2603909 -2.2587721 :EIG00016: -2.2585865 -0.4729609 -0.3729296 0.0391537 0.2289971 :EIG00021: 0.2602775 0.2602775 0.3104873 0.3196714 0.3196714 :EIG00026: 0.3735780 0.4130385 0.4733585 0.4733585 0.4796400 :EIG00031: 0.4857701 0.5306314 0.6328108 0.6328108 0.7199590 :EIG00036: 0.8339023 0.8376646 0.8952695 0.8990117 0.8990117 :EIG00041: 1.1632512 1.1761401 1.1834999 1.3728775 1.3728775 :EIG00046: 1.3787777 1.4148874 1.4445768 1.4445768 1.4840758 :EIG00051: 1.5644772 1.5644772 1.6560994 1.7154702 1.7212746 :EIG00056: 1.7212746 1.7399590 1.7430457 1.7862031 1.8895300 :EIG00061: 1.9472657 1.9472657 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180281 0.261764 2.00000000 :BAN00023: 23 0.238038 0.315862 2.00000000 :BAN00024: 24 0.249074 0.349889 2.00000000 :BAN00025: 25 0.316229 0.379872 2.00000000 :BAN00026: 26 0.338025 0.393594 2.00000000 :BAN00027: 27 0.357868 0.421524 2.00000000 :BAN00028: 28 0.363585 0.473359 1.99877946 :BAN00029: 29 0.422423 0.485746 1.80939154 :BAN00030: 30 0.426736 0.487151 1.66096837 :BAN00031: 31 0.453664 0.527170 0.35629067 :BAN00032: 32 0.455658 0.541051 0.17456996 :BAN00033: 33 0.507247 0.632811 0.00000000 :BAN00034: 34 0.513147 0.632811 0.00000000 :BAN00035: 35 0.717439 0.874343 0.00000000 :BAN00036: 36 0.726876 0.903703 0.00000000 :BAN00037: 37 0.747224 0.943918 0.00000000 Energy to separate low and high energystates: -0.01085 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46572 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3445 6.3571 6.3197 0.0219 2.1109 4.2463 0.0000 1.3855 1.2967 1.2268 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0549 -0.4236 6.0341 -3.3802 0.0404 -0.4382 0.0041 -0.6980 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2897 0.1515 0.3231 0.2695 6.2795 0.3675 0.0179 0.2868 :VZZ001: EFG INSIDE SPHERE 1 = 0.343447 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0921 1.3373 9.8966 0.0113 0.4635 0.8738 0.0000 1.9801 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4336 9.8607 -2.2610 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2143 1.3306 0.2237 0.0359 0.3167 0.0110 0.3746 :VZZ002: EFG INSIDE SPHERE 2 = -9.935023 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.332170100 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.307541802 Ry :2S 001: 2S -59.223892817 Ry :2PP001: 2P* -50.927002535 Ry :2P 001: 2P -50.009501534 Ry :3S 001: 3S -5.895693571 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 728.082 0.000 0.000 -728.082 :1S 002: 1S -2322.276262899 Ry :2S 002: 2S -355.331533753 Ry :2PP002: 2P* -332.856788581 Ry :2P 002: 2P -312.681817417 Ry :3S 002: 3S -70.075655524 Ry :3PP002: 3P* -60.837807863 Ry :3P 002: 3P -57.077488957 Ry :3DD002: 3D* -40.789322601 Ry :3D 002: 3D -40.003037499 Ry :4S 002: 4S -11.274330376 Ry :4PP002: 4P* -8.100520217 Ry :4P 002: 4P -7.387059504 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.203185 0.000000 14883.001381 14888.204566 :RTO002: 2 114.859612 0.000000 226135.516032 226250.375644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2249378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2397512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012527 :DIS : CHARGE DISTANCE ( 0.0028154 for atom 1 spin 1) 0.0020340 :BIG check (qbig,qrms,qtot) 0.938D-03 0.154D-02 0.203D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.90301 DISTAN 0.0012998 :CHARG: CLM CHARGE TOTAL 4.81581 DISTAN 0.0005211 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.118D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.5159 Expected 0.6235 Next 0.2667 All 0.5328 :INFO : Bounds 0.301D+00 0.200D+00 0.375D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.182 RED 0.516 PRED 0.623 NEXT 0.267 :INFO : DMIXM and Projections 0.200D+00 0.267D+00 :DIRP : |BROYD|= 0.979D-02 |PRATT|= 0.191D-02 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.205D-01 |PRATT|= 0.647D-02 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2402745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3325063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 128.410 0.000 0.000 -128.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -128.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -128.410000000 partial forces --------- :ITE010: 10. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43591E+00 :EFG001: EFG = 0.47805 *10**21 V / m**2 V20 TOT/SRF= 0.41401 0.04671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23903 0.00000 0.00000 -0.23903 0.00000 0.00000 0.00000 -0.23903 0.00000 0.00000 -0.23903 0.00000 0.00000 0.00000 0.47805 0.00000 0.00000 0.47805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13760E+00 :EFG002: EFG = -9.99503 *10**21 V / m**2 V20 TOT/SRF= -8.65595 -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 4.99752 0.00000 0.00000 4.99752 0.00000 0.00000 0.00000 4.99752 0.00000 0.00000 4.99752 0.00000 0.00000 0.00000 -9.99503 0.00000 0.00000 -9.99503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 484.769 0.000 0.000 484.769 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3495414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3495414E-03 :DEN : DENSITY INTEGRALS = -12814.391007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46617 0.62418 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22757 -0.46617 -0.76140 v5,v5c,v5x 0.11502 0.62418 -0.50917 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05771 0.75487 -0.69716 v5,v5c,v5x 0.05771 0.75487 -0.69716 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -2.490 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4086067 -3.4086067 -3.4022472 -3.4011475 -3.4011475 :EIG00006: -3.4005774 -2.2631633 -2.2630885 -2.2619866 -2.2618855 :EIG00011: -2.2604874 -2.2604874 -2.2603361 -2.2603361 -2.2587623 :EIG00016: -2.2585758 -0.4729105 -0.3728147 0.0389182 0.2288348 :EIG00021: 0.2603108 0.2603108 0.3103701 0.3197204 0.3197204 :EIG00026: 0.3735349 0.4130679 0.4733377 0.4733377 0.4793928 :EIG00031: 0.4857060 0.5305751 0.6328724 0.6328724 0.7200095 :EIG00036: 0.8339189 0.8377338 0.8953607 0.8987909 0.8987909 :EIG00041: 1.1631427 1.1759765 1.1834444 1.3728349 1.3728349 :EIG00046: 1.3786255 1.4148777 1.4445911 1.4445911 1.4841225 :EIG00051: 1.5643445 1.5643445 1.6561079 1.7154986 1.7212465 :EIG00056: 1.7212465 1.7399382 1.7429567 1.7861457 1.8893522 :EIG00061: 1.9471523 1.9471523 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180348 0.261794 2.00000000 :BAN00023: 23 0.237994 0.315747 2.00000000 :BAN00024: 24 0.248925 0.349949 2.00000000 :BAN00025: 25 0.316115 0.379790 2.00000000 :BAN00026: 26 0.337932 0.393500 2.00000000 :BAN00027: 27 0.357777 0.421539 2.00000000 :BAN00028: 28 0.363501 0.473338 1.99878075 :BAN00029: 29 0.422372 0.485681 1.80928790 :BAN00030: 30 0.426669 0.487138 1.66133023 :BAN00031: 31 0.453647 0.527125 0.35596590 :BAN00032: 32 0.455646 0.540941 0.17463523 :BAN00033: 33 0.507227 0.632872 0.00000000 :BAN00034: 34 0.513120 0.632872 0.00000000 :BAN00035: 35 0.717365 0.874209 0.00000000 :BAN00036: 36 0.726868 0.903761 0.00000000 :BAN00037: 37 0.747111 0.943807 0.00000000 Energy to separate low and high energystates: -0.01108 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46567 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3448 6.3574 6.3197 0.0219 2.1109 4.2465 0.0000 1.3855 1.2971 1.2268 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: 0.0549 -0.4236 6.0341 -3.3803 0.0404 -0.4381 0.0041 -0.6981 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2898 0.1515 0.3232 0.2694 6.2792 0.3674 0.0179 0.2869 :VZZ001: EFG INSIDE SPHERE 1 = 0.362721 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338121 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0920 1.3369 9.8966 0.0113 0.4635 0.8734 0.0000 1.9801 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4339 9.8607 -2.2609 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3304 0.2237 0.0359 0.3167 0.0110 0.3745 :VZZ002: EFG INSIDE SPHERE 2 = -10.020771 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.331309856 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.308989482 Ry :2S 001: 2S -59.224401917 Ry :2PP001: 2P* -50.927632036 Ry :2P 001: 2P -50.010120286 Ry :3S 001: 3S -5.895695400 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 643.658 0.000 0.000 -643.658 :1S 002: 1S -2322.277289452 Ry :2S 002: 2S -355.332370293 Ry :2PP002: 2P* -332.857667681 Ry :2P 002: 2P -312.682683939 Ry :3S 002: 3S -70.076061580 Ry :3PP002: 3P* -60.838232426 Ry :3P 002: 3P -57.077894275 Ry :3DD002: 3D* -40.789783977 Ry :3D 002: 3D -40.003492209 Ry :4S 002: 4S -11.274281737 Ry :4PP002: 4P* -8.100460049 Ry :4P 002: 4P -7.386988043 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204963 0.000000 14883.016898 14888.221861 :RTO002: 2 114.843365 0.000000 226135.565932 226250.409297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2255248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3318092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2402745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3325063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007783 :DIS : CHARGE DISTANCE ( 0.0009475 for atom 1 spin 1) 0.0008629 :BIG check (qbig,qrms,qtot) 0.316D-03 0.613D-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 8.90468 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 4.81579 DISTAN 0.0001883 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.127D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.2723 Expected 0.2667 Next 0.4667 All 0.3455 :INFO : Bounds 0.400D+00 0.200D+00 0.214D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.269 RED 0.272 PRED 0.267 NEXT 0.467 :INFO : DMIXM and Projections 0.200D+00 0.467D+00 :DIRP : |BROYD|= 0.589D-03 |PRATT|= 0.273D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.438D-02 |PRATT|= 0.225D-02 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2404620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3323653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796316 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.889 0.000 0.000 -158.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -158.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -158.889000000 partial forces --------- :ITE011: 11. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43590E+00 :EFG001: EFG = 0.45091 *10**21 V / m**2 V20 TOT/SRF= 0.39050 0.04665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22545 0.00000 0.00000 -0.22545 0.00000 0.00000 0.00000 -0.22545 0.00000 0.00000 -0.22545 0.00000 0.00000 0.00000 0.45091 0.00000 0.00000 0.45091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13764E+00 :EFG002: EFG = -9.98244 *10**21 V / m**2 V20 TOT/SRF= -8.64505 -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 4.99122 0.00000 0.00000 4.99122 0.00000 0.00000 0.00000 4.99122 0.00000 0.00000 4.99122 0.00000 0.00000 0.00000 -9.98244 0.00000 0.00000 -9.98244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 480.736 0.000 0.000 480.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3487024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3487024E-03 :DEN : DENSITY INTEGRALS = -12814.358100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46620 0.62419 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22769 -0.46620 -0.76149 v5,v5c,v5x 0.11501 0.62419 -0.50918 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05771 0.75487 -0.69717 v5,v5c,v5x 0.05771 0.75487 -0.69717 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4086575 -3.4086575 -3.4022229 -3.4011986 -3.4011986 :EIG00006: -3.4005531 -2.2632950 -2.2632201 -2.2621180 -2.2620169 :EIG00011: -2.2606337 -2.2606337 -2.2604825 -2.2604825 -2.2589129 :EIG00016: -2.2587264 -0.4729455 -0.3728569 0.0388911 0.2287927 :EIG00021: 0.2603004 0.2603004 0.3103308 0.3196977 0.3196977 :EIG00026: 0.3735441 0.4130826 0.4733364 0.4733364 0.4793591 :EIG00031: 0.4856557 0.5305247 0.6328533 0.6328533 0.7199957 :EIG00036: 0.8339265 0.8377126 0.8953659 0.8987702 0.8987702 :EIG00041: 1.1631288 1.1759713 1.1834517 1.3728333 1.3728333 :EIG00046: 1.3785984 1.4148621 1.4445793 1.4445793 1.4841055 :EIG00051: 1.5643130 1.5643130 1.6561267 1.7154987 1.7212386 :EIG00056: 1.7212386 1.7399226 1.7429254 1.7861336 1.8893291 :EIG00061: 1.9471536 1.9471536 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180335 0.261783 2.00000000 :BAN00023: 23 0.237975 0.315709 2.00000000 :BAN00024: 24 0.248892 0.349927 2.00000000 :BAN00025: 25 0.316077 0.379763 2.00000000 :BAN00026: 26 0.337918 0.393485 2.00000000 :BAN00027: 27 0.357761 0.421548 2.00000000 :BAN00028: 28 0.363502 0.473336 1.99878041 :BAN00029: 29 0.422364 0.485631 1.80908755 :BAN00030: 30 0.426642 0.487134 1.66177017 :BAN00031: 31 0.453644 0.527108 0.35576469 :BAN00032: 32 0.455646 0.540911 0.17459718 :BAN00033: 33 0.507221 0.632853 0.00000000 :BAN00034: 34 0.513114 0.632853 0.00000000 :BAN00035: 35 0.717354 0.874191 0.00000000 :BAN00036: 36 0.726868 0.903756 0.00000000 :BAN00037: 37 0.747093 0.943789 0.00000000 Energy to separate low and high energystates: -0.01111 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46565 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3447 6.3574 6.3196 0.0219 2.1109 4.2465 0.0000 1.3853 1.2975 1.2271 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: 0.0549 -0.4236 6.0341 -3.3803 0.0404 -0.4382 0.0041 -0.6981 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2897 0.1514 0.3232 0.2694 6.2793 0.3674 0.0179 0.2868 :VZZ001: EFG INSIDE SPHERE 1 = 0.397133 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0920 1.3371 9.8966 0.0113 0.4635 0.8735 0.0000 1.9801 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4339 9.8607 -2.2610 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3305 0.2236 0.0359 0.3167 0.0110 0.3744 :VZZ002: EFG INSIDE SPHERE 2 = -10.030162 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.335054548 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.309484314 Ry :2S 001: 2S -59.224676138 Ry :2PP001: 2P* -50.927937465 Ry :2P 001: 2P -50.010422913 Ry :3S 001: 3S -5.895723706 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 641.240 0.000 0.000 -641.240 :1S 002: 1S -2322.277725212 Ry :2S 002: 2S -355.332770568 Ry :2PP002: 2P* -332.858075890 Ry :2P 002: 2P -312.683089787 Ry :3S 002: 3S -70.076373008 Ry :3PP002: 3P* -60.838547794 Ry :3P 002: 3P -57.078205176 Ry :3DD002: 3D* -40.790107231 Ry :3D 002: 3D -40.003813977 Ry :4S 002: 4S -11.274455930 Ry :4PP002: 4P* -8.100627775 Ry :4P 002: 4P -7.387150281 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204725 0.000000 14883.022628 14888.227353 :RTO002: 2 114.847309 0.000000 226135.579493 226250.426802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2253846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3319422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2404620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3323653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005198 :DIS : CHARGE DISTANCE ( 0.0006711 for atom 1 spin 1) 0.0005954 :BIG check (qbig,qrms,qtot) 0.224D-03 0.424D-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 8.90297 DISTAN 0.0001120 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 0.0001279 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.137D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.6641 Expected 0.4667 Next 0.2232 All 0.6784 :INFO : Bounds 0.295D+00 0.200D+00 0.448D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.373 RED 0.664 PRED 0.467 NEXT 0.223 :INFO : DMIXM and Projections 0.200D+00 0.223D+00 :DIRP : |BROYD|= 0.543D-03 |PRATT|= 0.191D-03 ANGLE= 9.3 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.153D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2405141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3321927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.504 0.000 0.000 -160.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -160.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -160.504000000 partial forces --------- :ITE012: 12. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43589E+00 :EFG001: EFG = 0.45166 *10**21 V / m**2 V20 TOT/SRF= 0.39115 0.04681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22583 0.00000 0.00000 -0.22583 0.00000 0.00000 0.00000 -0.22583 0.00000 0.00000 -0.22583 0.00000 0.00000 0.00000 0.45166 0.00000 0.00000 0.45166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13771E+00 :EFG002: EFG = -10.00292 *10**21 V / m**2 V20 TOT/SRF= -8.66278 -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 5.00146 0.00000 0.00000 5.00146 0.00000 0.00000 0.00000 5.00146 0.00000 0.00000 5.00146 0.00000 0.00000 0.00000 -10.00292 0.00000 0.00000 -10.00292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 500.562 0.000 0.000 500.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3481742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3481742E-03 :DEN : DENSITY INTEGRALS = -12814.357852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46611 0.62427 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22768 -0.46611 -0.76157 v5,v5c,v5x 0.11508 0.62427 -0.50920 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05769 0.75487 -0.69718 v5,v5c,v5x 0.05769 0.75487 -0.69718 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085468 -3.4085468 -3.4021459 -3.4010874 -3.4010874 :EIG00006: -3.4004759 -2.2633821 -2.2633074 -2.2622043 -2.2621032 :EIG00011: -2.2607099 -2.2607099 -2.2605587 -2.2605587 -2.2589852 :EIG00016: -2.2587988 -0.4729927 -0.3729221 0.0389103 0.2288376 :EIG00021: 0.2603054 0.2603054 0.3104164 0.3196686 0.3196686 :EIG00026: 0.3735973 0.4131258 0.4733977 0.4733977 0.4793929 :EIG00031: 0.4857582 0.5306326 0.6328616 0.6328616 0.7199688 :EIG00036: 0.8339393 0.8377178 0.8953248 0.8987915 0.8987915 :EIG00041: 1.1631432 1.1760046 1.1834748 1.3728237 1.3728237 :EIG00046: 1.3786158 1.4148526 1.4445711 1.4445711 1.4840526 :EIG00051: 1.5643157 1.5643157 1.6561468 1.7154897 1.7212256 :EIG00056: 1.7212256 1.7399011 1.7429309 1.7861222 1.8893313 :EIG00061: 1.9471810 1.9471810 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180303 0.261789 2.00000000 :BAN00023: 23 0.237981 0.315793 2.00000000 :BAN00024: 24 0.248902 0.349902 2.00000000 :BAN00025: 25 0.316161 0.379842 2.00000000 :BAN00026: 26 0.337988 0.393522 2.00000000 :BAN00027: 27 0.357822 0.421598 2.00000000 :BAN00028: 28 0.363544 0.473398 1.99878113 :BAN00029: 29 0.422437 0.485734 1.80915714 :BAN00030: 30 0.426726 0.487182 1.66140933 :BAN00031: 31 0.453713 0.527154 0.35597418 :BAN00032: 32 0.455719 0.540958 0.17467822 :BAN00033: 33 0.507285 0.632862 0.00000000 :BAN00034: 34 0.513187 0.632862 0.00000000 :BAN00035: 35 0.717368 0.874213 0.00000000 :BAN00036: 36 0.726893 0.903730 0.00000000 :BAN00037: 37 0.747135 0.943797 0.00000000 Energy to separate low and high energystates: -0.01109 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46573 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3447 6.3574 6.3189 0.0219 2.1109 4.2465 0.0000 1.3852 1.2971 1.2268 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: 0.0549 -0.4237 6.0341 -3.3802 0.0404 -0.4382 0.0041 -0.6981 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2897 0.1514 0.3232 0.2694 6.2784 0.3675 0.0179 0.2869 :VZZ001: EFG INSIDE SPHERE 1 = 0.381364 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0920 1.3373 9.8967 0.0113 0.4636 0.8738 0.0000 1.9801 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3829 0.0066 -0.4339 9.8607 -2.2611 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3308 0.2236 0.0359 0.3167 0.0110 0.3745 :VZZ002: EFG INSIDE SPHERE 2 = -10.016838 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -80.334923694 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.309444401 Ry :2S 001: 2S -59.224604464 Ry :2PP001: 2P* -50.927870989 Ry :2P 001: 2P -50.010355975 Ry :3S 001: 3S -5.895620456 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 656.792 0.000 0.000 -656.792 :1S 002: 1S -2322.277670020 Ry :2S 002: 2S -355.332749848 Ry :2PP002: 2P* -332.858047506 Ry :2P 002: 2P -312.683063646 Ry :3S 002: 3S -70.076416574 Ry :3PP002: 3P* -60.838588756 Ry :3P 002: 3P -57.078248343 Ry :3DD002: 3D* -40.790143193 Ry :3D 002: 3D -40.003850791 Ry :4S 002: 4S -11.274533138 Ry :4PP002: 4P* -8.100705735 Ry :4P 002: 4P -7.387229066 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204523 0.000000 14883.022881 14888.227404 :RTO002: 2 114.852313 0.000000 226135.573249 226250.425563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2261787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2405141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3321927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000751 :DIS : CHARGE DISTANCE ( 0.0001857 for atom 1 spin 1) 0.0001304 :BIG check (qbig,qrms,qtot) 0.619D-04 0.100D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.90179 DISTAN 0.0000289 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 0.0000401 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.2875 Expected 0.2232 Next 0.2830 All 0.3130 :INFO : Bounds 0.400D+00 0.200D+00 0.353D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.500 RED 0.288 PRED 0.223 NEXT 0.283 :INFO : DMIXM and Projections 0.200D+00 0.283D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.540D-04 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.823D-03 |PRATT|= 0.479D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2405463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3321897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796315 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.230 0.000 0.000 -156.230 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 -156.230 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 -156.230000000 partial forces --------- :ITE013: 13. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43589E+00 :EFG001: EFG = 0.44637 *10**21 V / m**2 V20 TOT/SRF= 0.38657 0.04682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22319 0.00000 0.00000 -0.22319 0.00000 0.00000 0.00000 -0.22319 0.00000 0.00000 -0.22319 0.00000 0.00000 0.00000 0.44637 0.00000 0.00000 0.44637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13770E+00 :EFG002: EFG = -10.00195 *10**21 V / m**2 V20 TOT/SRF= -8.66194 -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 5.00098 0.00000 0.00000 5.00098 0.00000 0.00000 0.00000 5.00098 0.00000 0.00000 5.00098 0.00000 0.00000 0.00000 -10.00195 0.00000 0.00000 -10.00195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 499.584 0.000 0.000 499.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3479261E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3479261E-03 :DEN : DENSITY INTEGRALS = -12814.357501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46611 0.62426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22771 -0.46611 -0.76159 v5,v5c,v5x 0.11507 0.62426 -0.50919 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05769 0.75487 -0.69718 v5,v5c,v5x 0.05769 0.75487 -0.69718 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085656 -3.4085656 -3.4021522 -3.4011064 -3.4011064 :EIG00006: -3.4004822 -2.2633712 -2.2632964 -2.2621932 -2.2620920 :EIG00011: -2.2607005 -2.2607005 -2.2605492 -2.2605492 -2.2589761 :EIG00016: -2.2587897 -0.4729903 -0.3729190 0.0389097 0.2288313 :EIG00021: 0.2603035 0.2603035 0.3104047 0.3196690 0.3196690 :EIG00026: 0.3735930 0.4131215 0.4733912 0.4733912 0.4793895 :EIG00031: 0.4857416 0.5306153 0.6328586 0.6328586 0.7199739 :EIG00036: 0.8339391 0.8377166 0.8953266 0.8987907 0.8987907 :EIG00041: 1.1631414 1.1760039 1.1834764 1.3728261 1.3728261 :EIG00046: 1.3786184 1.4148508 1.4445721 1.4445721 1.4840546 :EIG00051: 1.5643136 1.5643136 1.6561536 1.7154914 1.7212263 :EIG00056: 1.7212263 1.7399028 1.7429268 1.7861273 1.8893314 :EIG00061: 1.9471815 1.9471815 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.180305 0.261787 2.00000000 :BAN00023: 23 0.237980 0.315782 2.00000000 :BAN00024: 24 0.248900 0.349902 2.00000000 :BAN00025: 25 0.316150 0.379831 2.00000000 :BAN00026: 26 0.337980 0.393517 2.00000000 :BAN00027: 27 0.357815 0.421593 2.00000000 :BAN00028: 28 0.363541 0.473391 1.99878098 :BAN00029: 29 0.422428 0.485717 1.80912574 :BAN00030: 30 0.426714 0.487177 1.66149833 :BAN00031: 31 0.453706 0.527148 0.35593138 :BAN00032: 32 0.455711 0.540951 0.17466357 :BAN00033: 33 0.507278 0.632859 0.00000000 :BAN00034: 34 0.513178 0.632859 0.00000000 :BAN00035: 35 0.717368 0.874212 0.00000000 :BAN00036: 36 0.726893 0.903733 0.00000000 :BAN00037: 37 0.747131 0.943797 0.00000000 Energy to separate low and high energystates: -0.01109 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46572 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3446 6.3574 6.3190 0.0219 2.1109 4.2465 0.0000 1.3852 1.2972 1.2269 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0549 -0.4237 6.0341 -3.3802 0.0404 -0.4382 0.0041 -0.6981 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2897 0.1514 0.3232 0.2694 6.2786 0.3675 0.0179 0.2869 :VZZ001: EFG INSIDE SPHERE 1 = 0.386950 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0920 1.3373 9.8967 0.0113 0.4636 0.8738 0.0000 1.9801 1.9790 1.9795 3.9581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4339 9.8607 -2.2611 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3308 0.2236 0.0359 0.3167 0.0110 0.3745 :VZZ002: EFG INSIDE SPHERE 2 = -10.018545 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.334997073 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.309534856 Ry :2S 001: 2S -59.224667012 Ry :2PP001: 2P* -50.927937868 Ry :2P 001: 2P -50.010422462 Ry :3S 001: 3S -5.895636328 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 656.268 0.000 0.000 -656.268 :1S 002: 1S -2322.277642708 Ry :2S 002: 2S -355.332727634 Ry :2PP002: 2P* -332.858024208 Ry :2P 002: 2P -312.683040667 Ry :3S 002: 3S -70.076402159 Ry :3PP002: 3P* -60.838574039 Ry :3P 002: 3P -57.078233837 Ry :3DD002: 3D* -40.790127939 Ry :3D 002: 3D -40.003835629 Ry :4S 002: 4S -11.274521204 Ry :4PP002: 4P* -8.100694152 Ry :4P 002: 4P -7.387217754 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204481 0.000000 14883.023849 14888.228330 :RTO002: 2 114.851783 0.000000 226135.572367 226250.424151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2260814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2405463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3321897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000422 :DIS : CHARGE DISTANCE ( 0.0000813 for atom 1 spin 1) 0.0000618 :BIG check (qbig,qrms,qtot) 0.271D-04 0.458D-04 0.618D-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 8.90133 DISTAN 0.0000122 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 0.0000158 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.173D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4077 Expected 0.2830 Next 0.3380 All 0.3933 :INFO : Bounds 0.400D+00 0.200D+00 0.296D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.734 RED 0.408 PRED 0.283 NEXT 0.338 :INFO : DMIXM and Projections 0.200D+00 0.338D+00 :DIRP : |BROYD|= 0.687D-04 |PRATT|= 0.264D-04 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.282D-03 |PRATT|= 0.189D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2405568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796316 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.684 0.000 0.000 -156.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -156.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -156.684000000 partial forces --------- :ITE014: 14. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43590E+00 :EFG001: EFG = 0.44434 *10**21 V / m**2 V20 TOT/SRF= 0.38481 0.04682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22217 0.00000 0.00000 -0.22217 0.00000 0.00000 0.00000 -0.22217 0.00000 0.00000 -0.22217 0.00000 0.00000 0.00000 0.44434 0.00000 0.00000 0.44434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13770E+00 :EFG002: EFG = -10.00255 *10**21 V / m**2 V20 TOT/SRF= -8.66246 -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 5.00128 0.00000 0.00000 5.00128 0.00000 0.00000 0.00000 5.00128 0.00000 0.00000 5.00128 0.00000 0.00000 0.00000 -10.00255 0.00000 0.00000 -10.00255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 498.936 0.000 0.000 498.936 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478315E-03 :DEN : DENSITY INTEGRALS = -12814.360144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46612 0.62426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22772 -0.46612 -0.76160 v5,v5c,v5x 0.11506 0.62426 -0.50919 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05769 0.75487 -0.69718 v5,v5c,v5x 0.05769 0.75487 -0.69718 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085727 -3.4085727 -3.4021535 -3.4011136 -3.4011136 :EIG00006: -3.4004835 -2.2633521 -2.2632773 -2.2621741 -2.2620729 :EIG00011: -2.2606812 -2.2606812 -2.2605300 -2.2605300 -2.2589567 :EIG00016: -2.2587703 -0.4729845 -0.3729118 0.0389113 0.2288305 :EIG00021: 0.2603049 0.2603049 0.3103999 0.3196725 0.3196725 :EIG00026: 0.3735919 0.4131204 0.4733892 0.4733892 0.4793900 :EIG00031: 0.4857349 0.5306083 0.6328601 0.6328601 0.7199794 :EIG00036: 0.8339396 0.8377187 0.8953288 0.8987912 0.8987912 :EIG00041: 1.1631422 1.1760037 1.1834773 1.3728283 1.3728283 :EIG00046: 1.3786226 1.4148513 1.4445743 1.4445743 1.4840584 :EIG00051: 1.5643154 1.5643154 1.6561572 1.7154934 1.7212280 :EIG00056: 1.7212280 1.7399061 1.7429271 1.7861327 1.8893336 :EIG00061: 1.9471819 1.9471819 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.174705 0.262510 2.00000000 :BAN00023: 23 0.234854 0.315622 2.00000000 :BAN00024: 24 0.243090 0.350759 2.00000000 :BAN00025: 25 0.313910 0.391944 2.00000000 :BAN00026: 26 0.335363 0.395108 2.00000000 :BAN00027: 27 0.359697 0.419982 2.00000000 :BAN00028: 28 0.360705 0.473389 1.99944439 :BAN00029: 29 0.422762 0.485710 1.79745265 :BAN00030: 30 0.422762 0.487998 1.65083854 :BAN00031: 31 0.453989 0.536169 0.35758490 :BAN00032: 32 0.455307 0.541980 0.19467952 :BAN00033: 33 0.507315 0.632860 0.00000000 :BAN00034: 34 0.512073 0.632860 0.00000000 :BAN00035: 35 0.715070 0.894763 0.00000000 :BAN00036: 36 0.718574 0.907216 0.00000000 :BAN00037: 37 0.745773 0.956053 0.00000000 Energy to separate low and high energystates: -0.01109 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46559 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3446 6.3574 6.3182 0.0219 2.1108 4.2464 0.0000 1.3848 1.2947 1.2260 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0550 -0.4236 6.0341 -3.3802 0.0405 -0.4382 0.0040 -0.6980 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2898 0.1514 0.3232 0.2694 6.2777 0.3674 0.0178 0.2867 :VZZ001: EFG INSIDE SPHERE 1 = 0.249675 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0919 1.3376 9.8967 0.0112 0.4637 0.8738 0.0000 1.9800 1.9791 1.9796 3.9582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4338 9.8607 -2.2611 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3309 0.2237 0.0359 0.3169 0.0112 0.3746 :VZZ002: EFG INSIDE SPHERE 2 = -10.034568 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.334651688 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.309532130 Ry :2S 001: 2S -59.224672479 Ry :2PP001: 2P* -50.927942417 Ry :2P 001: 2P -50.010427091 Ry :3S 001: 3S -5.895641851 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 655.870 0.000 0.000 -655.870 :1S 002: 1S -2322.277596729 Ry :2S 002: 2S -355.332686212 Ry :2PP002: 2P* -332.857981795 Ry :2P 002: 2P -312.682998547 Ry :3S 002: 3S -70.076369854 Ry :3PP002: 3P* -60.838541347 Ry :3P 002: 3P -57.078201520 Ry :3DD002: 3D* -40.790094506 Ry :3D 002: 3D -40.003802330 Ry :4S 002: 4S -11.274498650 Ry :4PP002: 4P* -8.100672223 Ry :4P 002: 4P -7.387196332 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204678 0.000000 14883.023763 14888.228441 :RTO002: 2 114.851174 0.000000 226135.571085 226250.422258 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2273044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3324209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2405568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002110 :DIS : CHARGE DISTANCE ( 0.0006792 for atom 1 spin 1) 0.0004451 :BIG check (qbig,qrms,qtot) 0.226D-03 0.356D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.90119 DISTAN 0.0000915 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 0.0001942 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.209D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 10.1913 Expected 0.3380 Next 0.0337 All 12.2024 :INFO : Bounds 0.100D+00 0.200D+00 0.297D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.093 RED 10.191 PRED 0.338 NEXT 0.034 :INFO : DMIXM and Projections 0.100D+00 0.337D-01 :DIRP : |BROYD|= 0.430D-04 |PRATT|= 0.119D-03 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.116D-02 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2405469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.934 0.000 0.000 -156.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -156.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -156.934000000 partial forces --------- :ITE015: 15. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43590E+00 :EFG001: EFG = 0.44662 *10**21 V / m**2 V20 TOT/SRF= 0.38679 0.04682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22331 0.00000 0.00000 -0.22331 0.00000 0.00000 0.00000 -0.22331 0.00000 0.00000 -0.22331 0.00000 0.00000 0.00000 0.44662 0.00000 0.00000 0.44662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13770E+00 :EFG002: EFG = -10.00170 *10**21 V / m**2 V20 TOT/SRF= -8.66172 -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 5.00085 0.00000 0.00000 5.00085 0.00000 0.00000 0.00000 5.00085 0.00000 0.00000 5.00085 0.00000 0.00000 0.00000 -10.00170 0.00000 0.00000 -10.00170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 498.793 0.000 0.000 498.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478805E-03 :DEN : DENSITY INTEGRALS = -12814.359540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46611 0.62426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22771 -0.46611 -0.76160 v5,v5c,v5x 0.11506 0.62426 -0.50919 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05769 0.75487 -0.69718 v5,v5c,v5x 0.05769 0.75487 -0.69718 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085686 -3.4085686 -3.4021568 -3.4011094 -3.4011094 :EIG00006: -3.4004869 -2.2633563 -2.2632815 -2.2621783 -2.2620771 :EIG00011: -2.2606857 -2.2606857 -2.2605344 -2.2605344 -2.2589613 :EIG00016: -2.2587749 -0.4729860 -0.3729135 0.0389108 0.2288324 :EIG00021: 0.2603043 0.2603043 0.3104037 0.3196716 0.3196716 :EIG00026: 0.3735905 0.4131190 0.4733889 0.4733889 0.4793895 :EIG00031: 0.4857396 0.5306130 0.6328592 0.6328592 0.7199779 :EIG00036: 0.8339385 0.8377187 0.8953278 0.8987915 0.8987915 :EIG00041: 1.1631415 1.1760034 1.1834763 1.3728277 1.3728277 :EIG00046: 1.3786206 1.4148511 1.4445735 1.4445735 1.4840578 :EIG00051: 1.5643149 1.5643149 1.6561548 1.7154921 1.7212274 :EIG00056: 1.7212274 1.7399054 1.7429275 1.7861310 1.8893330 :EIG00061: 1.9471813 1.9471813 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.174704 0.262509 2.00000000 :BAN00023: 23 0.234854 0.315626 2.00000000 :BAN00024: 24 0.243089 0.350758 2.00000000 :BAN00025: 25 0.313909 0.391946 2.00000000 :BAN00026: 26 0.335364 0.395108 2.00000000 :BAN00027: 27 0.359697 0.419982 2.00000000 :BAN00028: 28 0.360705 0.473389 1.99944458 :BAN00029: 29 0.422763 0.485715 1.79746930 :BAN00030: 30 0.422763 0.487998 1.65079477 :BAN00031: 31 0.453989 0.536169 0.35760871 :BAN00032: 32 0.455307 0.541980 0.19468263 :BAN00033: 33 0.507315 0.632859 0.00000000 :BAN00034: 34 0.512073 0.632859 0.00000000 :BAN00035: 35 0.715069 0.894762 0.00000000 :BAN00036: 36 0.718573 0.907216 0.00000000 :BAN00037: 37 0.745774 0.956053 0.00000000 Energy to separate low and high energystates: -0.01109 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46560 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3446 6.3574 6.3182 0.0219 2.1108 4.2464 0.0000 1.3848 1.2946 1.2260 2.4127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0550 -0.4236 6.0341 -3.3802 0.0405 -0.4382 0.0040 -0.6981 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2898 0.1514 0.3232 0.2694 6.2777 0.3674 0.0178 0.2867 :VZZ001: EFG INSIDE SPHERE 1 = 0.246379 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.338740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0919 1.3376 9.8967 0.0112 0.4637 0.8738 0.0000 1.9800 1.9791 1.9796 3.9582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0091 -0.3828 0.0066 -0.4338 9.8607 -2.2611 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0829 0.2140 1.3309 0.2237 0.0359 0.3169 0.0112 0.3746 :VZZ002: EFG INSIDE SPHERE 2 = -10.034362 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.334718767 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.309536456 Ry :2S 001: 2S -59.224671952 Ry :2PP001: 2P* -50.927942452 Ry :2P 001: 2P -50.010427076 Ry :3S 001: 3S -5.895640145 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 655.715 0.000 0.000 -655.715 :1S 002: 1S -2322.277607583 Ry :2S 002: 2S -355.332695682 Ry :2PP002: 2P* -332.857991568 Ry :2P 002: 2P -312.683008231 Ry :3S 002: 3S -70.076376706 Ry :3PP002: 3P* -60.838548308 Ry :3P 002: 3P -57.078208386 Ry :3DD002: 3D* -40.790101677 Ry :3D 002: 3D -40.003809465 Ry :4S 002: 4S -11.274503674 Ry :4PP002: 4P* -8.100677129 Ry :4P 002: 4P -7.387201141 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204674 0.000000 14883.023839 14888.228513 :RTO002: 2 114.851352 0.000000 226135.571395 226250.422747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2273182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.3324292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98544 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2405469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002163 :DIS : CHARGE DISTANCE ( 0.0006952 for atom 1 spin 1) 0.0004558 :BIG check (qbig,qrms,qtot) 0.232D-03 0.364D-03 0.456D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.90128 DISTAN 0.0000922 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 0.0001997 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.264D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0183 Expected 0.0337 Next 0.0178 All 1.0281 :INFO : Bounds 0.973D-01 0.200D+00 0.560D+01 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 2.641 RED 1.018 PRED 0.034 NEXT 0.018 :INFO : DMIXM and Projections 0.973D-01 0.178D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.147D-03 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.388D-03 |PRATT|= 0.116D-02 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2405801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.3322024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.796311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.922 0.000 0.000 -156.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -156.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -156.922000000 partial forces --------- :ITE016: 16. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43590E+00 :EFG001: EFG = 0.44229 *10**21 V / m**2 V20 TOT/SRF= 0.38303 0.04681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22114 0.00000 0.00000 -0.22114 0.00000 0.00000 0.00000 -0.22114 0.00000 0.00000 -0.22114 0.00000 0.00000 0.00000 0.44229 0.00000 0.00000 0.44229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.13770E+00 :EFG002: EFG = -10.00442 *10**21 V / m**2 V20 TOT/SRF= -8.66408 -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 5.00221 0.00000 0.00000 5.00221 0.00000 0.00000 0.00000 5.00221 0.00000 0.00000 5.00221 0.00000 0.00000 0.00000 -10.00442 0.00000 0.00000 -10.00442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 499.238 0.000 0.000 499.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4221893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3477847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3477847E-03 :DEN : DENSITY INTEGRALS = -12814.360324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.46612 0.62426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.22772 -0.46612 -0.76160 v5,v5c,v5x 0.11506 0.62426 -0.50919 :VZERY:v0,v0c,v0x -0.68919 0.00000 -0.68919 v5,v5c,v5x -0.68919 0.00000 -0.68919 :VZERX:v0,v0c,v0x 0.05769 0.75487 -0.69718 v5,v5c,v5x 0.05769 0.75487 -0.69718 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.445 E(TOP)= -3.370 LOCAL ORBITAL :E2_0001: E( 2)= 0.3900 E(BOTTOM)= 0.140 E(TOP)= 0.640 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3000 E(BOTTOM)= -2.500 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.400 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 633LOs: 54 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4085809 -3.4085809 -3.4021543 -3.4011217 -3.4011217 :EIG00006: -3.4004843 -2.2633498 -2.2632751 -2.2621718 -2.2620707 :EIG00011: -2.2606781 -2.2606781 -2.2605269 -2.2605269 -2.2589534 :EIG00016: -2.2587669 -0.4729830 -0.3729099 0.0389118 0.2288270 :EIG00021: 0.2603037 0.2603037 0.3103930 0.3196728 0.3196728 :EIG00026: 0.3735903 0.4131187 0.4733864 0.4733864 0.4793904 :EIG00031: 0.4857265 0.5305997 0.6328594 0.6328594 0.7199807 :EIG00036: 0.8339398 0.8377179 0.8953294 0.8987906 0.8987906 :EIG00041: 1.1631424 1.1760038 1.1834781 1.3728287 1.3728287 :EIG00046: 1.3786254 1.4148512 1.4445752 1.4445752 1.4840589 :EIG00051: 1.5643157 1.5643157 1.6561602 1.7154945 1.7212284 :EIG00056: 1.7212284 1.7399061 1.7429262 1.7861349 1.8893339 :EIG00061: 1.9471821 1.9471821 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.174706 0.262508 2.00000000 :BAN00023: 23 0.234854 0.315615 2.00000000 :BAN00024: 24 0.243090 0.350759 2.00000000 :BAN00025: 25 0.313910 0.391938 2.00000000 :BAN00026: 26 0.335359 0.395105 2.00000000 :BAN00027: 27 0.359693 0.419980 2.00000000 :BAN00028: 28 0.360703 0.473386 1.99944402 :BAN00029: 29 0.422757 0.485702 1.79743773 :BAN00030: 30 0.422757 0.487995 1.65088866 :BAN00031: 31 0.453986 0.536167 0.35755623 :BAN00032: 32 0.455304 0.541977 0.19467334 :BAN00033: 33 0.507313 0.632859 0.00000000 :BAN00034: 34 0.512070 0.632859 0.00000000 :BAN00035: 35 0.715070 0.894763 0.00000000 :BAN00036: 36 0.718575 0.907217 0.00000000 :BAN00037: 37 0.745771 0.956053 0.00000000 Energy to separate low and high energystates: -0.01109 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.46559 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.212210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4997 7.3454 3.3253 0.0324 2.4360 4.9093 0.0000 0.5151 0.6299 0.6143 1.5658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0873 -0.4301 6.9022 -3.3729 0.5415 -0.5374 0.0061 -0.7089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.4124 0.1502 0.4433 0.2682 2.7836 0.2565 0.0262 0.2866 :VZZ001: EFG INSIDE SPHERE 1 = -0.819975 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 8.152265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.5034 3.3806 2.2450 0.0204 1.1749 2.2056 0.0000 0.4548 0.4317 0.4911 0.8677 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.3596 -0.3836 0.0202 -0.4826 0.5561 -2.2814 0.0002 -2.0648 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1438 0.2091 3.3603 0.2211 1.6891 0.3338 0.0203 0.3742 :VZZ002: EFG INSIDE SPHERE 2 = -27.500611 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -80.334709226 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 4.73 in Band of energy 0.12522 ATOM= 1 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 5.36407 in Band of energy 0.12959 ATOM= 1 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -517.506322934 Ry :2S 001: 2S -61.462043333 Ry :2PP001: 2P* -53.395497572 Ry :2P 001: 2P -52.457004378 Ry :3S 001: 3S -6.742044153 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 646.520 0.000 0.000 -646.520 :1S 002: 1S -2340.662731732 Ry :2S 002: 2S -367.948243756 Ry :2PP002: 2P* -346.560552680 Ry :2P 002: 2P -326.067964436 Ry :3S 002: 3S -76.487646683 Ry :3PP002: 3P* -67.526208815 Ry :3P 002: 3P -63.554474462 Ry :3DD002: 3D* -47.824284601 Ry :3D 002: 3D -46.957382710 Ry :4S 002: 4S -13.884037487 Ry :4PP002: 4P* -10.628937868 Ry :4P 002: 4P -9.809726216 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.903433 0.000000 14925.695942 14932.599374 :RTO002: 2 287.790717 0.000000 226784.325284 227072.116000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2830936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 23.2119058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 44.1515671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 142.01004 1.09851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2934533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0996144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.94030 0.95157 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 7.0689152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 9.8656141 :DIS : CHARGE DISTANCE ( 9.8656141 for atom 2 spin 1) 8.4672646 :BIG check (qbig,qrms,qtot) 0.329D+01 0.607D+01 0.847D+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 0.78943 DISTAN 1.0882899 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 2.1176445 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction ******** Expected 0.0178 Next 0.0001 All ******** :INFO : Bounds 0.486D-01 0.200D+00 0.100D+03 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 2.952 RED ******** PRED 0.018 NEXT 0.000 :INFO : DMIXM and Projections 0.486D-01 0.122D-03 :DIRP : |BROYD|= 0.725D+01 |PRATT|= 0.972D+00 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.725D+01 |PRATT|= 0.618D+01 ANGLE= 80.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2927144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2240079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0995237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93978 0.95157 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32907.108327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 147.282 0.000 0.000 -147.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -147.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -147.282000000 partial forces --------- :ITE017: 17. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42436E-01 :EFG001: EFG = 0.47550 *10**21 V / m**2 V20 TOT/SRF= 0.41180 0.07557 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23775 0.00000 0.00000 -0.23775 0.00000 0.00000 0.00000 -0.23775 0.00000 0.00000 -0.23775 0.00000 0.00000 0.00000 0.47550 0.00000 0.00000 0.47550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38909E-01 :EFG002: EFG = -9.33642 *10**21 V / m**2 V20 TOT/SRF= -8.08558 -0.06230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.66821 0.00000 0.00000 4.66821 0.00000 0.00000 0.00000 4.66821 0.00000 0.00000 4.66821 0.00000 0.00000 0.00000 -9.33642 0.00000 0.00000 -9.33642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2578.827 0.000 0.000 -2578.827 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3931038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3931038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3068965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3068965E-03 :DEN : DENSITY INTEGRALS = -13295.144250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20180 -0.13253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20176 0.20180 -0.00005 v5,v5c,v5x -0.13257 -0.13253 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06640 -0.06635 -0.00005 v5,v5c,v5x -0.06640 -0.06635 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0050442 -3.0050442 -2.9990260 -2.9963865 -2.9934621 :EIG00006: -2.9934621 -0.2056669 0.0375613 0.0930959 0.1254234 :EIG00011: 0.1676856 0.1831737 0.1831737 0.1928610 0.1993931 :EIG00016: 0.2021913 0.2032114 0.2032114 0.2202757 0.4364637 :EIG00021: 0.5114436 0.5386117 0.5386117 0.5607704 0.5607704 :EIG00026: 0.6056246 0.6763285 0.7115966 0.7115966 0.7345307 :EIG00031: 0.7815456 0.8527522 0.8947410 0.9494048 0.9522618 :EIG00036: 1.0131138 1.0131138 1.0618554 1.0618554 1.0726895 :EIG00041: 1.1458642 1.2776860 1.3083162 1.3176621 1.3176621 :EIG00046: 1.5903475 1.6028303 1.6822122 1.6822122 1.7023679 :EIG00051: 1.7023679 1.7078225 1.7185682 1.7251167 1.7251167 :EIG00056: 1.7991626 1.8261263 1.9590813 1.9998314 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347458 0.538612 2.00000000 :BAN00023: 23 0.424603 0.570950 2.00000000 :BAN00024: 24 0.424603 0.590147 2.00000000 :BAN00025: 25 0.476574 0.658166 2.00000000 :BAN00026: 26 0.476574 0.658166 2.00000000 :BAN00027: 27 0.526367 0.693027 2.00000000 :BAN00028: 28 0.526367 0.713020 2.00000000 :BAN00029: 29 0.659498 0.721040 2.00000000 :BAN00030: 30 0.663362 0.767888 1.73803252 :BAN00031: 31 0.714122 0.819100 0.26265667 :BAN00032: 32 0.734077 0.852755 -0.00068919 :BAN00033: 33 0.746905 0.931966 0.00000000 :BAN00034: 34 0.746905 0.953787 0.00000000 :BAN00035: 35 0.855682 1.020248 0.00000000 :BAN00036: 36 0.860292 1.054585 0.00000000 :BAN00037: 37 0.932480 1.179881 0.00000000 Energy to separate low and high energystates: -0.25567 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72956 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.349654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6314 6.8244 5.8247 0.0541 2.2343 4.5900 0.0000 1.2630 1.3300 1.0632 2.1683 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9988 0.0002 -2.9993 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1789 0.8383 0.3841 5.8244 0.5707 0.0540 0.4348 :VZZ001: EFG INSIDE SPHERE 1 = 8.429379 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.305367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7044 0.7448 8.8281 0.0241 0.2601 0.4846 0.0000 1.7954 1.8007 1.7545 3.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0001 0.0004 -2.9989 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7445 0.4394 8.8279 0.2191 0.0240 0.5671 :VZZ002: EFG INSIDE SPHERE 2 = -3.855051 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -19.797073447 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69595 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.06659 in Band of energy 0.73603 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.637611746 Ry :2S 001: 2S -58.292163284 Ry :2PP001: 2P* -49.976613643 Ry :2P 001: 2P -49.059657074 Ry :3S 001: 3S -5.452916102 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1384.324 0.000 0.000 1384.324 :1S 002: 1S -2317.676056875 Ry :2S 002: 2S -349.185110057 Ry :2PP002: 2P* -326.813477666 Ry :2P 002: 2P -306.590169721 Ry :3S 002: 3S -64.261522147 Ry :3PP002: 3P* -54.992302428 Ry :3P 002: 3P -51.289338247 Ry :3DD002: 3D* -34.829795687 Ry :3D 002: 3D -34.058698040 Ry :4S 002: 4S -7.816718019 Ry :4PP002: 4P* -4.817060610 Ry :4P 002: 4P -4.223895035 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.005373 0.000000 14878.550876 14887.556250 :RTO002: 2 50.167943 0.000000 226054.146012 226104.313955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6898274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3487428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2903868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6470684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2240079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0995237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99999 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0724493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5910715 :DIS : CHARGE DISTANCE ( 5.5910715 for atom 2 spin 1) 3.8317604 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.78977 DISTAN 0.3605902 :CHARG: CLM CHARGE TOTAL 4.81579 DISTAN 1.2579252 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.4810 Expected 0.0001 Next 0.0001 All 0.5874 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 3.390 RED 0.481 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.124D-03 :DIRP : |BROYD|= 0.832D+01 |PRATT|= 0.630D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.832D+01 |PRATT|= 0.621D+01 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2928544 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0996441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93981 0.95157 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.274756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1194.503 0.000 0.000 -1194.503 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1194.503 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1194.503000000 partial forces --------- :ITE018: 18. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42494E-01 :EFG001: EFG = 0.49081 *10**21 V / m**2 V20 TOT/SRF= 0.42506 0.07561 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24541 0.00000 0.00000 -0.24541 0.00000 0.00000 0.00000 -0.24541 0.00000 0.00000 -0.24541 0.00000 0.00000 0.00000 0.49081 0.00000 0.00000 0.49081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38886E-01 :EFG002: EFG = -9.30025 *10**21 V / m**2 V20 TOT/SRF= -8.05425 -0.06218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.65012 0.00000 0.00000 4.65012 0.00000 0.00000 0.00000 4.65012 0.00000 0.00000 4.65012 0.00000 0.00000 0.00000 -9.30025 0.00000 0.00000 -9.30025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2608.019 0.000 0.000 -2608.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3932459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3932459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3063496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3063496E-03 :DEN : DENSITY INTEGRALS = -13295.142740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20181 -0.13263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20176 0.20181 -0.00005 v5,v5c,v5x -0.13268 -0.13263 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06637 -0.06632 -0.00005 v5,v5c,v5x -0.06637 -0.06632 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0049683 -3.0049683 -2.9990197 -2.9963804 -2.9933861 :EIG00006: -2.9933861 -0.2056514 0.0375984 0.0931152 0.1254799 :EIG00011: 0.1677510 0.1832166 0.1832166 0.1928838 0.1994464 :EIG00016: 0.2022610 0.2032652 0.2032652 0.2203471 0.4365236 :EIG00021: 0.5115244 0.5386547 0.5386547 0.5607926 0.5607926 :EIG00026: 0.6056551 0.6763658 0.7116418 0.7116418 0.7344690 :EIG00031: 0.7816339 0.8528386 0.8947182 0.9494202 0.9523033 :EIG00036: 1.0131324 1.0131324 1.0618788 1.0618788 1.0727219 :EIG00041: 1.1459066 1.2777547 1.3083427 1.3176801 1.3176801 :EIG00046: 1.5902873 1.6027904 1.6822362 1.6822362 1.7023738 :EIG00051: 1.7023738 1.7078297 1.7185750 1.7251325 1.7251325 :EIG00056: 1.7991944 1.8261778 1.9591385 1.9998967 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347489 0.538655 2.00000000 :BAN00023: 23 0.424639 0.571021 2.00000000 :BAN00024: 24 0.424639 0.590173 2.00000000 :BAN00025: 25 0.476576 0.658215 2.00000000 :BAN00026: 26 0.476576 0.658215 2.00000000 :BAN00027: 27 0.526421 0.693060 2.00000000 :BAN00028: 28 0.526421 0.713065 2.00000000 :BAN00029: 29 0.659559 0.721080 2.00000000 :BAN00030: 30 0.663430 0.767975 1.73816654 :BAN00031: 31 0.714204 0.819117 0.26252312 :BAN00032: 32 0.734115 0.852841 -0.00068965 :BAN00033: 33 0.746920 0.931960 0.00000000 :BAN00034: 34 0.746920 0.953795 0.00000000 :BAN00035: 35 0.855684 1.020260 0.00000000 :BAN00036: 36 0.860303 1.054603 0.00000000 :BAN00037: 37 0.932542 1.179878 0.00000000 Energy to separate low and high energystates: -0.25565 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72960 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.349346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6314 6.8243 5.8245 0.0541 2.2343 4.5900 0.0000 1.2630 1.3295 1.0632 2.1683 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9987 0.0002 -2.9991 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1790 0.8383 0.3841 5.8242 0.5708 0.0540 0.4349 :VZZ001: EFG INSIDE SPHERE 1 = 8.415548 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.305305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7044 0.7448 8.8281 0.0242 0.2603 0.4847 0.0000 1.7954 1.8007 1.7545 3.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0000 0.0004 -2.9988 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7447 0.4395 8.8278 0.2191 0.0240 0.5671 :VZZ002: EFG INSIDE SPHERE 2 = -3.860901 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -19.794319809 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69600 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.09249 in Band of energy 0.73607 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.637936406 Ry :2S 001: 2S -58.292277711 Ry :2PP001: 2P* -49.976756320 Ry :2P 001: 2P -49.059797218 Ry :3S 001: 3S -5.452863425 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1405.993 0.000 0.000 1405.993 :1S 002: 1S -2317.676173941 Ry :2S 002: 2S -349.185198059 Ry :2PP002: 2P* -326.813572549 Ry :2P 002: 2P -306.590262601 Ry :3S 002: 3S -64.261536255 Ry :3PP002: 3P* -54.992319712 Ry :3P 002: 3P -51.289352073 Ry :3DD002: 3D* -34.829819218 Ry :3D 002: 3D -34.058720382 Ry :4S 002: 4S -7.816655257 Ry :4PP002: 4P* -4.816996912 Ry :4P 002: 4P -4.223830455 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.005331 0.000000 14878.555316 14887.560646 :RTO002: 2 50.168464 0.000000 226054.153702 226104.322166 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6905682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3484349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2903240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6469558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0996441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0727668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5912412 :DIS : CHARGE DISTANCE ( 5.5912412 for atom 2 spin 1) 3.8320040 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.79135 DISTAN 0.3605831 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 1.2579510 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0000 Expected 0.0001 Next 0.0001 All 1.0000 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.110D-03 :DIRP : |BROYD|= 0.986D+01 |PRATT|= 0.747D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.986D+01 |PRATT|= 0.622D+01 ANGLE= 83.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2927149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0996294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93958 0.95157 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.275343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1202.026 0.000 0.000 -1202.026 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1202.026 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1202.026000000 partial forces --------- :ITE019: 19. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42520E-01 :EFG001: EFG = 0.48468 *10**21 V / m**2 V20 TOT/SRF= 0.41975 0.07561 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24234 0.00000 0.00000 -0.24234 0.00000 0.00000 0.00000 -0.24234 0.00000 0.00000 -0.24234 0.00000 0.00000 0.00000 0.48468 0.00000 0.00000 0.48468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38881E-01 :EFG002: EFG = -9.28698 *10**21 V / m**2 V20 TOT/SRF= -8.04276 -0.06212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.64349 0.00000 0.00000 4.64349 0.00000 0.00000 0.00000 4.64349 0.00000 0.00000 4.64349 0.00000 0.00000 0.00000 -9.28698 0.00000 0.00000 -9.28698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2617.674 0.000 0.000 -2617.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3932671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3932671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3059869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3059869E-03 :DEN : DENSITY INTEGRALS = -13295.135425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20180 -0.13266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20175 0.20180 -0.00005 v5,v5c,v5x -0.13271 -0.13266 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06635 -0.06630 -0.00005 v5,v5c,v5x -0.06635 -0.06630 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0049014 -3.0049014 -2.9989382 -2.9962987 -2.9933188 :EIG00006: -2.9933188 -0.2056416 0.0376100 0.0931274 0.1254818 :EIG00011: 0.1677502 0.1832050 0.1832050 0.1928674 0.1994497 :EIG00016: 0.2022592 0.2032587 0.2032587 0.2203429 0.4365488 :EIG00021: 0.5115735 0.5386947 0.5386947 0.5608047 0.5608047 :EIG00026: 0.6057032 0.6764140 0.7117060 0.7117060 0.7344459 :EIG00031: 0.7816950 0.8529018 0.8947153 0.9494310 0.9523189 :EIG00036: 1.0131388 1.0131388 1.0619054 1.0619054 1.0727377 :EIG00041: 1.1459525 1.2777957 1.3083650 1.3176926 1.3176926 :EIG00046: 1.5902668 1.6027743 1.6822458 1.6822458 1.7023833 :EIG00051: 1.7023833 1.7078447 1.7185767 1.7251480 1.7251480 :EIG00056: 1.7992127 1.8261952 1.9591719 1.9999371 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347495 0.538695 2.00000000 :BAN00023: 23 0.424644 0.571061 2.00000000 :BAN00024: 24 0.424644 0.590212 2.00000000 :BAN00025: 25 0.476579 0.658237 2.00000000 :BAN00026: 26 0.476579 0.658237 2.00000000 :BAN00027: 27 0.526465 0.693107 2.00000000 :BAN00028: 28 0.526465 0.713128 2.00000000 :BAN00029: 29 0.659616 0.721129 2.00000000 :BAN00030: 30 0.663487 0.768036 1.73837790 :BAN00031: 31 0.714259 0.819151 0.26231117 :BAN00032: 32 0.734163 0.852904 -0.00068907 :BAN00033: 33 0.746950 0.931965 0.00000000 :BAN00034: 34 0.746950 0.953805 0.00000000 :BAN00035: 35 0.855701 1.020273 0.00000000 :BAN00036: 36 0.860328 1.054614 0.00000000 :BAN00037: 37 0.932591 1.179882 0.00000000 Energy to separate low and high energystates: -0.25564 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72965 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.348895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6314 6.8243 5.8241 0.0541 2.2343 4.5900 0.0000 1.2630 1.3295 1.0632 2.1681 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9986 0.0002 -2.9991 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1790 0.8383 0.3842 5.8237 0.5708 0.0540 0.4349 :VZZ001: EFG INSIDE SPHERE 1 = 8.421156 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.305479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7044 0.7449 8.8281 0.0242 0.2603 0.4848 0.0000 1.7954 1.8007 1.7545 3.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -2.9999 0.0004 -2.9987 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7448 0.4395 8.8279 0.2191 0.0240 0.5672 :VZZ002: EFG INSIDE SPHERE 2 = -3.864552 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -19.792750379 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69604 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.10250 in Band of energy 0.73610 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.638056651 Ry :2S 001: 2S -58.292284014 Ry :2PP001: 2P* -49.976777991 Ry :2P 001: 2P -49.059817517 Ry :3S 001: 3S -5.452789391 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1412.892 0.000 0.000 1412.892 :1S 002: 1S -2317.676364818 Ry :2S 002: 2S -349.185365741 Ry :2PP002: 2P* -326.813745638 Ry :2P 002: 2P -306.590434113 Ry :3S 002: 3S -64.261645198 Ry :3PP002: 3P* -54.992431201 Ry :3P 002: 3P -51.289460704 Ry :3DD002: 3D* -34.829935642 Ry :3D 002: 3D -34.058835833 Ry :4S 002: 4S -7.816687044 Ry :4PP002: 4P* -4.817024873 Ry :4P 002: 4P -4.223855752 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.005322 0.000000 14878.557366 14887.562688 :RTO002: 2 50.170403 0.000000 226054.161558 226104.331960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6911252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3479829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2904979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6468601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0996294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0731858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5911482 :DIS : CHARGE DISTANCE ( 5.5911482 for atom 2 spin 1) 3.8321670 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.79093 DISTAN 0.3605773 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 1.2579507 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0000 Expected 0.0001 Next 0.0001 All 1.0000 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.131D-03 :DIRP : |BROYD|= 0.105D+02 |PRATT|= 0.796D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.105D+02 |PRATT|= 0.623D+01 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2924911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0995357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93925 0.95157 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.274925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1204.782 0.000 0.000 -1204.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1204.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1204.782000000 partial forces --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42517E-01 :EFG001: EFG = 0.47145 *10**21 V / m**2 V20 TOT/SRF= 0.40828 0.07560 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 -0.23572 0.00000 0.00000 -0.23572 0.00000 0.00000 0.00000 0.47145 0.00000 0.00000 0.47145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38888E-01 :EFG002: EFG = -9.29251 *10**21 V / m**2 V20 TOT/SRF= -8.04755 -0.06212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.64625 0.00000 0.00000 4.64625 0.00000 0.00000 0.00000 4.64625 0.00000 0.00000 4.64625 0.00000 0.00000 0.00000 -9.29251 0.00000 0.00000 -9.29251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2612.146 0.000 0.000 -2612.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3931689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3931689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3057556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3057556E-03 :DEN : DENSITY INTEGRALS = -13295.124924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20179 -0.13263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20174 0.20179 -0.00005 v5,v5c,v5x -0.13268 -0.13263 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06634 -0.06630 -0.00005 v5,v5c,v5x -0.06634 -0.06630 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0049049 -3.0049049 -2.9988993 -2.9962597 -2.9933223 :EIG00006: -2.9933223 -0.2056369 0.0376045 0.0931317 0.1254549 :EIG00011: 0.1677159 0.1831713 0.1831713 0.1928397 0.1994242 :EIG00016: 0.2022217 0.2032230 0.2032230 0.2203024 0.4365375 :EIG00021: 0.5115672 0.5387008 0.5387008 0.5608078 0.5608078 :EIG00026: 0.6057177 0.6764247 0.7117235 0.7117235 0.7344592 :EIG00031: 0.7816883 0.8528959 0.8947278 0.9494366 0.9523175 :EIG00036: 1.0131368 1.0131368 1.0619125 1.0619125 1.0727355 :EIG00041: 1.1459649 1.2777892 1.3083696 1.3176985 1.3176985 :EIG00046: 1.5902822 1.6027860 1.6822459 1.6822459 1.7023918 :EIG00051: 1.7023918 1.7078572 1.7185785 1.7251560 1.7251560 :EIG00056: 1.7992153 1.8261878 1.9591732 1.9999321 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347485 0.538701 2.00000000 :BAN00023: 23 0.424631 0.571055 2.00000000 :BAN00024: 24 0.424631 0.590224 2.00000000 :BAN00025: 25 0.476580 0.658234 2.00000000 :BAN00026: 26 0.476580 0.658234 2.00000000 :BAN00027: 27 0.526468 0.693121 2.00000000 :BAN00028: 28 0.526468 0.713144 2.00000000 :BAN00029: 29 0.659624 0.721140 2.00000000 :BAN00030: 30 0.663490 0.768029 1.73843281 :BAN00031: 31 0.714254 0.819164 0.26225572 :BAN00032: 32 0.734175 0.852898 -0.00068853 :BAN00033: 33 0.746960 0.931976 0.00000000 :BAN00034: 34 0.746960 0.953810 0.00000000 :BAN00035: 35 0.855710 1.020281 0.00000000 :BAN00036: 36 0.860340 1.054619 0.00000000 :BAN00037: 37 0.932590 1.179889 0.00000000 Energy to separate low and high energystates: -0.25564 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72966 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.348801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6314 6.8243 5.8239 0.0541 2.2343 4.5900 0.0000 1.2628 1.3296 1.0632 2.1679 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9986 0.0002 -2.9991 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1790 0.8383 0.3842 5.8237 0.5708 0.0540 0.4349 :VZZ001: EFG INSIDE SPHERE 1 = 8.431111 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.305641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7044 0.7450 8.8283 0.0242 0.2603 0.4848 0.0000 1.7954 1.8007 1.7545 3.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -2.9999 0.0004 -2.9987 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7448 0.4395 8.8280 0.2191 0.0240 0.5672 :VZZ002: EFG INSIDE SPHERE 2 = -3.864918 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -19.793206718 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69604 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.09646 in Band of energy 0.73611 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.638124191 Ry :2S 001: 2S -58.292321993 Ry :2PP001: 2P* -49.976820852 Ry :2P 001: 2P -49.059859942 Ry :3S 001: 3S -5.452779031 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1408.358 0.000 0.000 1408.358 :1S 002: 1S -2317.676512198 Ry :2S 002: 2S -349.185507288 Ry :2PP002: 2P* -326.813889066 Ry :2P 002: 2P -306.590577035 Ry :3S 002: 3S -64.261762183 Ry :3PP002: 3P* -54.992549326 Ry :3P 002: 3P -51.289577386 Ry :3DD002: 3D* -34.830055995 Ry :3D 002: 3D -34.058955722 Ry :4S 002: 4S -7.816753698 Ry :4PP002: 4P* -4.817087726 Ry :4P 002: 4P -4.223916072 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.005259 0.000000 14878.558253 14887.563512 :RTO002: 2 50.171520 0.000000 226054.166066 226104.337585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6909891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3478883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2906611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6467580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2238433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0995357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0732675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5909816 :DIS : CHARGE DISTANCE ( 5.5909816 for atom 2 spin 1) 3.8321245 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.78985 DISTAN 0.3605710 :CHARG: CLM CHARGE TOTAL 4.81578 DISTAN 1.2579271 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.0000 Expected 0.0001 Next 0.0002 All 1.0000 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 4.580 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.176D-03 :DIRP : |BROYD|= 0.112D+02 |PRATT|= 0.851D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.112D+02 |PRATT|= 0.623D+01 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2921797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2239686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0991965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93851 0.95158 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.273921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1203.788 0.000 0.000 -1203.788 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1203.788 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1203.788000000 partial forces --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42521E-01 :EFG001: EFG = 0.44017 *10**21 V / m**2 V20 TOT/SRF= 0.38120 0.07564 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22009 0.00000 0.00000 -0.22009 0.00000 0.00000 0.00000 -0.22009 0.00000 0.00000 -0.22009 0.00000 0.00000 0.00000 0.44017 0.00000 0.00000 0.44017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38917E-01 :EFG002: EFG = -9.31529 *10**21 V / m**2 V20 TOT/SRF= -8.06728 -0.06216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.65764 0.00000 0.00000 4.65764 0.00000 0.00000 0.00000 4.65764 0.00000 0.00000 4.65764 0.00000 0.00000 0.00000 -9.31529 0.00000 0.00000 -9.31529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2592.346 0.000 0.000 -2592.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3927902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3927902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3047408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3047408E-03 :DEN : DENSITY INTEGRALS = -13295.088176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20182 -0.13253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20178 0.20182 -0.00005 v5,v5c,v5x -0.13258 -0.13253 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06630 -0.06625 -0.00005 v5,v5c,v5x -0.06630 -0.06625 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0049680 -3.0049680 -2.9988816 -2.9962421 -2.9933864 :EIG00006: -2.9933864 -0.2056188 0.0375845 0.0931536 0.1253654 :EIG00011: 0.1676045 0.1830673 0.1830673 0.1927549 0.1993472 :EIG00016: 0.2021026 0.2031100 0.2031100 0.2201738 0.4365031 :EIG00021: 0.5115353 0.5386915 0.5386915 0.5608202 0.5608202 :EIG00026: 0.6057178 0.6764091 0.7117246 0.7117246 0.7345091 :EIG00031: 0.7816375 0.8528429 0.8947657 0.9494549 0.9523204 :EIG00036: 1.0131387 1.0131387 1.0619105 1.0619105 1.0727176 :EIG00041: 1.1459776 1.2777535 1.3083714 1.3177202 1.3177202 :EIG00046: 1.5903349 1.6028309 1.6822477 1.6822477 1.7024257 :EIG00051: 1.7024257 1.7078891 1.7185921 1.7251764 1.7251764 :EIG00056: 1.7992188 1.8261674 1.9591754 1.9998967 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347452 0.538692 2.00000000 :BAN00023: 23 0.424601 0.571026 2.00000000 :BAN00024: 24 0.424601 0.590226 2.00000000 :BAN00025: 25 0.476587 0.658226 2.00000000 :BAN00026: 26 0.476587 0.658226 2.00000000 :BAN00027: 27 0.526453 0.693122 2.00000000 :BAN00028: 28 0.526453 0.713141 2.00000000 :BAN00029: 29 0.659612 0.721137 2.00000000 :BAN00030: 30 0.663470 0.767979 1.73837258 :BAN00031: 31 0.714214 0.819172 0.26231526 :BAN00032: 32 0.734167 0.852845 -0.00068783 :BAN00033: 33 0.746958 0.932011 0.00000000 :BAN00034: 34 0.746958 0.953818 0.00000000 :BAN00035: 35 0.855718 1.020310 0.00000000 :BAN00036: 36 0.860354 1.054640 0.00000000 :BAN00037: 37 0.932562 1.179904 0.00000000 Energy to separate low and high energystates: -0.25562 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72965 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.348899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6314 6.8243 5.8240 0.0541 2.2343 4.5900 0.0000 1.2628 1.3300 1.0633 2.1679 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9987 0.0002 -2.9991 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1790 0.8383 0.3842 5.8236 0.5708 0.0540 0.4349 :VZZ001: EFG INSIDE SPHERE 1 = 8.448337 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.306051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7045 0.7450 8.8286 0.0241 0.2603 0.4848 0.0000 1.7955 1.8008 1.7546 3.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0000 0.0004 -2.9988 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7448 0.4395 8.8284 0.2189 0.0240 0.5672 :VZZ002: EFG INSIDE SPHERE 2 = -3.863648 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -19.795879531 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69602 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.07790 in Band of energy 0.73609 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.638512209 Ry :2S 001: 2S -58.292607939 Ry :2PP001: 2P* -49.977125690 Ry :2P 001: 2P -49.060163090 Ry :3S 001: 3S -5.452822282 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1391.878 0.000 0.000 1391.878 :1S 002: 1S -2317.676896174 Ry :2S 002: 2S -349.185909299 Ry :2PP002: 2P* -326.814291915 Ry :2P 002: 2P -306.590980017 Ry :3S 002: 3S -64.262119346 Ry :3PP002: 3P* -54.992908955 Ry :3P 002: 3P -51.289933202 Ry :3DD002: 3D* -34.830421059 Ry :3D 002: 3D -34.059319664 Ry :4S 002: 4S -7.816957163 Ry :4PP002: 4P* -4.817280063 Ry :4P 002: 4P -4.224101012 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.004849 0.000000 14878.562676 14887.567525 :RTO002: 2 50.174165 0.000000 226054.176279 226104.350444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6899653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3479886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2910744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6463301 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2239686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0991965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0730959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5905234 :DIS : CHARGE DISTANCE ( 5.5905234 for atom 2 spin 1) 3.8318096 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.78920 DISTAN 0.3605452 :CHARG: CLM CHARGE TOTAL 4.81577 DISTAN 1.2578353 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9999 Expected 0.0002 Next 0.0002 All 0.9999 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 4.845 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.241D-03 :DIRP : |BROYD|= 0.119D+02 |PRATT|= 0.900D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.119D+02 |PRATT|= 0.624D+01 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2917264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2240641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0989675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93779 0.95158 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.270403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1200.468 0.000 0.000 -1200.468 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1200.468 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1200.468000000 partial forces --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42532E-01 :EFG001: EFG = 0.42699 *10**21 V / m**2 V20 TOT/SRF= 0.36978 0.07570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21349 0.00000 0.00000 -0.21349 0.00000 0.00000 0.00000 -0.21349 0.00000 0.00000 -0.21349 0.00000 0.00000 0.00000 0.42699 0.00000 0.00000 0.42699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.38941E-01 :EFG002: EFG = -9.33696 *10**21 V / m**2 V20 TOT/SRF= -8.08605 -0.06221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.66848 0.00000 0.00000 4.66848 0.00000 0.00000 0.00000 4.66848 0.00000 0.00000 4.66848 0.00000 0.00000 0.00000 -9.33696 0.00000 0.00000 -9.33696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2576.788 0.000 0.000 -2576.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3925691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3925691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3041903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3041903E-03 :DEN : DENSITY INTEGRALS = -13295.068270 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20188 -0.13247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20183 0.20188 -0.00005 v5,v5c,v5x -0.13252 -0.13247 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06628 -0.06623 -0.00005 v5,v5c,v5x -0.06628 -0.06623 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1800 E(BOTTOM)= -0.240 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0050043 -3.0050043 -2.9988906 -2.9962511 -2.9934233 :EIG00006: -2.9934233 -0.2056095 0.0375650 0.0931705 0.1253000 :EIG00011: 0.1675252 0.1829990 0.1829990 0.1926998 0.1993009 :EIG00016: 0.2020195 0.2030356 0.2030356 0.2200840 0.4364860 :EIG00021: 0.5115207 0.5386790 0.5386790 0.5608266 0.5608266 :EIG00026: 0.6057080 0.6763868 0.7117166 0.7117166 0.7345430 :EIG00031: 0.7816109 0.8528148 0.8947840 0.9494632 0.9523195 :EIG00036: 1.0131429 1.0131429 1.0619014 1.0619014 1.0726984 :EIG00041: 1.1459808 1.2777351 1.3083681 1.3177326 1.3177326 :EIG00046: 1.5903676 1.6028561 1.6822446 1.6822446 1.7024493 :EIG00051: 1.7024493 1.7079024 1.7186019 1.7251848 1.7251848 :EIG00056: 1.7992158 1.8261522 1.9591776 1.9998753 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347427 0.538679 2.00000000 :BAN00023: 23 0.424581 0.571011 2.00000000 :BAN00024: 24 0.424581 0.590220 2.00000000 :BAN00025: 25 0.476592 0.658221 2.00000000 :BAN00026: 26 0.476592 0.658221 2.00000000 :BAN00027: 27 0.526443 0.693113 2.00000000 :BAN00028: 28 0.526443 0.713129 2.00000000 :BAN00029: 29 0.659603 0.721129 2.00000000 :BAN00030: 30 0.663458 0.767953 1.73827955 :BAN00031: 31 0.714194 0.819169 0.26240189 :BAN00032: 32 0.734154 0.852817 -0.00068773 :BAN00033: 33 0.746949 0.932030 0.00000000 :BAN00034: 34 0.746949 0.953819 0.00000000 :BAN00035: 35 0.855719 1.020325 0.00000000 :BAN00036: 36 0.860358 1.054654 0.00000000 :BAN00037: 37 0.932545 1.179910 0.00000000 Energy to separate low and high energystates: -0.25561 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72964 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.348986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6313 6.8242 5.8242 0.0541 2.2343 4.5900 0.0000 1.2628 1.3301 1.0634 2.1678 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9987 0.0002 -2.9992 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1790 0.8383 0.3842 5.8238 0.5708 0.0540 0.4348 :VZZ001: EFG INSIDE SPHERE 1 = 8.453523 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.306311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7046 0.7450 8.8288 0.0241 0.2603 0.4848 0.0000 1.7956 1.8009 1.7547 3.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0000 0.0004 -2.9988 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7044 0.1576 0.7448 0.4395 8.8286 0.2189 0.0240 0.5672 :VZZ002: EFG INSIDE SPHERE 2 = -3.860899 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999993 :SUM : SUM OF EIGENVALUES = -19.797778288 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 5.12 in Band of energy 0.69601 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 12.06915 in Band of energy 0.73608 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.638637865 Ry :2S 001: 2S -58.292742077 Ry :2PP001: 2P* -49.977262664 Ry :2P 001: 2P -49.060299827 Ry :3S 001: 3S -5.452854368 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1379.149 0.000 0.000 1379.149 :1S 002: 1S -2317.677036399 Ry :2S 002: 2S -349.186102689 Ry :2PP002: 2P* -326.814479899 Ry :2P 002: 2P -306.591170081 Ry :3S 002: 3S -64.262325350 Ry :3PP002: 3P* -54.993114982 Ry :3P 002: 3P -51.290138094 Ry :3DD002: 3D* -34.830628322 Ry :3D 002: 3D -34.059526724 Ry :4S 002: 4S -7.817086723 Ry :4PP002: 4P* -4.817403304 Ry :4P 002: 4P -4.224220193 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.004566 0.000000 14878.564008 14887.568573 :RTO002: 2 50.175998 0.000000 226054.177660 226104.353658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6892681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3480747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2913349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96809 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6460631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2240641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0989675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0728839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5902279 :DIS : CHARGE DISTANCE ( 5.5902279 for atom 2 spin 1) 3.8315559 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.78901 DISTAN 0.3605295 :CHARG: CLM CHARGE TOTAL 4.81577 DISTAN 1.2577712 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0000 Expected 0.0002 Next 0.0004 All 0.9999 :INFO : Bounds 0.828D-01 0.200D+00 0.100D+03 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 5.204 RED 1.000 PRED 0.000 NEXT 0.000 :INFO : DMIXM and Projections 0.828D-01 0.442D-03 :DIRP : |BROYD|= 0.128D+02 |PRATT|= 0.967D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.128D+02 |PRATT|= 0.625D+01 ANGLE= 81.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2902155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2244404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0976791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.93445 0.95160 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.268206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1197.639 0.000 0.000 -1197.639 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1197.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1197.639000000 partial forces --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42718E-01 :EFG001: EFG = 0.40874 *10**21 V / m**2 V20 TOT/SRF= 0.35398 0.07621 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20437 0.00000 0.00000 -0.20437 0.00000 0.00000 0.00000 -0.20437 0.00000 0.00000 -0.20437 0.00000 0.00000 0.00000 0.40874 0.00000 0.00000 0.40874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.39067E-01 :EFG002: EFG = -9.47121 *10**21 V / m**2 V20 TOT/SRF= -8.20231 -0.06265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.73560 0.00000 0.00000 4.73560 0.00000 0.00000 0.00000 4.73560 0.00000 0.00000 4.73560 0.00000 0.00000 0.00000 -9.47121 0.00000 0.00000 -9.47121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2504.847 0.000 0.000 -2504.847 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3917014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3917014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3014696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3014696E-03 :DEN : DENSITY INTEGRALS = -13294.965272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20233 -0.13221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20228 0.20233 -0.00005 v5,v5c,v5x -0.13226 -0.13221 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06608 -0.06604 -0.00005 v5,v5c,v5x -0.06608 -0.06604 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1750 E(BOTTOM)= -0.250 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0050730 -3.0050730 -2.9989977 -2.9963589 -2.9934952 :EIG00006: -2.9934952 -0.2055501 0.0374509 0.0933006 0.1248981 :EIG00011: 0.1670437 0.1825932 0.1825932 0.1923533 0.1990864 :EIG00016: 0.2015212 0.2026063 0.2026063 0.2195409 0.4364670 :EIG00021: 0.5115597 0.5386228 0.5386228 0.5608810 0.5608810 :EIG00026: 0.6056424 0.6762394 0.7116948 0.7116948 0.7346609 :EIG00031: 0.7816030 0.8527973 0.8948211 0.9495096 0.9523460 :EIG00036: 1.0131900 1.0131900 1.0618398 1.0618398 1.0725778 :EIG00041: 1.1460293 1.2777477 1.3083588 1.3178176 1.3178176 :EIG00046: 1.5904703 1.6029195 1.6822253 1.6822253 1.7026003 :EIG00051: 1.7026003 1.7079527 1.7186640 1.7252346 1.7252346 :EIG00056: 1.7992136 1.8261095 1.9592691 1.9998552 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.347274 0.538623 2.00000000 :BAN00023: 23 0.424486 0.571027 2.00000000 :BAN00024: 24 0.424486 0.590178 2.00000000 :BAN00025: 25 0.476610 0.658243 2.00000000 :BAN00026: 26 0.476610 0.658243 2.00000000 :BAN00027: 27 0.526440 0.693066 2.00000000 :BAN00028: 28 0.526440 0.713085 2.00000000 :BAN00029: 29 0.659618 0.721104 2.00000000 :BAN00030: 30 0.663480 0.767948 1.73772384 :BAN00031: 31 0.714204 0.819141 0.26296368 :BAN00032: 32 0.734090 0.852800 -0.00068752 :BAN00033: 33 0.746869 0.932116 0.00000000 :BAN00034: 34 0.746869 0.953807 0.00000000 :BAN00035: 35 0.855694 1.020409 0.00000000 :BAN00036: 36 0.860361 1.054746 0.00000000 :BAN00037: 37 0.932537 1.179912 0.00000000 Energy to separate low and high energystates: -0.25555 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72962 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.349067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6312 6.8242 5.8245 0.0541 2.2342 4.5899 0.0000 1.2629 1.3299 1.0634 2.1682 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9988 0.0002 -2.9993 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6312 0.1791 0.8380 0.3842 5.8243 0.5708 0.0540 0.4347 :VZZ001: EFG INSIDE SPHERE 1 = 8.440622 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.307946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7047 0.7451 8.8302 0.0241 0.2603 0.4849 0.0000 1.7956 1.8010 1.7549 3.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0001 0.0004 -2.9989 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7046 0.1575 0.7448 0.4395 8.8298 0.2184 0.0240 0.5672 :VZZ002: EFG INSIDE SPHERE 2 = -3.841102 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -19.807125790 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 4.78 in Band of energy 0.69602 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 11.28534 in Band of energy 0.73603 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.638472376 Ry :2S 001: 2S -58.293059353 Ry :2PP001: 2P* -49.977543654 Ry :2P 001: 2P -49.060584357 Ry :3S 001: 3S -5.452961123 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1318.883 0.000 0.000 1318.883 :1S 002: 1S -2317.677425071 Ry :2S 002: 2S -349.187147044 Ry :2PP002: 2P* -326.815453954 Ry :2P 002: 2P -306.592170507 Ry :3S 002: 3S -64.263621743 Ry :3PP002: 3P* -54.994406187 Ry :3P 002: 3P -51.291424433 Ry :3DD002: 3D* -34.831925005 Ry :3D 002: 3D -34.060823504 Ry :4S 002: 4S -7.817872230 Ry :4PP002: 4P* -4.818146786 Ry :4P 002: 4P -4.224937442 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 9.003028 0.000000 14878.561521 14887.564549 :RTO002: 2 50.189617 0.000000 226054.162758 226104.352375 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6858398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3481561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2929774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96811 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6442390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2244404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0976791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0715019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5883489 :DIS : CHARGE DISTANCE ( 5.5883489 for atom 2 spin 1) 3.8299254 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.383D+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 0.78991 DISTAN 0.3604393 :CHARG: CLM CHARGE TOTAL 4.81576 DISTAN 1.2573360 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9997 Expected 0.0004 Next 0.0011 All 0.9997 :INFO : Bounds 0.828D-01 0.200D+00 0.950D+02 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 5.362 RED 1.000 PRED 0.000 NEXT 0.001 :INFO : DMIXM and Projections 0.828D-01 0.105D-02 :DIRP : |BROYD|= 0.131D+02 |PRATT|= 0.996D+00 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.131D+02 |PRATT|= 0.625D+01 ANGLE= 81.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2849085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2248331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 52.0936496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 163.92187 0.95167 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.255052 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1185.964 0.000 0.000 -1185.964 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 -1185.964 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 -1185.964000000 partial forces --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43442E-01 :EFG001: EFG = 0.35095 *10**21 V / m**2 V20 TOT/SRF= 0.30393 0.07749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17547 0.00000 0.00000 -0.17547 0.00000 0.00000 0.00000 -0.17547 0.00000 0.00000 -0.17547 0.00000 0.00000 0.00000 0.35095 0.00000 0.00000 0.35095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.39297E-01 :EFG002: EFG = -9.80519 *10**21 V / m**2 V20 TOT/SRF= -8.49154 -0.06362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.90259 0.00000 0.00000 4.90259 0.00000 0.00000 0.00000 4.90259 0.00000 0.00000 4.90259 0.00000 0.00000 0.00000 -9.80519 0.00000 0.00000 -9.80519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 2360.235 0.000 0.000 -2360.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3892112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3892112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2929596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2929596E-03 :DEN : DENSITY INTEGRALS = -13294.544981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20321 -0.13154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.20316 0.20321 -0.00005 v5,v5c,v5x -0.13158 -0.13154 -0.00005 :VZERY:v0,v0c,v0x -0.00005 0.00000 -0.00005 v5,v5c,v5x -0.00005 0.00000 -0.00005 :VZERX:v0,v0c,v0x -0.06532 -0.06528 -0.00005 v5,v5c,v5x -0.06532 -0.06528 -0.00005 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0075 E(BOTTOM)= -3.045 E(TOP)= -2.970 LOCAL ORBITAL :E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.240 E(TOP)= 0.960 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.1750 E(BOTTOM)= -0.250 E(TOP)= 0.600 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.5800 E(BOTTOM)= -0.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0051423 -3.0051423 -2.9991271 -2.9964899 -2.9935729 :EIG00006: -2.9935729 -0.2052774 0.0371995 0.0937414 0.1235975 :EIG00011: 0.1654628 0.1811666 0.1811666 0.1910913 0.1983733 :EIG00016: 0.1998562 0.2011278 0.2011278 0.2177205 0.4364088 :EIG00021: 0.5117586 0.5385557 0.5385557 0.5611448 0.5611448 :EIG00026: 0.6055453 0.6758925 0.7117857 0.7117857 0.7348786 :EIG00031: 0.7816976 0.8528607 0.8949414 0.9497472 0.9525647 :EIG00036: 1.0133113 1.0133113 1.0617671 1.0617671 1.0722936 :EIG00041: 1.1463065 1.2779331 1.3084322 1.3181810 1.3181810 :EIG00046: 1.5906852 1.6030581 1.6822528 1.6822528 1.7030982 :EIG00051: 1.7030982 1.7082294 1.7188743 1.7255203 1.7255203 :EIG00056: 1.7993511 1.8260873 1.9597133 1.9999688 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.346807 0.538556 2.00000000 :BAN00023: 23 0.424156 0.571152 2.00000000 :BAN00024: 24 0.424156 0.590136 2.00000000 :BAN00025: 25 0.476676 0.658420 2.00000000 :BAN00026: 26 0.476676 0.658420 2.00000000 :BAN00027: 27 0.526501 0.693031 2.00000000 :BAN00028: 28 0.526501 0.713103 2.00000000 :BAN00029: 29 0.659791 0.721153 2.00000000 :BAN00030: 30 0.663667 0.768050 1.73665911 :BAN00031: 31 0.714347 0.819137 0.26402284 :BAN00032: 32 0.733999 0.852863 -0.00068196 :BAN00033: 33 0.746669 0.932437 0.00000000 :BAN00034: 34 0.746669 0.953787 0.00000000 :BAN00035: 35 0.855635 1.020778 0.00000000 :BAN00036: 36 0.860441 1.055098 0.00000000 :BAN00037: 37 0.932603 1.179929 0.00000000 Energy to separate low and high energystates: -0.25528 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.72964 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.348448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6311 6.8234 5.8250 0.0540 2.2341 4.5893 0.0000 1.2632 1.3293 1.0635 2.1687 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 5.9861 -2.9989 0.0002 -2.9993 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6309 0.1795 0.8372 0.3843 5.8247 0.5710 0.0540 0.4343 :VZZ001: EFG INSIDE SPHERE 1 = 8.425242 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 10.313961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.7052 0.7457 8.8351 0.0240 0.2604 0.4854 0.0000 1.7965 1.8019 1.7560 3.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0003 -3.0002 0.0004 -2.9990 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.7051 0.1574 0.7455 0.4396 8.8348 0.2167 0.0240 0.5675 :VZZ002: EFG INSIDE SPHERE 2 = -3.804168 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -19.834415511 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 4.75 in Band of energy 0.69614 ATOM= 2 L= 2 :WARN : You should change the E-parameter in case.in1 or use -in1new switch QTL-B VALUE .EQ. 11.30465 in Band of energy 0.73592 ATOM= 2 L= 2 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.637732898 Ry :2S 001: 2S -58.293780998 Ry :2PP001: 2P* -49.978166928 Ry :2P 001: 2P -49.061217723 Ry :3S 001: 3S -5.453117367 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1190.688 0.000 0.000 1190.688 :1S 002: 1S -2317.680270788 Ry :2S 002: 2S -349.192307048 Ry :2PP002: 2P* -326.820402219 Ry :2P 002: 2P -306.597203878 Ry :3S 002: 3S -64.269130197 Ry :3PP002: 3P* -54.999921174 Ry :3P 002: 3P -51.296893166 Ry :3DD002: 3D* -34.837514565 Ry :3D 002: 3D -34.066403739 Ry :4S 002: 4S -7.820805476 Ry :4PP002: 4P* -4.820891062 Ry :4P 002: 4P -4.227561924 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 8.998942 0.000000 14878.551719 14887.550661 :RTO002: 2 50.238079 0.000000 226054.174771 226104.412849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6750486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3475381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 46.2990178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.96816 1.00020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= -0.6369653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2248331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 52.0936496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.0681083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 5.5810366 :DIS : CHARGE DISTANCE ( 5.5810366 for atom 2 spin 1) 3.8245725 :BIG check (qbig,qrms,qtot) 0.186D+01 0.298D+01 0.382D+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 0.79427 DISTAN 0.3600863 :CHARG: CLM CHARGE TOTAL 4.81572 DISTAN 1.2556859 :REDuction and DMIX in Broyd: 0.1005 0.0201 :INFO : Dynamic rescale 0.553D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9989 Expected 0.0011 Next 0.2236 All 0.9987 :INFO : Bounds 0.829D-01 0.200D+00 0.447D+00 0.829D-01 :DIRM : MEMORY 8/8 RESCALE 5.527 RED 0.999 PRED 0.001 NEXT 0.224 :INFO : DMIXM and Projections 0.829D-01 0.224D+00 :DIRP : |BROYD|= 0.103D+02 |PRATT|= 0.103D+01 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.490D+02 |PRATT|= 0.626D+01 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 4.3404043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.8155902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 50.0142069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : *WARNING** TOTAL ENERGY IN Ry = -32299.205476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1169.547 0.000 0.000 -1169.547 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1169.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1169.547000000 partial forces --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.45179E+00 :EFG001: EFG = -27.13641 *10**21 V / m**2 V20 TOT/SRF= -23.50082 0.41185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 13.56821 0.00000 0.00000 13.56821 0.00000 0.00000 0.00000 13.56821 0.00000 0.00000 13.56821 0.00000 0.00000 0.00000 -27.13641 0.00000 0.00000 -27.13641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.24038E-01 :EFG002: EFG = -123.32597 *10**21 V / m**2 V20 TOT/SRF= -106.80342 -0.29230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 61.66299 0.00000 0.00000 61.66299 0.00000 0.00000 0.00000 61.66299 0.00000 0.00000 61.66299 0.00000 0.00000 0.00000 -123.32597 0.00000 0.00000 -123.32597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 22931.221 0.000 0.000 22931.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7412257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7412257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6373691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6373691E-02 :DEN : DENSITY INTEGRALS = -12996.976542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.13443 0.21058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.50687 0.13443 -0.64130 v5,v5c,v5x -0.22763 0.21058 -0.43820 :VZERY:v0,v0c,v0x -0.57743 0.00000 -0.57743 v5,v5c,v5x -0.57743 0.00000 -0.57743 :VZERX:v0,v0c,v0x -0.09586 0.43784 -0.53370 v5,v5c,v5x -0.09586 0.43784 -0.53370 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0675 E(BOTTOM)= -3.095 E(TOP)= -3.040 LOCAL ORBITAL :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.370 E(TOP)= 0.910 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.0600 E(BOTTOM)= -1.250 E(TOP)= -0.870 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -0.870 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0809040 -3.0809040 -3.0719810 -3.0719810 -3.0378981 :EIG00006: -3.0356649 -1.0656369 -1.0642979 -1.0625354 -1.0619018 :EIG00011: -1.0130884 -1.0130884 -1.0104387 -1.0104387 -1.0029892 :EIG00016: -1.0015619 -0.3502500 -0.1330418 0.0945267 0.4132907 :EIG00021: 0.4132907 0.4273994 0.4490993 0.4490993 0.5233576 :EIG00026: 0.5361068 0.5391549 0.5700642 0.7142010 0.7142010 :EIG00031: 0.7618469 0.7909641 0.8137130 0.8266483 0.8425167 :EIG00036: 0.8660169 0.8660169 0.8737242 0.9134159 0.9134159 :EIG00041: 1.1826594 1.1917994 1.2005570 1.2677794 1.2677794 :EIG00046: 1.3393668 1.4066161 1.4888004 1.4888004 1.5500196 :EIG00051: 1.5859078 1.6561442 1.6561442 1.6634027 1.6713512 :EIG00056: 1.6713512 1.6848884 1.8296680 1.9059534 1.9059534 :EIG00061: 1.9304193 1.9574753 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.193251 0.437631 2.00000000 :BAN00023: 23 0.317256 0.493334 2.00000000 :BAN00024: 24 0.317613 0.526535 2.00000000 :BAN00025: 25 0.442556 0.577461 2.00000000 :BAN00026: 26 0.456884 0.585329 2.00000000 :BAN00027: 27 0.507548 0.616788 2.00000000 :BAN00028: 28 0.507548 0.666519 2.00000000 :BAN00029: 29 0.623726 0.715624 1.91817150 :BAN00030: 30 0.648302 0.725463 1.47607374 :BAN00031: 31 0.678066 0.761847 0.40432621 :BAN00032: 32 0.683542 0.790964 0.20142855 :BAN00033: 33 0.712611 0.813715 0.00000000 :BAN00034: 34 0.713648 0.836560 0.00000000 :BAN00035: 35 0.762008 0.910895 0.00000000 :BAN00036: 36 0.773722 0.931337 0.00000000 :BAN00037: 37 0.835575 1.037090 0.00000000 Energy to separate low and high energystates: -0.00631 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.69458 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.756987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4969 6.5714 4.6458 0.0351 2.1823 4.3891 0.0000 1.0922 0.8822 1.0935 1.5780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0848 -0.2219 6.0484 -3.0353 0.0375 -0.3262 0.0052 -0.7061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.4121 0.3141 0.5230 0.4137 4.6081 0.5723 0.0297 0.4939 :VZZ001: EFG INSIDE SPHERE 1 = 11.146159 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.174638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.9673 1.2798 9.9044 0.0207 0.4162 0.8634 0.0000 1.9817 1.9825 1.9860 3.9542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.7771 -0.1672 0.0273 -0.3058 9.7587 -1.0299 0.0004 -1.1194 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: 0.1902 0.2907 1.2525 0.3450 0.1457 0.5260 0.0204 0.5490 :VZZ002: EFG INSIDE SPHERE 2 = 6.012214 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -47.245362542 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.104808681 Ry :2S 001: 2S -58.560894649 Ry :2PP001: 2P* -50.195588702 Ry :2P 001: 2P -49.284042243 Ry :3S 001: 3S -5.542873082 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 27076.765 0.000 0.000 -27076.765 :1S 002: 1S -2320.463305641 Ry :2S 002: 2S -353.373332112 Ry :2PP002: 2P* -330.900668489 Ry :2P 002: 2P -310.722973733 Ry :3S 002: 3S -68.268747176 Ry :3PP002: 3P* -59.022535574 Ry :3P 002: 3P -55.271181882 Ry :3DD002: 3D* -38.948703512 Ry :3D 002: 3D -38.165331175 Ry :4S 002: 4S -9.769276234 Ry :4PP002: 4P* -6.641536069 Ry :4P 002: 4P -5.960433397 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.500859 0.000000 14870.745200 14877.246060 :RTO002: 2 75.050032 0.000000 226104.439279 226179.489311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.1366682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 23.7562974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.1700106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.98928 1.00007 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 4.3404058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.8155902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 50.0142069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 1.9382330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 2.9786711 :DIS : CHARGE DISTANCE ( 2.9786711 for atom 2 spin 1) 2.4584521 :BIG check (qbig,qrms,qtot) 0.993D+00 0.178D+01 0.246D+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 10.86941 DISTAN 0.2035618 :CHARG: CLM CHARGE TOTAL 4.83055 DISTAN 0.5768868 :REDuction and DMIX in Broyd: 0.1073 0.0215 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5151 Expected 0.2236 Next 0.9646 All 0.4628 :INFO : Bounds 0.166D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 5.692 RED 0.515 PRED 0.224 NEXT 0.965 :INFO : DMIXM and Projections 0.104D+00 0.965D+00 :DIRP : |BROYD|= 0.139D+01 |PRATT|= 0.748D+00 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.769D+01 |PRATT|= 0.362D+01 ANGLE= 63.7 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 5.8342709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.5208104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.5620542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32283.078822 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4145.544 0.000 0.000 -4145.544 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -4145.544 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -4145.544000000 partial forces --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.39598E+00 :EFG001: EFG = -27.14223 *10**21 V / m**2 V20 TOT/SRF= -23.50586 0.29863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 13.57112 0.00000 0.00000 13.57112 0.00000 0.00000 0.00000 13.57112 0.00000 0.00000 13.57112 0.00000 0.00000 0.00000 -27.14223 0.00000 0.00000 -27.14223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.11897E-01 :EFG002: EFG = -125.75671 *10**21 V / m**2 V20 TOT/SRF= -108.90850 -0.24673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 62.87835 0.00000 0.00000 62.87835 0.00000 0.00000 0.00000 62.87835 0.00000 0.00000 62.87835 0.00000 0.00000 0.00000 -125.75671 0.00000 0.00000 -125.75671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 28057.294 0.000 0.000 28057.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7488480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7488480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7034279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7034279E-02 :DEN : DENSITY INTEGRALS = -12906.601404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.15078 0.46875 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.83345 -0.15078 -0.68266 v5,v5c,v5x -0.03704 0.46875 -0.50579 :VZERY:v0,v0c,v0x -0.62570 0.00000 -0.62570 v5,v5c,v5x -0.62570 0.00000 -0.62570 :VZERX:v0,v0c,v0x -0.03427 0.55184 -0.58611 v5,v5c,v5x -0.03427 0.55184 -0.58611 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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)= 0.3050 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)= -1.4250 E(BOTTOM)= -1.580 E(TOP)= -1.270 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -0.940 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4893015 -3.4893015 -3.4821201 -3.4821201 -3.4370886 :EIG00006: -3.4354087 -1.4322586 -1.4318061 -1.4315448 -1.4314672 :EIG00011: -1.3829124 -1.3829124 -1.3818484 -1.3818484 -1.3724084 :EIG00016: -1.3719873 -0.3440527 -0.1794064 0.0722463 0.2051288 :EIG00021: 0.2322737 0.2497621 0.2497621 0.3265669 0.3463128 :EIG00026: 0.3560841 0.3560841 0.3964645 0.4346027 0.4470322 :EIG00031: 0.4470322 0.5883166 0.7278820 0.7278820 0.7572638 :EIG00036: 0.8021815 0.8278062 0.8278973 0.8910134 0.8910134 :EIG00041: 1.1050525 1.1074691 1.1394634 1.3105898 1.3105898 :EIG00046: 1.4167882 1.4732862 1.4732862 1.4994733 1.5288486 :EIG00051: 1.5866391 1.6358348 1.6358348 1.6836511 1.6844278 :EIG00056: 1.6844278 1.7011843 1.7628540 1.8667743 1.8857864 :EIG00061: 1.8857864 1.9133681 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.190282 0.272790 2.00000000 :BAN00023: 23 0.240402 0.291104 2.00000000 :BAN00024: 24 0.260039 0.350281 2.00000000 :BAN00025: 25 0.284568 0.364198 2.00000000 :BAN00026: 26 0.284568 0.370754 2.00000000 :BAN00027: 27 0.310438 0.392756 2.00000000 :BAN00028: 28 0.319072 0.402142 2.00000000 :BAN00029: 29 0.346717 0.434604 1.89424224 :BAN00030: 30 0.346717 0.473222 1.77430398 :BAN00031: 31 0.389327 0.559267 0.24782573 :BAN00032: 32 0.389739 0.611545 0.08362804 :BAN00033: 33 0.454048 0.727882 0.00000000 :BAN00034: 34 0.454048 0.727894 0.00000000 :BAN00035: 35 0.663716 0.899058 0.00000000 :BAN00036: 36 0.663716 0.925744 0.00000000 :BAN00037: 37 0.687012 1.006493 0.00000000 Energy to separate low and high energystates: 0.01119 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40633 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.554597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4532 6.4266 7.6429 0.0246 2.1367 4.2899 0.0000 1.4346 1.7214 1.4967 2.9902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1241 -0.2530 6.0801 -3.4222 0.0777 -0.2562 0.0056 -0.6978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3289 0.1787 0.3465 0.2665 7.5652 0.3099 0.0189 0.2885 :VZZ001: EFG INSIDE SPHERE 1 = 15.504530 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 11.766928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0000 0.8556 9.8948 0.0137 0.2804 0.5752 0.0000 1.9788 1.9792 1.9796 3.9572 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.8736 -0.1979 0.0175 -0.2740 9.8454 -1.3997 0.0009 -1.2876 Q-s-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 0.2501 0.8382 0.2339 0.0495 0.2808 0.0128 0.3186 :VZZ002: EFG INSIDE SPHERE 2 = 2.804403 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -63.673834881 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.702829315 Ry :2S 001: 2S -59.181934497 Ry :2PP001: 2P* -50.822834600 Ry :2P 001: 2P -49.910843442 Ry :3S 001: 3S -5.965392494 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 31026.967 0.000 0.000 -31026.967 :1S 002: 1S -2321.207330943 Ry :2S 002: 2S -354.313197455 Ry :2PP002: 2P* -331.829467409 Ry :2P 002: 2P -311.657454957 Ry :3S 002: 3S -69.134544493 Ry :3PP002: 3P* -59.893975885 Ry :3P 002: 3P -56.133468489 Ry :3DD002: 3D* -39.838474253 Ry :3D 002: 3D -39.052605963 Ry :4S 002: 4S -10.271369789 Ry :4PP002: 4P* -7.119238915 Ry :4P 002: 4P -6.420000385 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839254 0.000000 14874.203142 14880.042396 :RTO002: 2 80.250307 0.000000 226120.118513 226200.368821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.3568576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.5540520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 47.7634016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99176 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 5.8342709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.5208104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.5620542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 1.2308711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 2.5218234 :DIS : CHARGE DISTANCE ( 2.5218234 for atom 2 spin 1) 1.8763473 :BIG check (qbig,qrms,qtot) 0.841D+00 0.140D+01 0.188D+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 11.89161 DISTAN 0.1910259 :CHARG: CLM CHARGE TOTAL 4.82347 DISTAN 0.4529370 :REDuction and DMIX in Broyd: 0.1235 0.0247 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.8652 Expected 0.9646 Next 0.9437 All 0.7919 :INFO : Bounds 0.131D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.552 RED 0.865 PRED 0.965 NEXT 0.944 :INFO : DMIXM and Projections 0.106D+00 0.944D+00 :DIRP : |BROYD|= 0.440D+00 |PRATT|= 0.699D+00 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.197D+01 |PRATT|= 0.293D+01 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.0017604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.5900257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 49.4090941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32280.356906 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 2969.673 0.000 0.000 -2969.673 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 -2969.673 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 -2969.673000000 partial forces --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43410E+00 :EFG001: EFG = -24.17537 *10**21 V / m**2 V20 TOT/SRF= -20.93648 0.31222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 12.08768 0.00000 0.00000 12.08768 0.00000 0.00000 0.00000 12.08768 0.00000 0.00000 12.08768 0.00000 0.00000 0.00000 -24.17537 0.00000 0.00000 -24.17537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.82559E-02 :EFG002: EFG = -117.22130 *10**21 V / m**2 V20 TOT/SRF= -101.51662 -0.23083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 58.61065 0.00000 0.00000 58.61065 0.00000 0.00000 0.00000 58.61065 0.00000 0.00000 58.61065 0.00000 0.00000 0.00000 -117.22130 0.00000 0.00000 -117.22130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 25086.154 0.000 0.000 25086.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6596151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6596151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6225169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6225169E-02 :DEN : DENSITY INTEGRALS = -12891.541796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.10198 0.44858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.78936 -0.10198 -0.68738 v5,v5c,v5x -0.06110 0.44858 -0.50968 :VZERY:v0,v0c,v0x -0.63089 0.00000 -0.63089 v5,v5c,v5x -0.63089 0.00000 -0.63089 :VZERX:v0,v0c,v0x -0.02804 0.56449 -0.59253 v5,v5c,v5x -0.02804 0.56449 -0.59253 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.370 E(TOP)= -3.320 LOCAL ORBITAL :E2_0001: E( 2)= 0.4200 E(BOTTOM)= 0.190 E(TOP)= 0.650 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.5900 E(BOTTOM)= -1.730 E(TOP)= -1.450 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.010 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3587394 -3.3587394 -3.3511191 -3.3511191 -3.3162358 :EIG00006: -3.3144228 -1.5951420 -1.5949118 -1.5949085 -1.5948327 :EIG00011: -1.5494732 -1.5494732 -1.5486053 -1.5486053 -1.5399051 :EIG00016: -1.5396231 -0.3677267 -0.2126095 0.0772690 0.2830844 :EIG00021: 0.3168897 0.3168897 0.3383351 0.3886883 0.3886883 :EIG00026: 0.4032148 0.4196947 0.5084179 0.5084179 0.5166537 :EIG00031: 0.5545746 0.5598288 0.7332761 0.7332761 0.7754944 :EIG00036: 0.7846789 0.8284136 0.8422692 0.9005627 0.9005627 :EIG00041: 1.1285774 1.1325815 1.1536053 1.3191789 1.3191789 :EIG00046: 1.3955206 1.4576823 1.4576823 1.4613730 1.5184989 :EIG00051: 1.5766539 1.6305788 1.6305788 1.6827436 1.6872730 :EIG00056: 1.6872730 1.7002701 1.7774299 1.8625694 1.8992035 :EIG00061: 1.8992035 1.9249847 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.174939 0.324302 2.00000000 :BAN00023: 23 0.289316 0.359779 2.00000000 :BAN00024: 24 0.303038 0.403779 2.00000000 :BAN00025: 25 0.351100 0.427945 2.00000000 :BAN00026: 26 0.363956 0.432521 2.00000000 :BAN00027: 27 0.377661 0.459536 2.00000000 :BAN00028: 28 0.377661 0.511846 1.99708690 :BAN00029: 29 0.458668 0.516651 1.79031236 :BAN00030: 30 0.458668 0.531687 1.69144581 :BAN00031: 31 0.489497 0.585072 0.43397125 :BAN00032: 32 0.497139 0.609682 0.08718367 :BAN00033: 33 0.529508 0.733276 0.00000000 :BAN00034: 34 0.529508 0.733276 0.00000000 :BAN00035: 35 0.693812 0.902885 0.00000000 :BAN00036: 36 0.693812 0.913858 0.00000000 :BAN00037: 37 0.729653 1.002501 0.00000000 Energy to separate low and high energystates: 0.01085 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.49999 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.495862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4473 6.4891 6.5224 0.0288 2.1601 4.3289 0.0000 1.3216 1.4622 1.3228 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: 0.0972 -0.2809 6.0651 -3.3041 0.0560 -0.3100 0.0054 -0.7107 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3501 0.2018 0.4240 0.3139 6.4666 0.4008 0.0233 0.3460 :VZZ001: EFG INSIDE SPHERE 1 = 14.306342 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.240732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0692 1.2265 9.9263 0.0160 0.4121 0.8145 0.0000 1.9857 1.9865 1.9871 3.9670 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.9521 -0.2290 0.0128 -0.3508 9.8663 -1.5653 0.0007 -1.4040 Q-s-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 0.2581 1.2138 0.2697 0.0600 0.3598 0.0153 0.4041 :VZZ002: EFG INSIDE SPHERE 2 = -0.332092 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -64.128219819 1.ATOM Fe 5 CORE STATES :1S 001: 1S -512.568060320 Ry :2S 001: 2S -59.011824725 Ry :2PP001: 2P* -50.656145551 Ry :2P 001: 2P -49.743875827 Ry :3S 001: 3S -5.833274108 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 28164.395 0.000 0.000 -28164.395 :1S 002: 1S -2321.484648207 Ry :2S 002: 2S -354.591104147 Ry :2PP002: 2P* -332.109122551 Ry :2P 002: 2P -311.936723729 Ry :3S 002: 3S -69.383894022 Ry :3PP002: 3P* -60.144671856 Ry :3P 002: 3P -56.382704690 Ry :3DD002: 3D* -40.092360443 Ry :3D 002: 3D -39.306002470 Ry :4S 002: 4S -10.469720780 Ry :4PP002: 4P* -7.312083830 Ry :4P 002: 4P -6.608768608 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.749257 0.000000 14873.769865 14879.519123 :RTO002: 2 87.944339 0.000000 226125.712742 226213.657081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.5267293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4952820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.2374794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99225 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.0017604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.5900257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 49.4090941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.6285040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 2.3484327 :DIS : CHARGE DISTANCE ( 2.3484327 for atom 2 spin 1) 1.4884684 :BIG check (qbig,qrms,qtot) 0.783D+00 0.122D+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 11.50650 DISTAN 0.1797389 :CHARG: CLM CHARGE TOTAL 4.82038 DISTAN 0.3760603 :REDuction and DMIX in Broyd: 0.1509 0.0302 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.8873 Expected 0.9437 Next 0.6475 All 0.8366 :INFO : Bounds 0.127D+00 0.200D+00 0.154D+00 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 5.371 RED 0.887 PRED 0.944 NEXT 0.647 :INFO : DMIXM and Projections 0.127D+00 0.647D+00 :DIRP : |BROYD|= 0.413D+01 |PRATT|= 0.761D+00 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.160D+02 |PRATT|= 0.292D+01 ANGLE= 11.0 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.1784076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.6241524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.7866438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32279.715712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3078.241 0.000 0.000 -3078.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -3078.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -3078.241000000 partial forces --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43902E+00 :EFG001: EFG = 1.94417 *10**21 V / m**2 V20 TOT/SRF= 1.68370 0.11928 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97209 0.00000 0.00000 -0.97209 0.00000 0.00000 0.00000 -0.97209 0.00000 0.00000 -0.97209 0.00000 0.00000 0.00000 1.94417 0.00000 0.00000 1.94417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = -0.35615E-01 :EFG002: EFG = -36.69534 *10**21 V / m**2 V20 TOT/SRF= -31.77909 -0.01555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 18.34767 0.00000 0.00000 18.34767 0.00000 0.00000 0.00000 18.34767 0.00000 0.00000 18.34767 0.00000 0.00000 0.00000 -36.69534 0.00000 0.00000 -36.69534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6116.816 0.000 0.000 6116.816 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2321364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2321364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8393638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8393638E-03 :DEN : DENSITY INTEGRALS = -12791.381020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.23854 0.55874 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.94470 -0.23854 -0.70615 v5,v5c,v5x 0.04006 0.55874 -0.51869 :VZERY:v0,v0c,v0x -0.66517 0.00000 -0.66517 v5,v5c,v5x -0.66517 0.00000 -0.66517 :VZERX:v0,v0c,v0x -0.00042 0.63432 -0.63474 v5,v5c,v5x -0.00042 0.63432 -0.63474 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3175 E(BOTTOM)= -3.345 E(TOP)= -3.290 LOCAL ORBITAL :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.220 E(TOP)= 0.680 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.4350 E(BOTTOM)= -2.540 E(TOP)= -2.330 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.370 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3230776 -3.3212535 -3.3156399 -3.3156399 -3.3076961 :EIG00006: -3.3076961 -2.4202817 -2.4202665 -2.4199493 -2.4198164 :EIG00011: -2.4104906 -2.4104906 -2.4102698 -2.4102698 -2.4083521 :EIG00016: -2.4083136 -0.5477039 -0.4536572 -0.0056090 0.2303571 :EIG00021: 0.2476418 0.2476418 0.2620072 0.2620072 0.3724117 :EIG00026: 0.4065477 0.4429397 0.4445070 0.5266496 0.5266496 :EIG00031: 0.5636641 0.6155764 0.6265763 0.6265763 0.6694659 :EIG00036: 0.8041953 0.8111403 0.8358879 0.8645532 0.8645532 :EIG00041: 1.1302441 1.1452273 1.1464884 1.3097268 1.3305385 :EIG00046: 1.3305385 1.3504444 1.3808100 1.3808100 1.4224863 :EIG00051: 1.5177857 1.5177857 1.5925821 1.6601620 1.6710640 :EIG00056: 1.6710640 1.7004183 1.7126419 1.7394347 1.8594831 :EIG00061: 1.9208531 1.9208531 1.9939811 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.105906 0.248331 2.00000000 :BAN00023: 23 0.186794 0.303982 2.00000000 :BAN00024: 24 0.191135 0.303982 2.00000000 :BAN00025: 25 0.372412 0.435412 2.00000000 :BAN00026: 26 0.380740 0.435412 2.00000000 :BAN00027: 27 0.392102 0.452756 2.00000000 :BAN00028: 28 0.392102 0.481409 2.00000000 :BAN00029: 29 0.480349 0.535499 1.73874481 :BAN00030: 30 0.484423 0.550873 1.55033802 :BAN00031: 31 0.511870 0.563664 0.50327503 :BAN00032: 32 0.515379 0.615578 0.20764214 :BAN00033: 33 0.538004 0.626576 0.00000000 :BAN00034: 34 0.549011 0.626576 0.00000000 :BAN00035: 35 0.669466 0.854355 0.00000000 :BAN00036: 36 0.691046 0.863963 0.00000000 :BAN00037: 37 0.744491 0.920004 0.00000000 Energy to separate low and high energystates: -0.05561 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.52058 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.597278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3930 6.4697 5.6882 0.0360 2.1499 4.3197 0.0000 1.3125 1.0275 1.1164 2.2319 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0574 -0.5052 6.0463 -3.2892 0.0416 -0.5466 0.0061 -0.7894 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3354 0.1282 0.4234 0.2520 5.6466 0.4175 0.0299 0.2734 :VZZ001: EFG INSIDE SPHERE 1 = -5.695335 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.362296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2990 2.035610.0033 0.0214 0.6896 1.3461 0.0000 2.0019 2.0009 2.0039 3.9967 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2218 -0.4622 0.0081 -0.5432 9.9289 -2.4138 0.0004 -2.2470 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0773 0.1766 2.0275 0.1825 0.0746 0.3706 0.0211 0.4213 :VZZ002: EFG INSIDE SPHERE 2 = -3.722515 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.570607120 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.088209095 Ry :2S 001: 2S -59.085208908 Ry :2PP001: 2P* -50.776940922 Ry :2P 001: 2P -49.860382917 Ry :3S 001: 3S -5.803799025 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 7236.941 0.000 0.000 -7236.941 :1S 002: 1S -2322.849822388 Ry :2S 002: 2S -355.774361103 Ry :2PP002: 2P* -333.316710207 Ry :2P 002: 2P -313.135832825 Ry :3S 002: 3S -70.409331331 Ry :3PP002: 3P* -61.175357979 Ry :3P 002: 3P -57.410868410 Ry :3DD002: 3D* -41.131173022 Ry :3D 002: 3D -40.343363591 Ry :4S 002: 4S -11.452654533 Ry :4PP002: 4P* -8.273428022 Ry :4P 002: 4P -7.554506209 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.935811 0.000000 14881.013287 14885.949098 :RTO002: 2 118.373736 0.000000 226155.442520 226273.816256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0807830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.5966987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 49.3600873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99435 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.1784076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.6241524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.7866438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.8001817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 1.1270486 :DIS : CHARGE DISTANCE ( 1.1270486 for atom 2 spin 1) 0.9636152 :BIG check (qbig,qrms,qtot) 0.376D+00 0.691D+00 0.964D+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 7.23932 DISTAN 0.1480861 :CHARG: CLM CHARGE TOTAL 4.78717 DISTAN 0.2124143 :REDuction and DMIX in Broyd: 0.2456 0.0491 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.7063 Expected 0.6475 Next 0.6577 All 0.5836 :INFO : Bounds 0.217D+00 0.200D+00 0.152D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 5.035 RED 0.706 PRED 0.647 NEXT 0.658 :INFO : DMIXM and Projections 0.152D+00 0.658D+00 :DIRP : |BROYD|= 0.767D+00 |PRATT|= 0.705D+00 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.223D+01 |PRATT|= 0.204D+01 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.0595814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.5021956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9680137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.837391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1120.125 0.000 0.000 -1120.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -1120.125 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -1120.125000000 partial forces --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = -0.56837 *10**21 V / m**2 V20 TOT/SRF= -0.49222 0.05853 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.28418 0.00000 0.00000 0.28418 0.00000 0.00000 0.00000 0.28418 0.00000 0.00000 0.28418 0.00000 0.00000 0.00000 -0.56837 0.00000 0.00000 -0.56837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.10192E-01 :EFG002: EFG = -29.42577 *10**21 V / m**2 V20 TOT/SRF= -25.48347 0.00195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 14.71289 0.00000 0.00000 14.71289 0.00000 0.00000 0.00000 14.71289 0.00000 0.00000 14.71289 0.00000 0.00000 0.00000 -29.42577 0.00000 0.00000 -29.42577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5510.107 0.000 0.000 5510.107 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2271721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2271721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6746890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6746890E-03 :DEN : DENSITY INTEGRALS = -12807.465436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.34419 0.59273 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.05231 -0.34419 -0.70812 v5,v5c,v5x 0.08325 0.59273 -0.50948 :VZERY:v0,v0c,v0x -0.66475 0.00000 -0.66475 v5,v5c,v5x -0.66475 0.00000 -0.66475 :VZERX:v0,v0c,v0x -0.00398 0.63532 -0.63929 v5,v5c,v5x -0.00398 0.63532 -0.63929 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.490 E(TOP)= -3.440 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)= -2.2800 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)= -1.310 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4668595 -3.4668595 -3.4611786 -3.4594943 -3.4593902 :EIG00006: -3.4593902 -2.2635752 -2.2635657 -2.2629624 -2.2628436 :EIG00011: -2.2563761 -2.2563761 -2.2561101 -2.2561101 -2.2545561 :EIG00016: -2.2545286 -0.5132181 -0.4107853 -0.0058710 0.1760745 :EIG00021: 0.2059322 0.2059322 0.2505876 0.2728259 0.2728259 :EIG00026: 0.3154160 0.3511697 0.4180752 0.4180752 0.4248237 :EIG00031: 0.4451923 0.4716866 0.5924366 0.5924366 0.6729890 :EIG00036: 0.7823631 0.7840748 0.8388421 0.8485159 0.8485159 :EIG00041: 1.1174746 1.1276980 1.1336495 1.3202356 1.3202356 :EIG00046: 1.3452068 1.3757399 1.4018343 1.4018343 1.4363007 :EIG00051: 1.5263312 1.5263312 1.6057749 1.6727583 1.6798386 :EIG00056: 1.6798386 1.6911726 1.7099883 1.7414008 1.8524870 :EIG00061: 1.9064961 1.9064961 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.131495 0.209321 2.00000000 :BAN00023: 23 0.184707 0.255960 2.00000000 :BAN00024: 24 0.202234 0.299898 2.00000000 :BAN00025: 25 0.259074 0.332656 2.00000000 :BAN00026: 26 0.276337 0.344161 2.00000000 :BAN00027: 27 0.301382 0.361584 2.00000000 :BAN00028: 28 0.304065 0.419946 1.99754125 :BAN00029: 29 0.361173 0.424823 1.79969264 :BAN00030: 30 0.361525 0.433725 1.69962283 :BAN00031: 31 0.395192 0.486622 0.32012985 :BAN00032: 32 0.395937 0.493583 0.18301343 :BAN00033: 33 0.454230 0.592437 0.00000000 :BAN00034: 34 0.457028 0.592437 0.00000000 :BAN00035: 35 0.666691 0.855759 0.00000000 :BAN00036: 36 0.668426 0.859684 0.00000000 :BAN00037: 37 0.693457 0.906417 0.00000000 Energy to separate low and high energystates: -0.05587 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40761 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.520384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4201 6.4664 6.5916 0.0327 2.1448 4.3216 0.0000 1.4418 1.3638 1.2613 2.5245 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0755 -0.4652 6.0596 -3.4284 0.0543 -0.4891 0.0064 -0.7611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3445 0.1029 0.4069 0.2188 6.5372 0.3072 0.0262 0.2353 :VZZ001: EFG INSIDE SPHERE 1 = 0.296418 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.873791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2650 1.6117 9.9767 0.0176 0.5605 1.0511 0.0000 1.9958 1.9939 1.9947 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: 1.1560 -0.4208 0.0145 -0.4642 9.9204 -2.2586 0.0004 -2.1489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1089 0.1715 1.5972 0.1750 0.0563 0.2523 0.0174 0.3148 :VZZ002: EFG INSIDE SPHERE 2 = -9.870888 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -82.417896854 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.316877798 Ry :2S 001: 2S -59.283130371 Ry :2PP001: 2P* -50.978494981 Ry :2P 001: 2P -50.061588872 Ry :3S 001: 3S -5.954940597 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 6212.578 0.000 0.000 -6212.578 :1S 002: 1S -2322.497071214 Ry :2S 002: 2S -355.424944513 Ry :2PP002: 2P* -332.963725172 Ry :2P 002: 2P -312.783672690 Ry :3S 002: 3S -70.111027702 Ry :3PP002: 3P* -60.874604782 Ry :3P 002: 3P -57.113216925 Ry :3DD002: 3D* -40.825209945 Ry :3D 002: 3D -40.038378809 Ry :4S 002: 4S -11.266839060 Ry :4PP002: 4P* -8.093661436 Ry :4P 002: 4P -7.379739284 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.338350 0.000000 14882.439157 14887.777507 :RTO002: 2 113.342642 0.000000 226146.331191 226259.673834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2115779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.5198421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.8714163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99409 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.0595814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.5021956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9680137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2115793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.6802835 :DIS : CHARGE DISTANCE ( 0.6802835 for atom 2 spin 1) 0.4459314 :BIG check (qbig,qrms,qtot) 0.227D+00 0.356D+00 0.446D+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 7.16146 DISTAN 0.0895454 :CHARG: CLM CHARGE TOTAL 4.78700 DISTAN 0.1166026 :REDuction and DMIX in Broyd: 0.5099 0.1020 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.5775 Expected 0.6577 Next 0.4978 All 0.5551 :INFO : Bounds 0.274D+00 0.200D+00 0.201D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.711 RED 0.577 PRED 0.658 NEXT 0.498 :INFO : DMIXM and Projections 0.200D+00 0.498D+00 :DIRP : |BROYD|= 0.172D+01 |PRATT|= 0.525D+00 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.480D+01 |PRATT|= 0.148D+01 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3227612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3645796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9740398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.712571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 702.471 0.000 0.000 -702.471 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 -702.471 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 -702.471000000 partial forces --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.40307E+00 :EFG001: EFG = -1.31797 *10**21 V / m**2 V20 TOT/SRF= -1.14139 0.01802 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.65898 0.00000 0.00000 0.65898 0.00000 0.00000 0.00000 0.65898 0.00000 0.00000 0.65898 0.00000 0.00000 0.00000 -1.31797 0.00000 0.00000 -1.31797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.64424E-01 :EFG002: EFG = -15.09406 *10**21 V / m**2 V20 TOT/SRF= -13.07184 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 7.54703 0.00000 0.00000 7.54703 0.00000 0.00000 0.00000 7.54703 0.00000 0.00000 7.54703 0.00000 0.00000 0.00000 -15.09406 0.00000 0.00000 -15.09406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1369.400 0.000 0.000 1369.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2975288E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2975288E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2971799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2971799E-03 :DEN : DENSITY INTEGRALS = -12808.356372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44167 0.62494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.16862 -0.44167 -0.72695 v5,v5c,v5x 0.10723 0.62494 -0.51771 :VZERY:v0,v0c,v0x -0.68070 0.00000 -0.68070 v5,v5c,v5x -0.68070 0.00000 -0.68070 :VZERX:v0,v0c,v0x 0.00398 0.68088 -0.67691 v5,v5c,v5x 0.00398 0.68088 -0.67691 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5275 E(BOTTOM)= -3.550 E(TOP)= -3.505 LOCAL ORBITAL :E2_0001: E( 2)= 0.2750 E(BOTTOM)= 0.070 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2800 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)= -1.300 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: -3.5341823 -3.5341823 -3.5270155 -3.5270155 -3.5204823 :EIG00006: -3.5188849 -2.2596407 -2.2596182 -2.2587608 -2.2586722 :EIG00011: -2.2565610 -2.2565610 -2.2563067 -2.2563067 -2.2552579 :EIG00016: -2.2552179 -0.5025292 -0.3997385 -0.0052667 0.1464068 :EIG00021: 0.1827717 0.1827717 0.2014892 0.2678076 0.2678076 :EIG00026: 0.2812344 0.3142252 0.3663043 0.3833307 0.3833307 :EIG00031: 0.4097134 0.4450181 0.5801416 0.5801416 0.6806612 :EIG00036: 0.7819427 0.7827889 0.8499811 0.8499811 0.8535571 :EIG00041: 1.1202280 1.1347116 1.1396651 1.3267969 1.3267969 :EIG00046: 1.3549316 1.3886407 1.4164037 1.4164037 1.4491127 :EIG00051: 1.5322178 1.5322178 1.6282621 1.6828437 1.6907144 :EIG00056: 1.6907144 1.6970605 1.7140032 1.7537367 1.8548636 :EIG00061: 1.9139440 1.9139440 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.138742 0.199293 2.00000000 :BAN00023: 23 0.173253 0.217832 2.00000000 :BAN00024: 24 0.195163 0.285039 2.00000000 :BAN00025: 25 0.231451 0.285039 2.00000000 :BAN00026: 26 0.235099 0.318578 2.00000000 :BAN00027: 27 0.260309 0.321603 2.00000000 :BAN00028: 28 0.269117 0.366315 1.97339100 :BAN00029: 29 0.311767 0.388954 1.89057353 :BAN00030: 30 0.311767 0.406520 1.80581092 :BAN00031: 31 0.344732 0.463149 0.20760440 :BAN00032: 32 0.345081 0.473964 0.12262015 :BAN00033: 33 0.414597 0.580142 0.00000000 :BAN00034: 34 0.414597 0.580142 0.00000000 :BAN00035: 35 0.666744 0.856203 0.00000000 :BAN00036: 36 0.666744 0.862890 0.00000000 :BAN00037: 37 0.686216 0.907262 0.00000000 Energy to separate low and high energystates: -0.05527 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.36031 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.980699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4213 6.4348 7.0855 0.0300 2.1311 4.3036 0.0000 1.4985 1.5198 1.3521 2.7152 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0778 -0.4545 6.0609 -3.4918 0.0581 -0.4729 0.0064 -0.7559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3435 0.0989 0.3739 0.2054 7.0274 0.2641 0.0237 0.2162 :VZZ001: EFG INSIDE SPHERE 1 = 3.221887 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2668 1.4362 9.9705 0.0156 0.5038 0.9323 0.0000 1.9943 1.9922 1.9928 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: 1.1537 -0.4104 0.0136 -0.4559 9.9212 -2.2572 0.0002 -2.1002 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1130 0.1656 1.4225 0.1677 0.0494 0.2185 0.0156 0.2720 :VZZ002: EFG INSIDE SPHERE 2 = -10.864168 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -83.722413003 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.459922970 Ry :2S 001: 2S -59.381359936 Ry :2PP001: 2P* -51.083541160 Ry :2P 001: 2P -50.166079579 Ry :3S 001: 3S -6.021904767 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1818.601 0.000 0.000 -1818.601 :1S 002: 1S -2322.297562811 Ry :2S 002: 2S -355.317204148 Ry :2PP002: 2P* -332.845077617 Ry :2P 002: 2P -312.668929410 Ry :3S 002: 3S -70.059914483 Ry :3PP002: 3P* -60.821743289 Ry :3P 002: 3P -57.061875839 Ry :3DD002: 3D* -40.771420158 Ry :3D 002: 3D -39.985231553 Ry :4S 002: 4S -11.263817750 Ry :4PP002: 4P* -8.091123013 Ry :4P 002: 4P -7.378250783 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.384931 0.000000 14883.627954 14889.012885 :RTO002: 2 113.622413 0.000000 226136.854736 226250.477149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6550109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.9801821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.6894011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99418 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3227612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3645796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9740398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5943496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2589593 :DIS : CHARGE DISTANCE ( 0.5943496 for atom 1 spin 1) 0.4266544 :BIG check (qbig,qrms,qtot) 0.198D+00 0.324D+00 0.427D+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 7.07446 DISTAN 0.0252705 :CHARG: CLM CHARGE TOTAL 4.78455 DISTAN 0.1129073 :REDuction and DMIX in Broyd: 0.5260 0.1052 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.7132 Expected 0.4978 Next 0.0834 All 0.9099 :INFO : Bounds 0.220D+00 0.200D+00 0.120D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.750 RED 0.713 PRED 0.498 NEXT 0.083 :INFO : DMIXM and Projections 0.200D+00 0.834D-01 :DIRP : |BROYD|= 0.823D+00 |PRATT|= 0.149D+00 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.249D+01 |PRATT|= 0.135D+01 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.4326633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3643756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9192928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.846698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 449.201 0.000 0.000 -449.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -449.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -449.201000000 partial forces --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43497E+00 :EFG001: EFG = -0.09287 *10**21 V / m**2 V20 TOT/SRF= -0.08043 0.03179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04644 0.00000 0.00000 0.04644 0.00000 0.00000 0.00000 0.04644 0.00000 0.00000 0.04644 0.00000 0.00000 0.00000 -0.09287 0.00000 0.00000 -0.09287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.74332E-01 :EFG002: EFG = -8.47772 *10**21 V / m**2 V20 TOT/SRF= -7.34193 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.23886 0.00000 0.00000 4.23886 0.00000 0.00000 0.00000 4.23886 0.00000 0.00000 4.23886 0.00000 0.00000 0.00000 -8.47772 0.00000 0.00000 -8.47772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.878 0.000 0.000 -809.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4284584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4284584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5388080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5388080E-03 :DEN : DENSITY INTEGRALS = -12808.149837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.42838 0.61466 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.16150 -0.42838 -0.73312 v5,v5c,v5x 0.08871 0.61466 -0.52596 :VZERY:v0,v0c,v0x -0.68723 0.00000 -0.68723 v5,v5c,v5x -0.68723 0.00000 -0.68723 :VZERX:v0,v0c,v0x 0.00273 0.70208 -0.69934 v5,v5c,v5x 0.00273 0.70208 -0.69934 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4475 E(BOTTOM)= -3.470 E(TOP)= -3.425 LOCAL ORBITAL :E2_0001: E( 2)= 0.3450 E(BOTTOM)= 0.130 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Te :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.3300 E(BOTTOM)= -2.440 E(TOP)= -2.220 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4521503 -3.4521503 -3.4447273 -3.4447273 -3.4416118 :EIG00006: -3.4399428 -2.3098754 -2.3098456 -2.3089352 -2.3088607 :EIG00011: -2.3080893 -2.3080893 -2.3078508 -2.3078508 -2.3069102 :EIG00016: -2.3068605 -0.5073578 -0.4081384 0.0045737 0.1898566 :EIG00021: 0.2240753 0.2240753 0.2686869 0.2856907 0.2856907 :EIG00026: 0.3365782 0.3764561 0.4354597 0.4354597 0.4427810 :EIG00031: 0.4450818 0.4876206 0.5975657 0.5975657 0.6871991 :EIG00036: 0.8030005 0.8051060 0.8652973 0.8652973 0.8662604 :EIG00041: 1.1337127 1.1465638 1.1522177 1.3427000 1.3427000 :EIG00046: 1.3443432 1.3887015 1.4156650 1.4156650 1.4539179 :EIG00051: 1.5369040 1.5369040 1.6280951 1.6871776 1.6953574 :EIG00056: 1.6953574 1.7120221 1.7244419 1.7573840 1.8633330 :EIG00061: 1.9270925 1.9270925 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.143943 0.226065 2.00000000 :BAN00023: 23 0.198792 0.274064 2.00000000 :BAN00024: 24 0.207887 0.315207 2.00000000 :BAN00025: 25 0.277222 0.351218 2.00000000 :BAN00026: 26 0.295975 0.359245 2.00000000 :BAN00027: 27 0.321012 0.382158 2.00000000 :BAN00028: 28 0.324553 0.436205 1.99880279 :BAN00029: 29 0.382071 0.442776 1.79021436 :BAN00030: 30 0.382071 0.450567 1.69751365 :BAN00031: 31 0.414644 0.499211 0.32699160 :BAN00032: 32 0.415821 0.505138 0.18646263 :BAN00033: 33 0.470153 0.597566 0.00000000 :BAN00034: 34 0.474055 0.597566 0.00000000 :BAN00035: 35 0.681945 0.862771 0.00000000 :BAN00036: 36 0.686747 0.874163 0.00000000 :BAN00037: 37 0.711453 0.923858 0.00000000 Energy to separate low and high energystates: -0.04543 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.42559 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.429395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4090 6.4532 6.5259 0.0320 2.1405 4.3127 0.0000 1.4163 1.3662 1.2740 2.4692 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0679 -0.4617 6.0533 -3.4153 0.0494 -0.4910 0.0061 -0.7643 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3412 0.1160 0.3998 0.2330 6.4764 0.3269 0.0260 0.2504 :VZZ001: EFG INSIDE SPHERE 1 = 2.029915 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.976671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2828 1.6974 9.9766 0.0173 0.5907 1.1065 0.0000 1.9962 1.9944 1.9953 3.9908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1897 -0.4183 0.0091 -0.4862 9.9241 -2.3083 0.0001 -1.9870 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0930 0.1778 1.6883 0.1883 0.0524 0.2774 0.0171 0.3342 :VZZ002: EFG INSIDE SPHERE 2 = -10.890596 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999986 :SUM : SUM OF EIGENVALUES = -82.810805767 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.359402128 Ry :2S 001: 2S -59.267003645 Ry :2PP001: 2P* -50.970978407 Ry :2P 001: 2P -50.053399953 Ry :3S 001: 3S -5.938077186 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 423.603 0.000 0.000 423.603 :1S 002: 1S -2322.297525914 Ry :2S 002: 2S -355.360246897 Ry :2PP002: 2P* -332.883930649 Ry :2P 002: 2P -312.709416291 Ry :3S 002: 3S -70.116783080 Ry :3PP002: 3P* -60.878418850 Ry :3P 002: 3P -57.118550944 Ry :3DD002: 3D* -40.829020768 Ry :3D 002: 3D -40.042903843 Ry :4S 002: 4S -11.321599990 Ry :4PP002: 4P* -8.147744434 Ry :4P 002: 4P -7.434276625 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.212292 0.000000 14883.155021 14888.367313 :RTO002: 2 115.776106 0.000000 226134.342047 226250.118153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.1877865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4288616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9743650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99424 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.4326633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3643756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9192928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0639255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0595485 :DIS : CHARGE DISTANCE ( 0.0639255 for atom 1 spin 1) 0.0617370 :BIG check (qbig,qrms,qtot) 0.213D-01 0.437D-01 0.617D-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 7.02787 DISTAN 0.0154428 :CHARG: CLM CHARGE TOTAL 4.78557 DISTAN 0.0126447 :REDuction and DMIX in Broyd: 0.9838 0.1968 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 0.4393 Expected 0.0834 Next 0.5669 All 0.1270 :INFO : Bounds 0.400D+00 0.200D+00 0.176D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 4.258 RED 0.439 PRED 0.083 NEXT 0.567 :INFO : DMIXM and Projections 0.176D+00 0.567D+00 :DIRP : |BROYD|= 0.729D-01 |PRATT|= 0.722D-01 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.151D+00 |PRATT|= 0.151D+00 ANGLE= 62.6 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3973542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3621641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9391588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.799650 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 386.275 0.000 0.000 -386.275 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 -386.275 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 -386.275000000 partial forces --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.43482E+00 :EFG001: EFG = -0.12979 *10**21 V / m**2 V20 TOT/SRF= -0.11240 0.03465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06489 0.00000 0.00000 0.06489 0.00000 0.00000 0.00000 0.06489 0.00000 0.00000 0.06489 0.00000 0.00000 0.00000 -0.12979 0.00000 0.00000 -0.12979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.77396E-01 :EFG002: EFG = -9.14049 *10**21 V / m**2 V20 TOT/SRF= -7.91589 0.00468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.57024 0.00000 0.00000 4.57024 0.00000 0.00000 0.00000 4.57024 0.00000 0.00000 4.57024 0.00000 0.00000 0.00000 -9.14049 0.00000 0.00000 -9.14049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 465.498 0.000 0.000 -465.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4311291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4311291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5189544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5189544E-03 :DEN : DENSITY INTEGRALS = -12809.779105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.42660 0.61214 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.15926 -0.42660 -0.73266 v5,v5c,v5x 0.08922 0.61214 -0.52292 :VZERY:v0,v0c,v0x -0.68624 0.00000 -0.68624 v5,v5c,v5x -0.68624 0.00000 -0.68624 :VZERX:v0,v0c,v0x 0.00380 0.70173 -0.69793 v5,v5c,v5x 0.00380 0.70173 -0.69793 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4500 E(BOTTOM)= -3.475 E(TOP)= -3.425 LOCAL ORBITAL :E2_0001: E( 2)= 0.3450 E(BOTTOM)= 0.130 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT 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)= -1.310 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4533245 -3.4533245 -3.4459061 -3.4459061 -3.4433342 :EIG00006: -3.4416672 -2.2954691 -2.2954417 -2.2945078 -2.2944322 :EIG00011: -2.2933181 -2.2933181 -2.2930738 -2.2930738 -2.2920318 :EIG00016: -2.2919849 -0.5032702 -0.4032130 0.0067376 0.1908973 :EIG00021: 0.2248232 0.2248232 0.2680093 0.2881332 0.2881332 :EIG00026: 0.3358116 0.3752071 0.4347423 0.4347423 0.4418173 :EIG00031: 0.4478493 0.4865467 0.5996866 0.5996866 0.6893277 :EIG00036: 0.8032305 0.8058825 0.8665822 0.8665822 0.8668385 :EIG00041: 1.1347247 1.1467962 1.1526581 1.3431945 1.3431945 :EIG00046: 1.3479157 1.3904179 1.4176604 1.4176604 1.4559975 :EIG00051: 1.5393721 1.5393721 1.6284707 1.6885997 1.6965923 :EIG00056: 1.6965923 1.7133427 1.7262373 1.7592600 1.8651513 :EIG00061: 1.9272001 1.9272001 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.146225 0.226802 2.00000000 :BAN00023: 23 0.200291 0.273394 2.00000000 :BAN00024: 24 0.210622 0.317222 2.00000000 :BAN00025: 25 0.276542 0.350344 2.00000000 :BAN00026: 26 0.295284 0.359684 2.00000000 :BAN00027: 27 0.320254 0.381294 2.00000000 :BAN00028: 28 0.323793 0.435511 1.99870123 :BAN00029: 29 0.381092 0.441812 1.79355463 :BAN00030: 30 0.381092 0.450318 1.69940960 :BAN00031: 31 0.413398 0.499834 0.32428445 :BAN00032: 32 0.414609 0.505947 0.18405009 :BAN00033: 33 0.469930 0.599687 0.00000000 :BAN00034: 34 0.473345 0.599687 0.00000000 :BAN00035: 35 0.683201 0.864471 0.00000000 :BAN00036: 36 0.687026 0.876307 0.00000000 :BAN00037: 37 0.711833 0.924921 0.00000000 Energy to separate low and high energystates: -0.04326 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.42479 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.457527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4103 6.4532 6.5530 0.0318 2.1404 4.3126 0.0000 1.4216 1.3678 1.2761 2.4874 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0686 -0.4571 6.0539 -3.4163 0.0499 -0.4856 0.0061 -0.7614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3415 0.1178 0.3992 0.2344 6.5031 0.3261 0.0257 0.2516 :VZZ001: EFG INSIDE SPHERE 1 = 1.744067 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.952672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2792 1.6779 9.9757 0.0171 0.5841 1.0937 0.0000 1.9960 1.9941 1.9950 3.9906 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1851 -0.4134 0.0091 -0.4800 9.9234 -2.2936 0.0001 -1.9735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0941 0.1803 1.6686 0.1902 0.0523 0.2770 0.0170 0.3337 :VZZ002: EFG INSIDE SPHERE 2 = -10.806427 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -82.501526232 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.357697604 Ry :2S 001: 2S -59.268722833 Ry :2PP001: 2P* -50.972352489 Ry :2P 001: 2P -50.054804643 Ry :3S 001: 3S -5.939518136 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 115.929 0.000 0.000 115.929 :1S 002: 1S -2322.277820705 Ry :2S 002: 2S -355.340656944 Ry :2PP002: 2P* -332.864334623 Ry :2P 002: 2P -312.689825373 Ry :3S 002: 3S -70.097635176 Ry :3PP002: 3P* -60.859251851 Ry :3P 002: 3P -57.099413315 Ry :3DD002: 3D* -40.809805450 Ry :3D 002: 3D -40.023697907 Ry :4S 002: 4S -11.304951712 Ry :4PP002: 4P* -8.131444889 Ry :4P 002: 4P -7.418238266 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.230988 0.000000 14883.118140 14888.349129 :RTO002: 2 115.248534 0.000000 226134.058443 226249.306977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.1795299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4569954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9503535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3973542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3621641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9391588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0854377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0367150 :DIS : CHARGE DISTANCE ( 0.0854377 for atom 1 spin 1) 0.0610764 :BIG check (qbig,qrms,qtot) 0.285D-01 0.465D-01 0.611D-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 7.10563 DISTAN 0.0107484 :CHARG: CLM CHARGE TOTAL 4.78572 DISTAN 0.0151091 :REDuction and DMIX in Broyd: 0.9850 0.1970 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.9778 Expected 0.5669 Next 0.1844 All 1.1069 :INFO : Bounds 0.159D+00 0.200D+00 0.542D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 4.078 RED 0.978 PRED 0.567 NEXT 0.184 :INFO : DMIXM and Projections 0.159D+00 0.184D+00 :DIRP : |BROYD|= 0.205D+00 |PRATT|= 0.435D-01 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.376D+00 |PRATT|= 0.149D+00 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.3167165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3719731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9696686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.799250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 349.569 0.000 0.000 -349.569 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -349.569 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -349.569000000 partial forces --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44104E+00 :EFG001: EFG = 0.60896 *10**21 V / m**2 V20 TOT/SRF= 0.52737 0.04644 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30448 0.00000 0.00000 -0.30448 0.00000 0.00000 0.00000 -0.30448 0.00000 0.00000 -0.30448 0.00000 0.00000 0.00000 0.60896 0.00000 0.00000 0.60896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.82315E-01 :EFG002: EFG = -9.78897 *10**21 V / m**2 V20 TOT/SRF= -8.47750 -0.00139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.89449 0.00000 0.00000 4.89449 0.00000 0.00000 0.00000 4.89449 0.00000 0.00000 4.89449 0.00000 0.00000 0.00000 -9.78897 0.00000 0.00000 -9.78897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 295.012 0.000 0.000 295.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4597824E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4597824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5297542E-03 :DEN : DENSITY INTEGRALS = -12810.431700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.41029 0.60116 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.14246 -0.41029 -0.73217 v5,v5c,v5x 0.08709 0.60116 -0.51407 :VZERY:v0,v0c,v0x -0.68384 0.00000 -0.68384 v5,v5c,v5x -0.68384 0.00000 -0.68384 :VZERX:v0,v0c,v0x 0.00535 0.70290 -0.69755 v5,v5c,v5x 0.00535 0.70290 -0.69755 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4325 E(BOTTOM)= -3.455 E(TOP)= -3.410 LOCAL ORBITAL :E2_0001: E( 2)= 0.3600 E(BOTTOM)= 0.140 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)= -1.310 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4352121 -3.4352121 -3.4293040 -3.4277564 -3.4277564 :EIG00006: -3.4276284 -2.2902298 -2.2902054 -2.2892166 -2.2891354 :EIG00011: -2.2876092 -2.2876092 -2.2873616 -2.2873616 -2.2861486 :EIG00016: -2.2861056 -0.4994753 -0.3991821 0.0121221 0.2024072 :EIG00021: 0.2339302 0.2339302 0.2837832 0.2932814 0.2932814 :EIG00026: 0.3466867 0.3862041 0.4466783 0.4466783 0.4527687 :EIG00031: 0.4592266 0.5042086 0.6067046 0.6067046 0.6931766 :EIG00036: 0.8071011 0.8116516 0.8686696 0.8720718 0.8720718 :EIG00041: 1.1386393 1.1501423 1.1565129 1.3466252 1.3466252 :EIG00046: 1.3513687 1.3912628 1.4196519 1.4196519 1.4586325 :EIG00051: 1.5435014 1.5435014 1.6292067 1.6906610 1.6984962 :EIG00056: 1.6984962 1.7174509 1.7308814 1.7629758 1.8696833 :EIG00061: 1.9303303 1.9303303 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.148208 0.236114 2.00000000 :BAN00023: 23 0.208435 0.289021 2.00000000 :BAN00024: 24 0.216567 0.324294 2.00000000 :BAN00025: 25 0.287516 0.365253 2.00000000 :BAN00026: 26 0.308561 0.368433 2.00000000 :BAN00027: 27 0.333015 0.393168 2.00000000 :BAN00028: 28 0.333935 0.446678 1.99944304 :BAN00029: 29 0.395988 0.459171 1.79826344 :BAN00030: 30 0.396074 0.461357 1.64815559 :BAN00031: 31 0.427168 0.509544 0.35933882 :BAN00032: 32 0.428501 0.515412 0.19479912 :BAN00033: 33 0.480532 0.606705 0.00000000 :BAN00034: 34 0.485251 0.606705 0.00000000 :BAN00035: 35 0.688072 0.868247 0.00000000 :BAN00036: 36 0.691805 0.881121 0.00000000 :BAN00037: 37 0.718887 0.929812 0.00000000 Energy to separate low and high energystates: -0.03788 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.43891 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.375124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4083 6.4554 6.4698 0.0320 2.1419 4.3134 0.0000 1.4158 1.3202 1.2561 2.4779 0.0000 Q-s-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 -0.4530 6.0533 -3.4001 0.0489 -0.4830 0.0061 -0.7584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3407 0.1243 0.4022 0.2422 6.4210 0.3396 0.0260 0.2603 :VZZ001: EFG INSIDE SPHERE 1 = -0.000060 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.981874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2776 1.7075 9.9766 0.0174 0.5927 1.1150 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1858 -0.4093 0.0090 -0.4781 9.9233 -2.2880 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: 0.0918 0.1865 1.6986 0.1964 0.0534 0.2904 0.0171 0.3471 :VZZ002: EFG INSIDE SPHERE 2 = -10.096729 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.939205764 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.337703110 Ry :2S 001: 2S -59.250602150 Ry :2PP001: 2P* -50.954084656 Ry :2P 001: 2P -50.036550894 Ry :3S 001: 3S -5.922400792 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 488.273 0.000 0.000 -488.273 :1S 002: 1S -2322.296874147 Ry :2S 002: 2S -355.353936637 Ry :2PP002: 2P* -332.878869295 Ry :2P 002: 2P -312.703991879 Ry :3S 002: 3S -70.100393653 Ry :3PP002: 3P* -60.862449016 Ry :3P 002: 3P -57.102211975 Ry :3DD002: 3D* -40.813812128 Ry :3D 002: 3D -40.027558012 Ry :4S 002: 4S -11.300407350 Ry :4PP002: 4P* -8.126656599 Ry :4P 002: 4P -7.413227442 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.204066 0.000000 14883.039643 14888.243709 :RTO002: 2 114.908330 0.000000 226135.212573 226250.120904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2859364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3745876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9795552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99422 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.3167165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3719731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9696686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0217043 :DIS : CHARGE DISTANCE ( 0.0217043 for atom 2 spin 1) 0.0145751 :BIG check (qbig,qrms,qtot) 0.723D-02 0.115D-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 7.28222 DISTAN 0.0040225 :CHARG: CLM CHARGE TOTAL 4.78585 DISTAN 0.0028087 :REDuction and DMIX in Broyd: 1.0713 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.2955 Expected 0.1844 Next 0.4818 All 0.2049 :INFO : Bounds 0.319D+00 0.200D+00 0.208D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 0.295 PRED 0.184 NEXT 0.482 :INFO : DMIXM and Projections 0.200D+00 0.482D+00 :DIRP : |BROYD|= 0.701D-01 |PRATT|= 0.185D-01 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.151D+00 |PRATT|= 0.381D-01 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2983397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3718180 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9790122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 193.261 0.000 0.000 -193.261 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -193.261 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -193.261000000 partial forces --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44205E+00 :EFG001: EFG = 0.55955 *10**21 V / m**2 V20 TOT/SRF= 0.48459 0.04738 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27978 0.00000 0.00000 -0.27978 0.00000 0.00000 0.00000 -0.27978 0.00000 0.00000 -0.27978 0.00000 0.00000 0.00000 0.55955 0.00000 0.00000 0.55955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.84854E-01 :EFG002: EFG = -9.75184 *10**21 V / m**2 V20 TOT/SRF= -8.44534 -0.00179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.87592 0.00000 0.00000 4.87592 0.00000 0.00000 0.00000 4.87592 0.00000 0.00000 4.87592 0.00000 0.00000 0.00000 -9.75184 0.00000 0.00000 -9.75184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 494.790 0.000 0.000 494.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4735155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4735155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5405346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5405346E-03 :DEN : DENSITY INTEGRALS = -12810.306341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40877 0.59933 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.14069 -0.40877 -0.73192 v5,v5c,v5x 0.08829 0.59933 -0.51104 :VZERY:v0,v0c,v0x -0.68316 0.00000 -0.68316 v5,v5c,v5x -0.68316 0.00000 -0.68316 :VZERX:v0,v0c,v0x 0.00580 0.70398 -0.69818 v5,v5c,v5x 0.00580 0.70398 -0.69818 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4325 E(BOTTOM)= -3.455 E(TOP)= -3.410 LOCAL ORBITAL :E2_0001: E( 2)= 0.3600 E(BOTTOM)= 0.140 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: -3.4344083 -3.4344083 -3.4285240 -3.4269543 -3.4269543 :EIG00006: -3.4268488 -2.2894867 -2.2894626 -2.2884515 -2.2883684 :EIG00011: -2.2868795 -2.2868795 -2.2866320 -2.2866320 -2.2853959 :EIG00016: -2.2853538 -0.4983172 -0.3980271 0.0133859 0.2035226 :EIG00021: 0.2349114 0.2349114 0.2847998 0.2943103 0.2943103 :EIG00026: 0.3476259 0.3870686 0.4475200 0.4475200 0.4539509 :EIG00031: 0.4601251 0.5050472 0.6075843 0.6075843 0.6941479 :EIG00036: 0.8081367 0.8124632 0.8695676 0.8732188 0.8732188 :EIG00041: 1.1395759 1.1511316 1.1578876 1.3475720 1.3475720 :EIG00046: 1.3530025 1.3919583 1.4207090 1.4207090 1.4594960 :EIG00051: 1.5445491 1.5445491 1.6303407 1.6916256 1.6993576 :EIG00056: 1.6993576 1.7184464 1.7320151 1.7640751 1.8707641 :EIG00061: 1.9314220 1.9314220 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149203 0.237100 2.00000000 :BAN00023: 23 0.209539 0.290032 2.00000000 :BAN00024: 24 0.217779 0.325335 2.00000000 :BAN00025: 25 0.288547 0.366188 2.00000000 :BAN00026: 26 0.309566 0.369394 2.00000000 :BAN00027: 27 0.333909 0.394070 2.00000000 :BAN00028: 28 0.334819 0.447844 1.99942830 :BAN00029: 29 0.396922 0.460070 1.79868446 :BAN00030: 30 0.397011 0.462221 1.64779354 :BAN00031: 31 0.428042 0.510488 0.35946874 :BAN00032: 32 0.429360 0.516407 0.19462496 :BAN00033: 33 0.481419 0.607584 0.00000000 :BAN00034: 34 0.486123 0.607584 0.00000000 :BAN00035: 35 0.689180 0.869307 0.00000000 :BAN00036: 36 0.692656 0.882015 0.00000000 :BAN00037: 37 0.719976 0.930889 0.00000000 Energy to separate low and high energystates: -0.03661 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.43980 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.375704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4082 6.4551 6.4711 0.0320 2.1419 4.3132 0.0000 1.4161 1.3197 1.2564 2.4790 0.0000 Q-s-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 -0.4518 6.0533 -3.3992 0.0490 -0.4818 0.0061 -0.7571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3404 0.1255 0.4018 0.2433 6.4222 0.3406 0.0260 0.2614 :VZZ001: EFG INSIDE SPHERE 1 = -0.028073 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.981208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7071 9.9766 0.0174 0.5924 1.1146 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4764 9.9234 -2.2873 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: 0.0918 0.1878 1.6981 0.1974 0.0534 0.2913 0.0171 0.3481 :VZZ002: EFG INSIDE SPHERE 2 = -10.038753 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.885984038 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.338443895 Ry :2S 001: 2S -59.251361339 Ry :2PP001: 2P* -50.954897480 Ry :2P 001: 2P -50.037359044 Ry :3S 001: 3S -5.921649925 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 630.724 0.000 0.000 -630.724 :1S 002: 1S -2322.302644157 Ry :2S 002: 2S -355.358510161 Ry :2PP002: 2P* -332.883748914 Ry :2P 002: 2P -312.708785027 Ry :3S 002: 3S -70.102186799 Ry :3PP002: 3P* -60.864361683 Ry :3P 002: 3P -57.104016749 Ry :3DD002: 3D* -40.815959324 Ry :3D 002: 3D -40.029665889 Ry :4S 002: 4S -11.300239609 Ry :4PP002: 4P* -8.126368459 Ry :4P 002: 4P -7.412844792 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.201399 0.000000 14883.060908 14888.262308 :RTO002: 2 114.845132 0.000000 226135.530589 226250.375721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2861072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3751690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9788905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2983397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3718180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9790122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0049999 :DIS : CHARGE DISTANCE ( 0.0049999 for atom 2 spin 1) 0.0041203 :BIG check (qbig,qrms,qtot) 0.167D-02 0.298D-02 0.412D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.34741 DISTAN 0.0014838 :CHARG: CLM CHARGE TOTAL 4.78588 DISTAN 0.0009613 :REDuction and DMIX in Broyd: 1.0918 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.3558 Expected 0.4818 Next 0.5208 All 0.3479 :INFO : Bounds 0.400D+00 0.200D+00 0.192D+00 0.192D+00 :DIRM : MEMORY 8/8 RESCALE 3.386 RED 0.356 PRED 0.482 NEXT 0.521 :INFO : DMIXM and Projections 0.192D+00 0.521D+00 :DIRP : |BROYD|= 0.224D-01 |PRATT|= 0.600D-02 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.453D-01 |PRATT|= 0.125D-01 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.192 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2919045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3723720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9816758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 135.934 0.000 0.000 -135.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -135.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -135.934000000 partial forces --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = 0.32240 *10**21 V / m**2 V20 TOT/SRF= 0.27920 0.04712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16120 0.00000 0.00000 -0.16120 0.00000 0.00000 0.00000 -0.16120 0.00000 0.00000 -0.16120 0.00000 0.00000 0.00000 0.32240 0.00000 0.00000 0.32240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85499E-01 :EFG002: EFG = -9.88426 *10**21 V / m**2 V20 TOT/SRF= -8.56002 -0.00156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.94213 0.00000 0.00000 4.94213 0.00000 0.00000 0.00000 4.94213 0.00000 0.00000 4.94213 0.00000 0.00000 0.00000 -9.88426 0.00000 0.00000 -9.88426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 575.982 0.000 0.000 575.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4760143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4760143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5343303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5343303E-03 :DEN : DENSITY INTEGRALS = -12810.313949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40809 0.59865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13969 -0.40809 -0.73160 v5,v5c,v5x 0.08888 0.59865 -0.50977 :VZERY:v0,v0c,v0x -0.68284 0.00000 -0.68284 v5,v5c,v5x -0.68284 0.00000 -0.68284 :VZERX:v0,v0c,v0x 0.00596 0.70418 -0.69821 v5,v5c,v5x 0.00596 0.70418 -0.69821 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4325 E(BOTTOM)= -3.455 E(TOP)= -3.410 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)= -2.3050 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: -3.4343217 -3.4343217 -3.4276422 -3.4268674 -3.4268674 :EIG00006: -3.4259658 -2.2891941 -2.2891698 -2.2881486 -2.2880644 :EIG00011: -2.2865881 -2.2865881 -2.2863393 -2.2863393 -2.2850981 :EIG00016: -2.2850561 -0.4980222 -0.3977304 0.0137026 0.2036340 :EIG00021: 0.2352818 0.2352818 0.2848424 0.2945946 0.2945946 :EIG00026: 0.3481936 0.3876440 0.4479575 0.4479575 0.4542798 :EIG00031: 0.4600969 0.5050073 0.6079205 0.6079205 0.6944564 :EIG00036: 0.8085912 0.8125810 0.8699063 0.8734521 0.8734521 :EIG00041: 1.1397480 1.1513629 1.1584448 1.3478135 1.3478135 :EIG00046: 1.3536335 1.3920087 1.4209831 1.4209831 1.4596899 :EIG00051: 1.5446105 1.5446105 1.6309090 1.6919750 1.6995018 :EIG00056: 1.6995018 1.7185845 1.7317845 1.7643029 1.8708713 :EIG00061: 1.9314504 1.9314504 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149507 0.237460 2.00000000 :BAN00023: 23 0.209901 0.290083 2.00000000 :BAN00024: 24 0.218114 0.325644 2.00000000 :BAN00025: 25 0.288830 0.366361 2.00000000 :BAN00026: 26 0.309862 0.369647 2.00000000 :BAN00027: 27 0.334227 0.394576 2.00000000 :BAN00028: 28 0.335178 0.448172 1.99941699 :BAN00029: 29 0.397288 0.460042 1.79690189 :BAN00030: 30 0.397288 0.462629 1.65195712 :BAN00031: 31 0.428476 0.510823 0.35718828 :BAN00032: 32 0.429829 0.516668 0.19453571 :BAN00033: 33 0.481847 0.607920 0.00000000 :BAN00034: 34 0.486540 0.607920 0.00000000 :BAN00035: 35 0.689540 0.869663 0.00000000 :BAN00036: 36 0.693008 0.882229 0.00000000 :BAN00037: 37 0.720233 0.931143 0.00000000 Energy to separate low and high energystates: -0.03630 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44005 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.375373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4082 6.4550 6.4708 0.0320 2.1419 4.3132 0.0000 1.4143 1.3248 1.2580 2.4739 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0678 -0.4514 6.0533 -3.3989 0.0490 -0.4814 0.0061 -0.7566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3403 0.1258 0.4018 0.2435 6.4219 0.3409 0.0260 0.2617 :VZZ001: EFG INSIDE SPHERE 1 = 0.321296 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.981272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2773 1.7073 9.9766 0.0174 0.5924 1.1148 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1852 -0.4078 0.0091 -0.4759 9.9234 -2.2870 0.0002 -2.1178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0918 0.1881 1.6983 0.1977 0.0534 0.2915 0.0171 0.3484 :VZZ002: EFG INSIDE SPHERE 2 = -10.055571 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -81.867456050 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.336795513 Ry :2S 001: 2S -59.250961173 Ry :2PP001: 2P* -50.954360483 Ry :2P 001: 2P -50.036833947 Ry :3S 001: 3S -5.921309806 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 702.100 0.000 0.000 -702.100 :1S 002: 1S -2322.304073400 Ry :2S 002: 2S -355.359329942 Ry :2PP002: 2P* -332.884660672 Ry :2P 002: 2P -312.709666989 Ry :3S 002: 3S -70.102441521 Ry :3PP002: 3P* -60.864639003 Ry :3P 002: 3P -57.104273654 Ry :3DD002: 3D* -40.816263100 Ry :3D 002: 3D -40.029962264 Ry :4S 002: 4S -11.300071714 Ry :4PP002: 4P* -8.126174776 Ry :4P 002: 4P -7.412630618 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200867 0.000000 14883.044924 14888.245790 :RTO002: 2 114.822890 0.000000 226135.618223 226250.441113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2866390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3748378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9789560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2919045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3723720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9816758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036053 :DIS : CHARGE DISTANCE ( 0.0036053 for atom 2 spin 1) 0.0026721 :BIG check (qbig,qrms,qtot) 0.120D-02 0.200D-02 0.267D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.36625 DISTAN 0.0008084 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0005725 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.5707 Expected 0.5208 Next 0.5411 All 0.5852 :INFO : Bounds 0.328D+00 0.200D+00 0.185D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 3.182 RED 0.571 PRED 0.521 NEXT 0.541 :INFO : DMIXM and Projections 0.185D+00 0.541D+00 :DIRP : |BROYD|= 0.990D-02 |PRATT|= 0.296D-02 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.215D-01 |PRATT|= 0.693D-02 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2935604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3731296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9800902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 126.118 0.000 0.000 -126.118 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -126.118 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -126.118000000 partial forces --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44229E+00 :EFG001: EFG = 0.30247 *10**21 V / m**2 V20 TOT/SRF= 0.26194 0.04714 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15123 0.00000 0.00000 -0.15123 0.00000 0.00000 0.00000 -0.15123 0.00000 0.00000 -0.15123 0.00000 0.00000 0.00000 0.30247 0.00000 0.00000 0.30247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85099E-01 :EFG002: EFG = -9.95458 *10**21 V / m**2 V20 TOT/SRF= -8.62092 -0.00136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.97729 0.00000 0.00000 4.97729 0.00000 0.00000 0.00000 4.97729 0.00000 0.00000 4.97729 0.00000 0.00000 0.00000 -9.95458 0.00000 0.00000 -9.95458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.350 0.000 0.000 541.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4746565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4746565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5287960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5287960E-03 :DEN : DENSITY INTEGRALS = -12810.333518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40742 0.59849 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13891 -0.40742 -0.73149 v5,v5c,v5x 0.08870 0.59849 -0.50978 :VZERY:v0,v0c,v0x -0.68283 0.00000 -0.68283 v5,v5c,v5x -0.68283 0.00000 -0.68283 :VZERX:v0,v0c,v0x 0.00587 0.70409 -0.69822 v5,v5c,v5x 0.00587 0.70409 -0.69822 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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)= -1.310 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 491LOs: 54 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4336988 -3.4336988 -3.4269237 -3.4262480 -3.4262480 :EIG00006: -3.4252478 -2.2898466 -2.2898223 -2.2887979 -2.2887140 :EIG00011: -2.2872460 -2.2872460 -2.2869974 -2.2869974 -2.2857574 :EIG00016: -2.2857151 -0.4983280 -0.3980869 0.0135626 0.2037825 :EIG00021: 0.2354568 0.2354568 0.2852861 0.2944578 0.2944578 :EIG00026: 0.3486046 0.3881104 0.4483998 0.4483998 0.4540825 :EIG00031: 0.4606237 0.5055570 0.6079341 0.6079341 0.6944087 :EIG00036: 0.8086757 0.8126845 0.8698429 0.8733914 0.8733914 :EIG00041: 1.1397241 1.1513813 1.1585066 1.3477941 1.3477941 :EIG00046: 1.3534315 1.3917895 1.4208160 1.4208160 1.4595171 :EIG00051: 1.5444442 1.5444442 1.6309673 1.6918425 1.6993629 :EIG00056: 1.6993629 1.7185874 1.7317004 1.7642522 1.8707868 :EIG00061: 1.9315020 1.9315020 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149288 0.237638 2.00000000 :BAN00023: 23 0.209952 0.290524 2.00000000 :BAN00024: 24 0.217944 0.325617 2.00000000 :BAN00025: 25 0.288673 0.366835 2.00000000 :BAN00026: 26 0.310282 0.369812 2.00000000 :BAN00027: 27 0.334643 0.395014 2.00000000 :BAN00028: 28 0.335540 0.448400 1.99945407 :BAN00029: 29 0.397797 0.460569 1.79627944 :BAN00030: 30 0.397797 0.463000 1.65112017 :BAN00031: 31 0.428960 0.511029 0.35808203 :BAN00032: 32 0.430374 0.516848 0.19506428 :BAN00033: 33 0.482190 0.607934 0.00000000 :BAN00034: 34 0.486959 0.607934 0.00000000 :BAN00035: 35 0.689538 0.869576 0.00000000 :BAN00036: 36 0.693130 0.882165 0.00000000 :BAN00037: 37 0.720350 0.931186 0.00000000 Energy to separate low and high energystates: -0.03644 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44051 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.370098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4079 6.4551 6.4654 0.0320 2.1419 4.3133 0.0000 1.4132 1.3241 1.2575 2.4707 0.0000 Q-s-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 -0.4519 6.0531 -3.3983 0.0489 -0.4818 0.0061 -0.7569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3403 0.1258 0.4019 0.2436 6.4167 0.3414 0.0260 0.2618 :VZZ001: EFG INSIDE SPHERE 1 = 0.369289 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.984192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7099 9.9767 0.0174 0.5933 1.1165 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-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 0.0091 -0.4765 9.9234 -2.2876 0.0002 -2.1177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0918 0.1879 1.7009 0.1977 0.0534 0.2920 0.0171 0.3488 :VZZ002: EFG INSIDE SPHERE 2 = -10.055176 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.869576305 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334868802 Ry :2S 001: 2S -59.249679287 Ry :2PP001: 2P* -50.952987506 Ry :2P 001: 2P -50.035468879 Ry :3S 001: 3S -5.920633145 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 681.883 0.000 0.000 -681.883 :1S 002: 1S -2322.303890282 Ry :2S 002: 2S -355.359045459 Ry :2PP002: 2P* -332.884348463 Ry :2P 002: 2P -312.709359352 Ry :3S 002: 3S -70.102641593 Ry :3PP002: 3P* -60.864816766 Ry :3P 002: 3P -57.104473338 Ry :3DD002: 3D* -40.816382934 Ry :3D 002: 3D -40.030089858 Ry :4S 002: 4S -11.300695858 Ry :4PP002: 4P* -8.126810161 Ry :4P 002: 4P -7.413276643 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.198735 0.000000 14883.027650 14888.226385 :RTO002: 2 114.848540 0.000000 226135.583174 226250.431714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2913491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3695637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9818750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2935604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3731296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9800902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0023028 :DIS : CHARGE DISTANCE ( 0.0032780 for atom 1 spin 1) 0.0027904 :BIG check (qbig,qrms,qtot) 0.109D-02 0.200D-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 7.35597 DISTAN 0.0003985 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0006135 :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.8341 Expected 0.5411 Next 0.4397 All 0.9932 :INFO : Bounds 0.186D+00 0.200D+00 0.227D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 3.150 RED 0.834 PRED 0.541 NEXT 0.440 :INFO : DMIXM and Projections 0.186D+00 0.440D+00 :DIRP : |BROYD|= 0.265D-02 |PRATT|= 0.145D-02 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.747D-02 |PRATT|= 0.692D-02 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2935938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 140.533 0.000 0.000 -140.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -140.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -140.533000000 partial forces --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = 0.31662 *10**21 V / m**2 V20 TOT/SRF= 0.27420 0.04709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15831 0.00000 0.00000 -0.15831 0.00000 0.00000 0.00000 -0.15831 0.00000 0.00000 -0.15831 0.00000 0.00000 0.00000 0.31662 0.00000 0.00000 0.31662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85259E-01 :EFG002: EFG = -9.97708 *10**21 V / m**2 V20 TOT/SRF= -8.64040 -0.00134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.98854 0.00000 0.00000 4.98854 0.00000 0.00000 0.00000 4.98854 0.00000 0.00000 4.98854 0.00000 0.00000 0.00000 -9.97708 0.00000 0.00000 -9.97708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 546.341 0.000 0.000 546.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4748284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4748284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5275577E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5275577E-03 :DEN : DENSITY INTEGRALS = -12810.339377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40756 0.59859 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13903 -0.40756 -0.73146 v5,v5c,v5x 0.08894 0.59859 -0.50965 :VZERY:v0,v0c,v0x -0.68281 0.00000 -0.68281 v5,v5c,v5x -0.68281 0.00000 -0.68281 :VZERX:v0,v0c,v0x 0.00593 0.70418 -0.69824 v5,v5c,v5x 0.00593 0.70418 -0.69824 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4341057 -3.4341057 -3.4273844 -3.4266579 -3.4266579 :EIG00006: -3.4257093 -2.2896241 -2.2895998 -2.2885733 -2.2884893 :EIG00011: -2.2870212 -2.2870212 -2.2867725 -2.2867725 -2.2855304 :EIG00016: -2.2854881 -0.4982416 -0.3979919 0.0135857 0.2036223 :EIG00021: 0.2352839 0.2352839 0.2849705 0.2944544 0.2944544 :EIG00026: 0.3483126 0.3877904 0.4480895 0.4480895 0.4541185 :EIG00031: 0.4602572 0.5051752 0.6078397 0.6078397 0.6944464 :EIG00036: 0.8086518 0.8126422 0.8698539 0.8733819 0.8733819 :EIG00041: 1.1397054 1.1513939 1.1585467 1.3477963 1.3477963 :EIG00046: 1.3536010 1.3918574 1.4209037 1.4209037 1.4595549 :EIG00051: 1.5444631 1.5444631 1.6310991 1.6918911 1.6994044 :EIG00056: 1.6994044 1.7185727 1.7316820 1.7643030 1.8707866 :EIG00061: 1.9315010 1.9315010 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149368 0.237463 2.00000000 :BAN00023: 23 0.209843 0.290210 2.00000000 :BAN00024: 24 0.217950 0.325548 2.00000000 :BAN00025: 25 0.288683 0.366504 2.00000000 :BAN00026: 26 0.309986 0.369668 2.00000000 :BAN00027: 27 0.334361 0.394702 2.00000000 :BAN00028: 28 0.335301 0.448090 1.99943396 :BAN00029: 29 0.397443 0.460202 1.79661730 :BAN00030: 30 0.397443 0.462729 1.65169892 :BAN00031: 31 0.428627 0.510842 0.35749106 :BAN00032: 32 0.430001 0.516672 0.19475876 :BAN00033: 33 0.481947 0.607840 0.00000000 :BAN00034: 34 0.486670 0.607840 0.00000000 :BAN00035: 35 0.689536 0.869604 0.00000000 :BAN00036: 36 0.693079 0.882153 0.00000000 :BAN00037: 37 0.720277 0.931158 0.00000000 Energy to separate low and high energystates: -0.03641 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44019 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4685 0.0320 2.1419 4.3133 0.0000 1.4139 1.3246 1.2578 2.4725 0.0000 Q-s-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 -0.4518 6.0533 -3.3987 0.0490 -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: 0.3403 0.1257 0.4018 0.2435 6.4195 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.343274 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4080 0.0091 -0.4763 9.9234 -2.2874 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: 0.0918 0.1879 1.6995 0.1977 0.0534 0.2917 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.062460 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.873943986 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.335080202 Ry :2S 001: 2S -59.250143470 Ry :2PP001: 2P* -50.953425469 Ry :2P 001: 2P -50.035909168 Ry :3S 001: 3S -5.921073683 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 687.040 0.000 0.000 -687.040 :1S 002: 1S -2322.303488540 Ry :2S 002: 2S -355.358724145 Ry :2PP002: 2P* -332.884016770 Ry :2P 002: 2P -312.709031334 Ry :3S 002: 3S -70.102384506 Ry :3PP002: 3P* -60.864557821 Ry :3P 002: 3P -57.104215311 Ry :3DD002: 3D* -40.816121323 Ry :3D 002: 3D -40.029828835 Ry :4S 002: 4S -11.300457593 Ry :4PP002: 4P* -8.126573935 Ry :4P 002: 4P -7.413042516 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.199769 0.000000 14883.026244 14888.226012 :RTO002: 2 114.840444 0.000000 226135.574248 226250.414692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2881315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3725719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2935938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008828 :DIS : CHARGE DISTANCE ( 0.0009977 for atom 1 spin 1) 0.0009402 :BIG check (qbig,qrms,qtot) 0.333D-03 0.666D-03 0.940D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35782 DISTAN 0.0002299 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0002179 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.4790 Expected 0.4397 Next 0.7764 All 0.3673 :INFO : Bounds 0.372D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.086 RED 0.479 PRED 0.440 NEXT 0.776 :INFO : DMIXM and Projections 0.129D+00 0.776D+00 :DIRP : |BROYD|= 0.267D-02 |PRATT|= 0.569D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.802D-02 |PRATT|= 0.176D-02 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2941073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3726128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9803335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 140.699 0.000 0.000 -140.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -140.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -140.699000000 partial forces --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44218E+00 :EFG001: EFG = 0.33894 *10**21 V / m**2 V20 TOT/SRF= 0.29353 0.04712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16947 0.00000 0.00000 -0.16947 0.00000 0.00000 0.00000 -0.16947 0.00000 0.00000 -0.16947 0.00000 0.00000 0.00000 0.33894 0.00000 0.00000 0.33894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85301E-01 :EFG002: EFG = -10.01765 *10**21 V / m**2 V20 TOT/SRF= -8.67554 -0.00134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.00882 0.00000 0.00000 5.00882 0.00000 0.00000 0.00000 5.00882 0.00000 0.00000 5.00882 0.00000 0.00000 0.00000 -10.01765 0.00000 0.00000 -10.01765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 548.765 0.000 0.000 548.765 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4744386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4744386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5253144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5253144E-03 :DEN : DENSITY INTEGRALS = -12810.326434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40751 0.59866 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13894 -0.40751 -0.73144 v5,v5c,v5x 0.08911 0.59866 -0.50955 :VZERY:v0,v0c,v0x -0.68279 0.00000 -0.68279 v5,v5c,v5x -0.68279 0.00000 -0.68279 :VZERX:v0,v0c,v0x 0.00599 0.70425 -0.69826 v5,v5c,v5x 0.00599 0.70425 -0.69826 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4341240 -3.4341240 -3.4274853 -3.4266761 -3.4266761 :EIG00006: -3.4258103 -2.2897266 -2.2897023 -2.2886739 -2.2885899 :EIG00011: -2.2871178 -2.2871178 -2.2868691 -2.2868691 -2.2856245 :EIG00016: -2.2855822 -0.4982500 -0.3980106 0.0135905 0.2036010 :EIG00021: 0.2352308 0.2352308 0.2849396 0.2944323 0.2944323 :EIG00026: 0.3482426 0.3877111 0.4480305 0.4480305 0.4541261 :EIG00031: 0.4602344 0.5051524 0.6078091 0.6078091 0.6944620 :EIG00036: 0.8086749 0.8126770 0.8698406 0.8733805 0.8733805 :EIG00041: 1.1397129 1.1514356 1.1586083 1.3478043 1.3478043 :EIG00046: 1.3536885 1.3918705 1.4209393 1.4209393 1.4595373 :EIG00051: 1.5444577 1.5444577 1.6312213 1.6919036 1.6994155 :EIG00056: 1.6994155 1.7185676 1.7316862 1.7643387 1.8707856 :EIG00061: 1.9315384 1.9315384 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149382 0.237411 2.00000000 :BAN00023: 23 0.209803 0.290179 2.00000000 :BAN00024: 24 0.217943 0.325509 2.00000000 :BAN00025: 25 0.288666 0.366461 2.00000000 :BAN00026: 26 0.309939 0.369649 2.00000000 :BAN00027: 27 0.334312 0.394632 2.00000000 :BAN00028: 28 0.335254 0.448031 1.99943167 :BAN00029: 29 0.397388 0.460179 1.79685889 :BAN00030: 30 0.397388 0.462674 1.65141439 :BAN00031: 31 0.428568 0.510807 0.35755402 :BAN00032: 32 0.429929 0.516643 0.19474103 :BAN00033: 33 0.481912 0.607809 0.00000000 :BAN00034: 34 0.486628 0.607809 0.00000000 :BAN00035: 35 0.689553 0.869626 0.00000000 :BAN00036: 36 0.693105 0.882137 0.00000000 :BAN00037: 37 0.720296 0.931173 0.00000000 Energy to separate low and high energystates: -0.03641 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44014 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4689 0.0320 2.1419 4.3133 0.0000 1.4141 1.3242 1.2576 2.4732 0.0000 Q-s-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 -0.4518 6.0533 -3.3987 0.0490 -0.4817 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: 0.3403 0.1257 0.4018 0.2435 6.4199 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.307021 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4762 9.9234 -2.2875 0.0002 -2.1173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0918 0.1879 1.6995 0.1976 0.0534 0.2916 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.060928 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -81.877337466 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334395204 Ry :2S 001: 2S -59.249896886 Ry :2PP001: 2P* -50.953126084 Ry :2P 001: 2P -50.035614518 Ry :3S 001: 3S -5.921118528 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 691.637 0.000 0.000 -691.637 :1S 002: 1S -2322.303692482 Ry :2S 002: 2S -355.358984053 Ry :2PP002: 2P* -332.884271538 Ry :2P 002: 2P -312.709288253 Ry :3S 002: 3S -70.102653670 Ry :3PP002: 3P* -60.864827703 Ry :3P 002: 3P -57.104482486 Ry :3DD002: 3D* -40.816392874 Ry :3D 002: 3D -40.030099870 Ry :4S 002: 4S -11.300589743 Ry :4PP002: 4P* -8.126699236 Ry :4P 002: 4P -7.413162627 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200206 0.000000 14883.017198 14888.217404 :RTO002: 2 114.843352 0.000000 226135.578485 226250.421836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2874233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3730129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9803888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2941073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3726128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9803335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005053 :DIS : CHARGE DISTANCE ( 0.0005342 for atom 1 spin 1) 0.0005197 :BIG check (qbig,qrms,qtot) 0.178D-03 0.368D-03 0.520D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35710 DISTAN 0.0000947 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0001393 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.5377 Expected 0.7764 Next 0.5383 All 0.6191 :INFO : Bounds 0.200D+00 0.200D+00 0.186D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 3.102 RED 0.538 PRED 0.776 NEXT 0.538 :INFO : DMIXM and Projections 0.186D+00 0.538D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.339D-03 ANGLE= 21.4 DEGREES :DIRB : |BROYD|= 0.390D-02 |PRATT|= 0.157D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2937831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797516 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 142.872 0.000 0.000 -142.872 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 -142.872 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 -142.872000000 partial forces --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = 0.34546 *10**21 V / m**2 V20 TOT/SRF= 0.29918 0.04714 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17273 0.00000 0.00000 -0.17273 0.00000 0.00000 0.00000 -0.17273 0.00000 0.00000 -0.17273 0.00000 0.00000 0.00000 0.34546 0.00000 0.00000 0.34546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85293E-01 :EFG002: EFG = -10.02647 *10**21 V / m**2 V20 TOT/SRF= -8.68318 -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 5.01323 0.00000 0.00000 5.01323 0.00000 0.00000 0.00000 5.01323 0.00000 0.00000 5.01323 0.00000 0.00000 0.00000 -10.02647 0.00000 0.00000 -10.02647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.310 0.000 0.000 545.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5246379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5246379E-03 :DEN : DENSITY INTEGRALS = -12810.337058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40737 0.59858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13878 -0.40737 -0.73141 v5,v5c,v5x 0.08909 0.59858 -0.50949 :VZERY:v0,v0c,v0x -0.68277 0.00000 -0.68277 v5,v5c,v5x -0.68277 0.00000 -0.68277 :VZERX:v0,v0c,v0x 0.00597 0.70423 -0.69826 v5,v5c,v5x 0.00597 0.70423 -0.69826 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4340427 -3.4340427 -3.4274242 -3.4265942 -3.4265942 :EIG00006: -3.4257491 -2.2897195 -2.2896952 -2.2886659 -2.2885819 :EIG00011: -2.2871120 -2.2871120 -2.2868633 -2.2868633 -2.2856186 :EIG00016: -2.2855763 -0.4982588 -0.3980193 0.0135860 0.2036334 :EIG00021: 0.2352574 0.2352574 0.2850026 0.2944325 0.2944325 :EIG00026: 0.3482811 0.3877539 0.4480765 0.4480765 0.4541160 :EIG00031: 0.4603086 0.5052285 0.6078217 0.6078217 0.6944760 :EIG00036: 0.8086883 0.8127051 0.8698342 0.8733796 0.8733796 :EIG00041: 1.1397142 1.1514406 1.1586281 1.3478056 1.3478056 :EIG00046: 1.3537002 1.3918476 1.4209337 1.4209337 1.4595295 :EIG00051: 1.5444490 1.5444490 1.6312466 1.6918923 1.6994032 :EIG00056: 1.6994032 1.7185782 1.7316889 1.7643537 1.8707855 :EIG00061: 1.9315479 1.9315479 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149370 0.237438 2.00000000 :BAN00023: 23 0.209819 0.290241 2.00000000 :BAN00024: 24 0.217936 0.325521 2.00000000 :BAN00025: 25 0.288664 0.366522 2.00000000 :BAN00026: 26 0.309989 0.369673 2.00000000 :BAN00027: 27 0.334358 0.394676 2.00000000 :BAN00028: 28 0.335293 0.448077 1.99943573 :BAN00029: 29 0.397448 0.460254 1.79687485 :BAN00030: 30 0.397448 0.462715 1.65115790 :BAN00031: 31 0.428620 0.510836 0.35773390 :BAN00032: 32 0.429986 0.516672 0.19480177 :BAN00033: 33 0.481951 0.607822 0.00000000 :BAN00034: 34 0.486674 0.607822 0.00000000 :BAN00035: 35 0.689563 0.869624 0.00000000 :BAN00036: 36 0.693123 0.882142 0.00000000 :BAN00037: 37 0.720318 0.931190 0.00000000 Energy to separate low and high energystates: -0.03641 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44020 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4685 0.0320 2.1419 4.3133 0.0000 1.4140 1.3239 1.2576 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -0.4518 6.0533 -3.3986 0.0490 -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: 0.3403 0.1257 0.4019 0.2435 6.4195 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.298475 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1158 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4763 9.9234 -2.2875 0.0002 -2.1173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0918 0.1879 1.6998 0.1976 0.0534 0.2917 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.060710 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000004 :SUM : SUM OF EIGENVALUES = -81.875657465 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334156146 Ry :2S 001: 2S -59.249730585 Ry :2PP001: 2P* -50.952947426 Ry :2P 001: 2P -50.035436869 Ry :3S 001: 3S -5.921041525 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 689.718 0.000 0.000 -689.718 :1S 002: 1S -2322.303725034 Ry :2S 002: 2S -355.358896705 Ry :2PP002: 2P* -332.884194183 Ry :2P 002: 2P -312.709206742 Ry :3S 002: 3S -70.102560358 Ry :3PP002: 3P* -60.864733565 Ry :3P 002: 3P -57.104390331 Ry :3DD002: 3D* -40.816292841 Ry :3D 002: 3D -40.030000282 Ry :4S 002: 4S -11.300571988 Ry :4PP002: 4P* -8.126684459 Ry :4P 002: 4P -7.413150152 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200076 0.000000 14883.015219 14888.215295 :RTO002: 2 114.842016 0.000000 226135.581604 226250.423620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2879944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3725207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9805974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2937831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002992 :DIS : CHARGE DISTANCE ( 0.0003649 for atom 1 spin 1) 0.0003320 :BIG check (qbig,qrms,qtot) 0.122D-03 0.236D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35691 DISTAN 0.0000377 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0000736 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.4680 Expected 0.5383 Next 0.2639 All 0.5236 :INFO : Bounds 0.355D+00 0.200D+00 0.379D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.052 RED 0.468 PRED 0.538 NEXT 0.264 :INFO : DMIXM and Projections 0.200D+00 0.264D+00 :DIRP : |BROYD|= 0.658D-03 |PRATT|= 0.143D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.332D-02 |PRATT|= 0.885D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2936209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 144.408 0.000 0.000 -144.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -144.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -144.408000000 partial forces --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44219E+00 :EFG001: EFG = 0.35049 *10**21 V / m**2 V20 TOT/SRF= 0.30354 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 -0.17525 0.00000 0.00000 -0.17525 0.00000 0.00000 0.00000 -0.17525 0.00000 0.00000 -0.17525 0.00000 0.00000 0.00000 0.35049 0.00000 0.00000 0.35049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85299E-01 :EFG002: EFG = -10.02413 *10**21 V / m**2 V20 TOT/SRF= -8.68115 -0.00129 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.01207 0.00000 0.00000 5.01207 0.00000 0.00000 0.00000 5.01207 0.00000 0.00000 5.01207 0.00000 0.00000 0.00000 -10.02413 0.00000 0.00000 -10.02413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 540.455 0.000 0.000 540.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5245715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5245715E-03 :DEN : DENSITY INTEGRALS = -12810.342544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40735 0.59854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13875 -0.40735 -0.73140 v5,v5c,v5x 0.08908 0.59854 -0.50946 :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 0.70422 -0.69828 v5,v5c,v5x 0.00594 0.70422 -0.69828 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4340831 -3.4340831 -3.4274752 -3.4266349 -3.4266349 :EIG00006: -3.4258002 -2.2896872 -2.2896628 -2.2886332 -2.2885492 :EIG00011: -2.2870826 -2.2870826 -2.2868339 -2.2868339 -2.2855898 :EIG00016: -2.2855475 -0.4982599 -0.3980174 0.0135714 0.2036117 :EIG00021: 0.2352372 0.2352372 0.2849721 0.2944234 0.2944234 :EIG00026: 0.3482467 0.3877200 0.4480415 0.4480415 0.4540987 :EIG00031: 0.4602742 0.5051925 0.6078024 0.6078024 0.6944790 :EIG00036: 0.8086774 0.8127004 0.8698268 0.8733632 0.8733632 :EIG00041: 1.1396987 1.1514283 1.1586255 1.3477964 1.3477964 :EIG00046: 1.3537088 1.3918337 1.4209294 1.4209294 1.4595259 :EIG00051: 1.5444336 1.5444336 1.6312597 1.6918808 1.6993916 :EIG00056: 1.6993916 1.7185726 1.7316725 1.7643568 1.8707724 :EIG00061: 1.9315363 1.9315363 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149365 0.237418 2.00000000 :BAN00023: 23 0.209799 0.290211 2.00000000 :BAN00024: 24 0.217918 0.325510 2.00000000 :BAN00025: 25 0.288655 0.366489 2.00000000 :BAN00026: 26 0.309958 0.369651 2.00000000 :BAN00027: 27 0.334328 0.394642 2.00000000 :BAN00028: 28 0.335266 0.448042 1.99943483 :BAN00029: 29 0.397413 0.460219 1.79690840 :BAN00030: 30 0.397413 0.462684 1.65115651 :BAN00031: 31 0.428584 0.510809 0.35771825 :BAN00032: 32 0.429947 0.516646 0.19478201 :BAN00033: 33 0.481921 0.607802 0.00000000 :BAN00034: 34 0.486640 0.607802 0.00000000 :BAN00035: 35 0.689553 0.869611 0.00000000 :BAN00036: 36 0.693110 0.882135 0.00000000 :BAN00037: 37 0.720301 0.931181 0.00000000 Energy to separate low and high energystates: -0.03643 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44017 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4686 0.0320 2.1419 4.3133 0.0000 1.4141 1.3239 1.2576 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -0.4518 6.0533 -3.3987 0.0490 -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: 0.3403 0.1257 0.4018 0.2435 6.4197 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.293681 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4763 9.9234 -2.2875 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: 0.0918 0.1879 1.6995 0.1976 0.0534 0.2916 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.063148 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -81.876124682 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334245736 Ry :2S 001: 2S -59.249778227 Ry :2PP001: 2P* -50.952997317 Ry :2P 001: 2P -50.035486473 Ry :3S 001: 3S -5.921087003 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 685.817 0.000 0.000 -685.817 :1S 002: 1S -2322.303699980 Ry :2S 002: 2S -355.358775914 Ry :2PP002: 2P* -332.884081311 Ry :2P 002: 2P -312.709090532 Ry :3S 002: 3S -70.102433013 Ry :3PP002: 3P* -60.864605504 Ry :3P 002: 3P -57.104264226 Ry :3DD002: 3D* -40.816160436 Ry :3D 002: 3D -40.029868292 Ry :4S 002: 4S -11.300527677 Ry :4PP002: 4P* -8.126643526 Ry :4P 002: 4P -7.413111848 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200129 0.000000 14883.016187 14888.216316 :RTO002: 2 114.840067 0.000000 226135.582916 226250.422983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2877991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727292 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2936209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0001759 for atom 1 spin 1) 0.0001229 :BIG check (qbig,qrms,qtot) 0.586D-04 0.946D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35612 DISTAN 0.0000147 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0000293 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.3946 Expected 0.2639 Next 0.5483 All 0.3976 :INFO : Bounds 0.400D+00 0.200D+00 0.182D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 3.179 RED 0.395 PRED 0.264 NEXT 0.548 :INFO : DMIXM and Projections 0.182D+00 0.548D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.532D-04 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.627D-03 |PRATT|= 0.321D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2936233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.362 0.000 0.000 -145.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.362000000 partial forces --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.44219E+00 :EFG001: EFG = 0.35091 *10**21 V / m**2 V20 TOT/SRF= 0.30389 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 -0.17545 0.00000 0.00000 -0.17545 0.00000 0.00000 0.00000 -0.17545 0.00000 0.00000 -0.17545 0.00000 0.00000 0.00000 0.35091 0.00000 0.00000 0.35091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Te VCOUL-ZERO = 0.85301E-01 :EFG002: EFG = -10.02624 *10**21 V / m**2 V20 TOT/SRF= -8.68298 -0.00129 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.01312 0.00000 0.00000 5.01312 0.00000 0.00000 0.00000 5.01312 0.00000 0.00000 5.01312 0.00000 0.00000 0.00000 -10.02624 0.00000 0.00000 -10.02624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 540.483 0.000 0.000 540.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4743060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244949E-03 :DEN : DENSITY INTEGRALS = -12810.341756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.40735 0.59854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.13875 -0.40735 -0.73140 v5,v5c,v5x 0.08908 0.59854 -0.50945 :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 0.70422 -0.69828 v5,v5c,v5x 0.00594 0.70422 -0.69828 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4340802 -3.4340802 -3.4274735 -3.4266319 -3.4266319 :EIG00006: -3.4257984 -2.2896901 -2.2896658 -2.2886362 -2.2885522 :EIG00011: -2.2870848 -2.2870848 -2.2868362 -2.2868362 -2.2855919 :EIG00016: -2.2855495 -0.4982597 -0.3980170 0.0135712 0.2036119 :EIG00021: 0.2352371 0.2352371 0.2849728 0.2944232 0.2944232 :EIG00026: 0.3482470 0.3877202 0.4480423 0.4480423 0.4540989 :EIG00031: 0.4602761 0.5051948 0.6078031 0.6078031 0.6944802 :EIG00036: 0.8086789 0.8127034 0.8698254 0.8733617 0.8733617 :EIG00041: 1.1396994 1.1514294 1.1586281 1.3477958 1.3477958 :EIG00046: 1.3537136 1.3918329 1.4209304 1.4209304 1.4595248 :EIG00051: 1.5444332 1.5444332 1.6312657 1.6918805 1.6993911 :EIG00056: 1.6993911 1.7185724 1.7316730 1.7643593 1.8707724 :EIG00061: 1.9315373 1.9315373 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149365 0.237418 2.00000000 :BAN00023: 23 0.209799 0.290211 2.00000000 :BAN00024: 24 0.217918 0.325510 2.00000000 :BAN00025: 25 0.288655 0.366490 2.00000000 :BAN00026: 26 0.309958 0.369651 2.00000000 :BAN00027: 27 0.334329 0.394642 2.00000000 :BAN00028: 28 0.335266 0.448042 1.99943490 :BAN00029: 29 0.397414 0.460221 1.79691287 :BAN00030: 30 0.397414 0.462685 1.65114702 :BAN00031: 31 0.428585 0.510810 0.35772082 :BAN00032: 32 0.429948 0.516647 0.19478440 :BAN00033: 33 0.481922 0.607803 0.00000000 :BAN00034: 34 0.486642 0.607803 0.00000000 :BAN00035: 35 0.689553 0.869612 0.00000000 :BAN00036: 36 0.693112 0.882135 0.00000000 :BAN00037: 37 0.720302 0.931182 0.00000000 Energy to separate low and high energystates: -0.03643 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44017 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4686 0.0320 2.1419 4.3133 0.0000 1.4141 1.3239 1.2576 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -0.4518 6.0533 -3.3987 0.0490 -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: 0.3403 0.1257 0.4019 0.2435 6.4197 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.293187 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4763 9.9234 -2.2875 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: 0.0918 0.1879 1.6995 0.1976 0.0534 0.2916 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.062900 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.876136503 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334215256 Ry :2S 001: 2S -59.249756643 Ry :2PP001: 2P* -50.952974321 Ry :2P 001: 2P -50.035463600 Ry :3S 001: 3S -5.921084050 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 685.923 0.000 0.000 -685.923 :1S 002: 1S -2322.303734024 Ry :2S 002: 2S -355.358803560 Ry :2PP002: 2P* -332.884110157 Ry :2P 002: 2P -312.709119005 Ry :3S 002: 3S -70.102449436 Ry :3PP002: 3P* -60.864622394 Ry :3P 002: 3P -57.104280636 Ry :3DD002: 3D* -40.816178211 Ry :3D 002: 3D -40.029885898 Ry :4S 002: 4S -11.300532096 Ry :4PP002: 4P* -8.126647569 Ry :4P 002: 4P -7.413115538 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200167 0.000000 14883.015852 14888.216019 :RTO002: 2 114.839972 0.000000 226135.584318 226250.424291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2878101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804848 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2936233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0001030 for atom 1 spin 1) 0.0000800 :BIG check (qbig,qrms,qtot) 0.343D-04 0.589D-04 0.800D-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 7.35607 DISTAN 0.0000135 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0000179 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.7787 Expected 0.5483 Next 0.5851 All 0.6220 :INFO : Bounds 0.293D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 8/8 RESCALE 3.171 RED 0.779 PRED 0.548 NEXT 0.585 :INFO : DMIXM and Projections 0.171D+00 0.585D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.456D-04 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.187D-03 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2935909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.440 0.000 0.000 -145.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.440000000 partial forces --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeTe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.22235 7.22235 11.87712 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 619.53796 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 = 0.35050 *10**21 V / m**2 V20 TOT/SRF= 0.30354 0.04712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17525 0.00000 0.00000 -0.17525 0.00000 0.00000 0.00000 -0.17525 0.00000 0.00000 -0.17525 0.00000 0.00000 0.00000 0.35050 0.00000 0.00000 0.35050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 = -10.03055 *10**21 V / m**2 V20 TOT/SRF= -8.68672 -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 5.01528 0.00000 0.00000 5.01528 0.00000 0.00000 0.00000 5.01528 0.00000 0.00000 5.01528 0.00000 0.00000 0.00000 -10.03055 0.00000 0.00000 -10.03055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.029 0.000 0.000 541.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4742610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4742610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5244097E-03 :DEN : DENSITY INTEGRALS = -12810.343107 (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 -1.13875 -0.40735 -0.73140 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 0.70422 -0.69828 v5,v5c,v5x 0.00594 0.70422 -0.69828 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: -3.4340735 -3.4340735 -3.4274663 -3.4266251 -3.4266251 :EIG00006: -3.4257912 -2.2896761 -2.2896518 -2.2886221 -2.2885382 :EIG00011: -2.2870686 -2.2870686 -2.2868200 -2.2868200 -2.2855750 :EIG00016: -2.2855327 -0.4982534 -0.3980097 0.0135757 0.2036165 :EIG00021: 0.2352411 0.2352411 0.2849765 0.2944275 0.2944275 :EIG00026: 0.3482515 0.3877240 0.4480469 0.4480469 0.4541041 :EIG00031: 0.4602816 0.5052006 0.6078086 0.6078086 0.6944868 :EIG00036: 0.8086840 0.8127114 0.8698253 0.8733631 0.8733631 :EIG00041: 1.1397038 1.1514337 1.1586353 1.3477974 1.3477974 :EIG00046: 1.3537279 1.3918338 1.4209355 1.4209355 1.4595263 :EIG00051: 1.5444374 1.5444374 1.6312778 1.6918828 1.6993927 :EIG00056: 1.6993927 1.7185760 1.7316777 1.7643682 1.8707769 :EIG00061: 1.9315414 1.9315414 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149369 0.237422 2.00000000 :BAN00023: 23 0.209804 0.290215 2.00000000 :BAN00024: 24 0.217924 0.325514 2.00000000 :BAN00025: 25 0.288659 0.366494 2.00000000 :BAN00026: 26 0.309962 0.369654 2.00000000 :BAN00027: 27 0.334332 0.394647 2.00000000 :BAN00028: 28 0.335269 0.448047 1.99943490 :BAN00029: 29 0.397419 0.460227 1.79691667 :BAN00030: 30 0.397419 0.462689 1.65114122 :BAN00031: 31 0.428590 0.510815 0.35772076 :BAN00032: 32 0.429953 0.516652 0.19478645 :BAN00033: 33 0.481928 0.607809 0.00000000 :BAN00034: 34 0.486648 0.607809 0.00000000 :BAN00035: 35 0.689558 0.869617 0.00000000 :BAN00036: 36 0.693119 0.882139 0.00000000 :BAN00037: 37 0.720307 0.931187 0.00000000 Energy to separate low and high energystates: -0.03642 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44017 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4080 6.4551 6.4686 0.0320 2.1419 4.3133 0.0000 1.4141 1.3239 1.2576 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -0.4518 6.0533 -3.3987 0.0490 -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: 0.3403 0.1257 0.4019 0.2435 6.4197 0.3410 0.0260 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.293321 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9945 1.9955 3.9903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1855 -0.4081 0.0091 -0.4763 9.9234 -2.2875 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: 0.0918 0.1879 1.6995 0.1976 0.0534 0.2916 0.0171 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.061976 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -81.875614193 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.334171368 Ry :2S 001: 2S -59.249724161 Ry :2PP001: 2P* -50.952940199 Ry :2P 001: 2P -50.035429624 Ry :3S 001: 3S -5.921076592 Ry 2.ATOM Te 12 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 686.461 0.000 0.000 -686.461 :1S 002: 1S -2322.303744246 Ry :2S 002: 2S -355.358813651 Ry :2PP002: 2P* -332.884120935 Ry :2P 002: 2P -312.709129623 Ry :3S 002: 3S -70.102447165 Ry :3PP002: 3P* -60.864620713 Ry :3P 002: 3P -57.104278299 Ry :3DD002: 3D* -40.816177945 Ry :3D 002: 3D -40.029885417 Ry :4S 002: 4S -11.300516329 Ry :4PP002: 4P* -8.126631808 Ry :4P 002: 4P -7.413099711 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200232 0.000000 14883.015412 14888.215644 :RTO002: 2 114.839213 0.000000 226135.585236 226250.424449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2878444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2935909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0000389 for atom 2 spin 1) 0.0000365 :BIG check (qbig,qrms,qtot) 0.130D-04 0.259D-04 0.365D-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 7.35606 DISTAN 0.0000078 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0000095 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.5559 Expected 0.5851 Next 0.3192 All 0.5338 :INFO : Bounds 0.320D+00 0.200D+00 0.313D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.290 RED 0.556 PRED 0.585 NEXT 0.319 :INFO : DMIXM and Projections 0.200D+00 0.319D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.321D-04 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.117D-03 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2936024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.432 0.000 0.000 -145.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.432000000 partial forces --------- :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 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY 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: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.149369 0.237422 2.00000000 :BAN00023: 23 0.209804 0.290214 2.00000000 :BAN00024: 24 0.217924 0.325514 2.00000000 :BAN00025: 25 0.288659 0.366493 2.00000000 :BAN00026: 26 0.309962 0.369654 2.00000000 :BAN00027: 27 0.334332 0.394647 2.00000000 :BAN00028: 28 0.335270 0.448047 1.99943483 :BAN00029: 29 0.397418 0.460224 1.79690793 :BAN00030: 30 0.397418 0.462689 1.65116131 :BAN00031: 31 0.428590 0.510814 0.35771162 :BAN00032: 32 0.429953 0.516652 0.19478432 :BAN00033: 33 0.481928 0.607808 0.00000000 :BAN00034: 34 0.486647 0.607808 0.00000000 :BAN00035: 35 0.689558 0.869617 0.00000000 :BAN00036: 36 0.693119 0.882139 0.00000000 :BAN00037: 37 0.720306 0.931187 0.00000000 Energy to separate low and high energystates: -0.03642 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44017 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.373259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4081 6.4551 6.4687 0.0320 2.1418 4.3133 0.0000 1.4142 1.3238 1.2576 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0677 -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: 0.3404 0.1257 0.4019 0.2434 6.4197 0.3410 0.0259 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.294865 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.982787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2774 1.7086 9.9766 0.0174 0.5929 1.1157 0.0000 1.9962 1.9946 1.9955 3.9903 0.0000 Q-s-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 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0918 0.1879 1.6996 0.1976 0.0533 0.2916 0.0172 0.3485 :VZZ002: EFG INSIDE SPHERE 2 = -10.061876 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -81.875590909 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 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.200211 0.000000 14883.015750 14888.215961 :RTO002: 2 114.839267 0.000000 226135.583938 226250.423205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2878377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804705 :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 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0000106 for atom 2 spin 1) 0.0000106 :BIG check (qbig,qrms,qtot) 0.355D-05 0.751D-05 0.106D-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 7.35597 DISTAN 0.0000029 :CHARG: CLM CHARGE TOTAL 4.78589 DISTAN 0.0000026 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.3278 Expected 0.3192 Next 0.6302 All 0.2865 :INFO : Bounds 0.400D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 3.385 RED 0.328 PRED 0.319 NEXT 0.630 :INFO : DMIXM and Projections 0.159D+00 0.630D+00 :DIRP : |BROYD|= 0.375D-04 |PRATT|= 0.971D-05 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.267D-04 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2936092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797498 TOTAL FORCE IN mRy/a.u. = |F| Fx 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