--------- :ITE001: 1. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.27028E+00 :EFG001: EFG = 0.09716 *10**21 V / m**2 V20 TOT/SRF= 0.08414 -0.11546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.04858 0.00000 0.00000 -0.04858 0.00000 0.00000 0.00000 -0.04858 0.00000 0.00000 -0.04858 0.00000 0.00000 0.00000 0.09716 0.00000 0.00000 0.09716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11094E+00 :EFG002: EFG = 0.03131 *10**21 V / m**2 V20 TOT/SRF= 0.02712 0.04017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01566 0.00000 0.00000 -0.01566 0.00000 0.00000 0.00000 -0.01566 0.00000 0.00000 -0.01566 0.00000 0.00000 0.00000 0.03131 0.00000 0.00000 0.03131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1747.476 0.000 0.000 1747.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6379363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6379363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7201505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7201505E-03 :DEN : DENSITY INTEGRALS = -6231.176066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71932 0.71206 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.57621 -0.71932 -0.85690 v5,v5c,v5x 0.21514 0.71206 -0.49692 :VZERY:v0,v0c,v0x -0.71557 0.00000 -0.71557 v5,v5c,v5x -0.71557 0.00000 -0.71557 :VZERX:v0,v0c,v0x 0.10975 0.75744 -0.64769 v5,v5c,v5x 0.10975 0.75744 -0.64769 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.500 E(TOP)= -3.420 LOCAL ORBITAL :E2_0001: E( 2)= 0.3200 E(BOTTOM)= 0.050 E(TOP)= 0.590 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1150 E(BOTTOM)= -3.150 E(TOP)= -3.080 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.560 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4586709 -3.4586709 -3.4493311 -3.4493177 -3.4493177 :EIG00006: -3.4472477 -3.1083682 -3.1083682 -3.1083401 -3.1083401 :EIG00011: -3.1080249 -3.1079792 -3.1076006 -3.1074979 -3.1069675 :EIG00016: -3.1069457 -0.6681481 -0.5771390 -0.0271574 0.1106109 :EIG00021: 0.1286031 0.1286031 0.1698224 0.1698224 0.2177799 :EIG00026: 0.3603821 0.3624923 0.4205331 0.4205331 0.4210756 :EIG00031: 0.4519344 0.4760995 0.5784792 0.5784792 0.5878271 :EIG00036: 0.7709329 0.8280760 0.9021998 0.9021998 0.9297950 :EIG00041: 1.3107426 1.3645771 1.3673458 1.3797569 1.3797569 :EIG00046: 1.3900865 1.3917496 1.4288577 1.4834557 1.4834557 :EIG00051: 1.6073153 1.6073153 1.6836560 1.7210976 1.8865091 :EIG00056: 1.9937894 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.106453 0.159158 2.00000000 :BAN00023: 23 0.128442 0.191233 2.00000000 :BAN00024: 24 0.151491 0.191233 2.00000000 :BAN00025: 25 0.217780 0.300177 2.00000000 :BAN00026: 26 0.274607 0.367176 2.00000000 :BAN00027: 27 0.275943 0.367685 2.00000000 :BAN00028: 28 0.278320 0.421062 1.99169718 :BAN00029: 29 0.348558 0.422481 1.87623648 :BAN00030: 30 0.350726 0.428498 1.85581014 :BAN00031: 31 0.394209 0.504028 0.16219084 :BAN00032: 32 0.396383 0.510248 0.11406535 :BAN00033: 33 0.480058 0.578479 0.00000000 :BAN00034: 34 0.480150 0.578479 0.00000000 :BAN00035: 35 0.587827 0.847073 0.00000000 :BAN00036: 36 0.738736 0.872048 0.00000000 :BAN00037: 37 0.804597 0.956625 0.00000000 Energy to separate low and high energystates: -0.07716 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40934 :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 = 13.154397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3779 6.4308 6.2988 0.0365 2.1163 4.3146 0.0000 1.4310 1.3039 1.1615 2.4023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0643 -0.6303 6.0490 -3.4221 0.0554 -0.6263 0.0069 -0.7556 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3136 0.0428 0.3817 0.1617 6.2434 0.2919 0.0296 0.1784 :VZZ001: EFG INSIDE SPHERE 1 = -1.625769 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.557049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4118 2.071010.0576 0.0138 0.7102 1.3610 0.0000 2.0114 2.0101 2.0093 4.0266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2926 -0.5983 0.0235 -0.6696 9.9815 -3.1078 0.0003 -2.7034 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1191 0.1257 2.0477 0.1223 0.0760 0.2232 0.0136 0.3117 :VZZ002: EFG INSIDE SPHERE 2 = -5.363048 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -100.775608213 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.304803936 Ry :2S 001: 2S -59.213429573 Ry :2PP001: 2P* -50.916793895 Ry :2P 001: 2P -49.999305938 Ry :3S 001: 3S -5.938408469 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 978.197 0.000 0.000 -978.197 :1S 002: 1S -917.999539784 Ry :2S 002: 2S -117.268771895 Ry :2PP002: 2P* -105.115734809 Ry :2P 002: 2P -102.046444139 Ry :3S 002: 3S -14.889210421 Ry :3PP002: 3P* -10.734249041 Ry :3P 002: 3P -10.302923514 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.722065 0.000000 14881.819595 14887.541660 :RTO002: 2 54.695246 0.000000 39111.942045 39166.637291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5770650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1533823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5566467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99712 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.4883973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1256112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6304860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00059 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3801736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0969995 :DIS : CHARGE DISTANCE ( 0.3801736 for atom 1 spin 1) 0.2385865 :BIG check (qbig,qrms,qtot) 0.127D+00 0.196D+00 0.239D+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 11.17895 DISTAN 0.2360833 :CHARG: CLM CHARGE TOTAL 3.20581 DISTAN 0.0575400 :REDuction and DMIX in Broyd: 0.7205 0.1441 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.4901090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1263054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6286401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.264830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 769.279 0.000 0.000 769.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 769.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 769.279000000 partial forces --------- :ITE002: 2. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.27439E+00 :EFG001: EFG = 0.05634 *10**21 V / m**2 V20 TOT/SRF= 0.04879 -0.11001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.02817 0.00000 0.00000 -0.02817 0.00000 0.00000 0.00000 -0.02817 0.00000 0.00000 -0.02817 0.00000 0.00000 0.00000 0.05634 0.00000 0.00000 0.05634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11071E+00 :EFG002: EFG = -0.10361 *10**21 V / m**2 V20 TOT/SRF= -0.08972 0.03851 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05180 0.00000 0.00000 0.05180 0.00000 0.00000 0.00000 0.05180 0.00000 0.00000 0.05180 0.00000 0.00000 0.00000 -0.10361 0.00000 0.00000 -0.10361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1645.530 0.000 0.000 1645.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6294367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6294367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7147919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7147919E-03 :DEN : DENSITY INTEGRALS = -6230.765942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71401 0.70688 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.57021 -0.71401 -0.85620 v5,v5c,v5x 0.21090 0.70688 -0.49598 :VZERY:v0,v0c,v0x -0.71514 0.00000 -0.71514 v5,v5c,v5x -0.71514 0.00000 -0.71514 :VZERX:v0,v0c,v0x 0.10906 0.75748 -0.64842 v5,v5c,v5x 0.10906 0.75748 -0.64842 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.500 E(TOP)= -3.420 LOCAL ORBITAL :E2_0001: E( 2)= 0.3200 E(BOTTOM)= 0.050 E(TOP)= 0.590 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1150 E(BOTTOM)= -3.150 E(TOP)= -3.080 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.560 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4615037 -3.4615037 -3.4522030 -3.4522030 -3.4521158 :EIG00006: -3.4500444 -3.1108732 -3.1108732 -3.1108443 -3.1108443 :EIG00011: -3.1105124 -3.1104673 -3.1101866 -3.1100851 -3.1095579 :EIG00016: -3.1095364 -0.6679283 -0.5771445 -0.0275529 0.1105325 :EIG00021: 0.1283083 0.1283083 0.1697650 0.1697650 0.2173099 :EIG00026: 0.3584909 0.3608951 0.4189383 0.4189383 0.4193271 :EIG00031: 0.4503580 0.4740224 0.5765592 0.5765592 0.5882453 :EIG00036: 0.7702430 0.8272849 0.9021990 0.9021990 0.9293905 :EIG00041: 1.3089134 1.3639383 1.3660254 1.3809907 1.3809907 :EIG00046: 1.3888108 1.3910888 1.4291122 1.4821325 1.4821325 :EIG00051: 1.6056402 1.6056402 1.6837016 1.7209652 1.8867361 :EIG00056: 1.9923651 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.105830 0.158901 2.00000000 :BAN00023: 23 0.127981 0.191385 2.00000000 :BAN00024: 24 0.151375 0.191385 2.00000000 :BAN00025: 25 0.217310 0.299310 2.00000000 :BAN00026: 26 0.273528 0.365188 2.00000000 :BAN00027: 27 0.276069 0.366077 2.00000000 :BAN00028: 28 0.278464 0.419314 1.99150573 :BAN00029: 29 0.347326 0.421249 1.87643991 :BAN00030: 30 0.349429 0.427063 1.85528293 :BAN00031: 31 0.392489 0.502243 0.16190839 :BAN00032: 32 0.394647 0.508460 0.11486304 :BAN00033: 33 0.477982 0.576559 0.00000000 :BAN00034: 34 0.478089 0.576559 0.00000000 :BAN00035: 35 0.588245 0.846344 0.00000000 :BAN00036: 36 0.737469 0.871844 0.00000000 :BAN00037: 37 0.803226 0.955832 0.00000000 Energy to separate low and high energystates: -0.07755 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40775 :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 = 13.159423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3766 6.4284 6.3078 0.0364 2.1159 4.3125 0.0000 1.4325 1.3049 1.1645 2.4060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0638 -0.6301 6.0486 -3.4252 0.0550 -0.6263 0.0069 -0.7557 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3128 0.0428 0.3798 0.1615 6.2528 0.2908 0.0294 0.1774 :VZZ001: EFG INSIDE SPHERE 1 = -1.616382 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.557100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4115 2.072510.0566 0.0137 0.7106 1.3617 0.0000 2.0111 2.0100 2.0093 4.0261 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2950 -0.5982 0.0224 -0.6718 9.9817 -3.1104 0.0003 -2.7014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1165 0.1252 2.0501 0.1218 0.0750 0.2237 0.0135 0.3109 :VZZ002: EFG INSIDE SPHERE 2 = -5.391349 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -100.877569946 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.313940840 Ry :2S 001: 2S -59.221875238 Ry :2PP001: 2P* -50.925407570 Ry :2P 001: 2P -50.007902772 Ry :3S 001: 3S -5.941624253 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 932.561 0.000 0.000 -932.561 :1S 002: 1S -918.003464392 Ry :2S 002: 2S -117.272297088 Ry :2PP002: 2P* -105.119330694 Ry :2P 002: 2P -102.050030081 Ry :3S 002: 3S -14.891856207 Ry :3PP002: 3P* -10.736879255 Ry :3P 002: 3P -10.305532301 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.697156 0.000000 14881.931573 14887.628729 :RTO002: 2 54.684968 0.000000 39111.975927 39166.660894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5669113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1584117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5566988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99713 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.4901090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1263054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6286401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3542605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0946289 :DIS : CHARGE DISTANCE ( 0.3542605 for atom 1 spin 1) 0.2244447 :BIG check (qbig,qrms,qtot) 0.118D+00 0.183D+00 0.224D+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 11.04513 DISTAN 0.2300311 :CHARG: CLM CHARGE TOTAL 3.20576 DISTAN 0.0532699 :REDuction and DMIX in Broyd: 0.7383 0.1477 :INFO : Dynamic rescale 0.156D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9504 Expected 1.0000 Next 0.4945 All 0.9396 :INFO : Bounds 0.266D-01 0.200D+00 0.202D+00 0.266D-01 :DIRM : MEMORY 1/8 RESCALE 1.564 RED 0.950 PRED 1.000 NEXT 0.494 :INFO : DMIXM and Projections 0.266D-01 0.494D+00 :DIRP : |BROYD|= 0.669D+00 |PRATT|= 0.551D-01 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.122D+01 |PRATT|= 0.100D+00 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5156372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1367716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6054098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.257935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 712.969 0.000 0.000 712.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 712.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 712.969000000 partial forces --------- :ITE003: 3. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.32495E+00 :EFG001: EFG = -0.45657 *10**21 V / m**2 V20 TOT/SRF= -0.39540 -0.04338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22828 0.00000 0.00000 0.22828 0.00000 0.00000 0.00000 0.22828 0.00000 0.00000 0.22828 0.00000 0.00000 0.00000 -0.45657 0.00000 0.00000 -0.45657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.10803E+00 :EFG002: EFG = -1.81190 *10**21 V / m**2 V20 TOT/SRF= -1.56915 0.01819 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90595 0.00000 0.00000 0.90595 0.00000 0.00000 0.00000 0.90595 0.00000 0.00000 0.90595 0.00000 0.00000 0.00000 -1.81190 0.00000 0.00000 -1.81190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 432.391 0.000 0.000 432.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6101602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6101602E-03 :DEN : DENSITY INTEGRALS = -6226.071005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64811 0.64332 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.49328 -0.64811 -0.84517 v5,v5c,v5x 0.15922 0.64332 -0.48411 :VZERY:v0,v0c,v0x -0.70926 0.00000 -0.70926 v5,v5c,v5x -0.70926 0.00000 -0.70926 :VZERX:v0,v0c,v0x 0.10071 0.75798 -0.65726 v5,v5c,v5x 0.10071 0.75798 -0.65726 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1450 E(BOTTOM)= -3.180 E(TOP)= -3.110 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.570 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920824 -3.4920824 -3.4833157 -3.4833157 -3.4818415 :EIG00006: -3.4798927 -3.1416651 -3.1415754 -3.1413606 -3.1413606 :EIG00011: -3.1413255 -3.1413255 -3.1410929 -3.1410741 -3.1407873 :EIG00016: -3.1407492 -0.6670043 -0.5786439 -0.0309787 0.1103954 :EIG00021: 0.1255823 0.1255823 0.1685775 0.1685775 0.2135698 :EIG00026: 0.3382218 0.3440427 0.4010488 0.4019771 0.4019771 :EIG00031: 0.4319164 0.4520485 0.5547273 0.5547273 0.5928070 :EIG00036: 0.7638781 0.8179506 0.9032771 0.9032771 0.9247138 :EIG00041: 1.2876380 1.3514985 1.3573101 1.3737668 1.3837380 :EIG00046: 1.3961155 1.3961155 1.4317679 1.4668790 1.4668790 :EIG00051: 1.5864780 1.5864780 1.6836423 1.7203571 1.8898752 :EIG00056: 1.9792539 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.097991 0.153639 2.00000000 :BAN00023: 23 0.129032 0.192995 2.00000000 :BAN00024: 24 0.147750 0.192995 2.00000000 :BAN00025: 25 0.213570 0.290917 2.00000000 :BAN00026: 26 0.262387 0.343297 2.00000000 :BAN00027: 27 0.273742 0.349175 2.00000000 :BAN00028: 28 0.279643 0.401049 1.99050305 :BAN00029: 29 0.334991 0.407187 1.87979518 :BAN00030: 30 0.336436 0.412124 1.84378846 :BAN00031: 31 0.374605 0.482454 0.16371100 :BAN00032: 32 0.376492 0.488733 0.12221555 :BAN00033: 33 0.455589 0.554727 0.00000000 :BAN00034: 34 0.455832 0.554727 0.00000000 :BAN00035: 35 0.592807 0.843547 0.00000000 :BAN00036: 36 0.723567 0.870163 0.00000000 :BAN00037: 37 0.788284 0.947166 0.00000000 Energy to separate low and high energystates: -0.08098 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39110 :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 = 13.201995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3600 6.3997 6.3989 0.0336 2.1113 4.2883 0.0000 1.4477 1.3154 1.1990 2.4368 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0571 -0.6294 6.0432 -3.4583 0.0503 -0.6290 0.0064 -0.7601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.0437 0.3566 0.1584 6.3485 0.2801 0.0272 0.1668 :VZZ001: EFG INSIDE SPHERE 1 = -1.219558 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.565438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4082 2.096010.0463 0.0124 0.7194 1.3765 0.0000 2.0092 2.0089 2.0089 4.0191 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3221 -0.5991 0.0116 -0.7225 9.9820 -3.1412 0.0003 -2.7024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0861 0.1210 2.0844 0.1154 0.0643 0.2329 0.0121 0.3020 :VZZ002: EFG INSIDE SPHERE 2 = -5.678088 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000012 :SUM : SUM OF EIGENVALUES = -102.044045951 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.416697375 Ry :2S 001: 2S -59.317296880 Ry :2PP001: 2P* -51.022693282 Ry :2P 001: 2P -50.105000173 Ry :3S 001: 3S -5.976536641 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.092 0.000 0.000 -398.092 :1S 002: 1S -918.050543875 Ry :2S 002: 2S -117.314616864 Ry :2PP002: 2P* -105.162480991 Ry :2P 002: 2P -102.093063484 Ry :3S 002: 3S -14.924066293 Ry :3PP002: 3P* -10.768898880 Ry :3P 002: 3P -10.337301990 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.389155 0.000000 14883.223637 14888.612792 :RTO002: 2 54.576504 0.000000 39112.372357 39166.948861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.4651030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2010328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5650413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5156372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1367716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6054098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0953496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0585394 :DIS : CHARGE DISTANCE ( 0.0953496 for atom 1 spin 1) 0.0769445 :BIG check (qbig,qrms,qtot) 0.318D-01 0.559D-01 0.769D-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 9.69881 DISTAN 0.1540706 :CHARG: CLM CHARGE TOTAL 3.20546 DISTAN 0.0164298 :REDuction and DMIX in Broyd: 0.9574 0.1915 :INFO : Dynamic rescale 0.135D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.5214 Expected 0.4945 Next 0.9689 All 0.4249 :INFO : Bounds 0.532D-01 0.200D+00 0.103D+00 0.532D-01 :DIRM : MEMORY 2/8 RESCALE 1.346 RED 0.521 PRED 0.494 NEXT 0.969 :INFO : DMIXM and Projections 0.532D-01 0.969D+00 :DIRP : |BROYD|= 0.116D+00 |PRATT|= 0.635D-01 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.159D+00 |PRATT|= 0.820D-01 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5146037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1414478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6012504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.213300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 34.299 0.000 0.000 34.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 34.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 34.299000000 partial forces --------- :ITE004: 4. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.33179E+00 :EFG001: EFG = -0.53968 *10**21 V / m**2 V20 TOT/SRF= -0.46737 -0.03484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.26984 0.00000 0.00000 0.26984 0.00000 0.00000 0.00000 0.26984 0.00000 0.00000 0.26984 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.10732E+00 :EFG002: EFG = -2.17482 *10**21 V / m**2 V20 TOT/SRF= -1.88345 0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08741 0.00000 0.00000 1.08741 0.00000 0.00000 0.00000 1.08741 0.00000 0.00000 1.08741 0.00000 0.00000 0.00000 -2.17482 0.00000 0.00000 -2.17482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.493 0.000 0.000 351.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5459435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5459435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5879734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5879734E-03 :DEN : DENSITY INTEGRALS = -6225.832592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.63653 0.63406 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.47800 -0.63653 -0.84147 v5,v5c,v5x 0.15180 0.63406 -0.48226 :VZERY:v0,v0c,v0x -0.70774 0.00000 -0.70774 v5,v5c,v5x -0.70774 0.00000 -0.70774 :VZERX:v0,v0c,v0x 0.09843 0.75715 -0.65872 v5,v5c,v5x 0.09843 0.75715 -0.65872 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4875 E(BOTTOM)= -3.525 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1525 E(BOTTOM)= -3.185 E(TOP)= -3.120 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.570 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4896563 -3.4896563 -3.4809165 -3.4809165 -3.4789543 :EIG00006: -3.4770118 -3.1468607 -3.1467689 -3.1463837 -3.1463837 :EIG00011: -3.1463496 -3.1463496 -3.1463037 -3.1462852 -3.1457796 :EIG00016: -3.1457424 -0.6676329 -0.5795875 -0.0309747 0.1122043 :EIG00021: 0.1270769 0.1270769 0.1686155 0.1686155 0.2173010 :EIG00026: 0.3399027 0.3464592 0.4040881 0.4044103 0.4044103 :EIG00031: 0.4302219 0.4549228 0.5545654 0.5545654 0.5930745 :EIG00036: 0.7650304 0.8180219 0.9037556 0.9037556 0.9242759 :EIG00041: 1.2853900 1.3501749 1.3564819 1.3719229 1.3829570 :EIG00046: 1.3983371 1.3983371 1.4315904 1.4648877 1.4648877 :EIG00051: 1.5842269 1.5842269 1.6834284 1.7205799 1.8899844 :EIG00056: 1.9788632 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.096810 0.153021 2.00000000 :BAN00023: 23 0.130475 0.193723 2.00000000 :BAN00024: 24 0.147102 0.193723 2.00000000 :BAN00025: 25 0.217301 0.294279 2.00000000 :BAN00026: 26 0.265082 0.344254 2.00000000 :BAN00027: 27 0.277005 0.351744 2.00000000 :BAN00028: 28 0.282888 0.404088 1.99166329 :BAN00029: 29 0.338309 0.406846 1.87440351 :BAN00030: 30 0.339683 0.414631 1.83992846 :BAN00031: 31 0.377666 0.483131 0.16859768 :BAN00032: 32 0.379401 0.489330 0.12540706 :BAN00033: 33 0.457795 0.554565 0.00000000 :BAN00034: 34 0.457968 0.554565 0.00000000 :BAN00035: 35 0.593075 0.843963 0.00000000 :BAN00036: 36 0.723387 0.870942 0.00000000 :BAN00037: 37 0.787549 0.946374 0.00000000 Energy to separate low and high energystates: -0.08097 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39376 :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 = 13.173854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3575 6.3976 6.3754 0.0335 2.1115 4.2861 0.0000 1.4434 1.3121 1.1990 2.4212 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0560 -0.6301 6.0423 -3.4562 0.0494 -0.6304 0.0063 -0.7616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3014 0.0443 0.3554 0.1595 6.3260 0.2832 0.0271 0.1675 :VZZ001: EFG INSIDE SPHERE 1 = -0.957926 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.582510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4080 2.114010.0457 0.0122 0.7259 1.3879 0.0000 2.0092 2.0090 2.0090 4.0185 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3258 -0.6000 0.0103 -0.7355 9.9821 -3.1463 0.0003 -2.7115 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0821 0.1209 2.1034 0.1155 0.0637 0.2384 0.0121 0.3052 :VZZ002: EFG INSIDE SPHERE 2 = -5.861233 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -102.080375924 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.415911923 Ry :2S 001: 2S -59.317353183 Ry :2PP001: 2P* -51.022679207 Ry :2P 001: 2P -50.104990312 Ry :3S 001: 3S -5.974203780 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 383.295 0.000 0.000 -383.295 :1S 002: 1S -918.057359155 Ry :2S 002: 2S -117.320896465 Ry :2PP002: 2P* -105.168848715 Ry :2P 002: 2P -102.099418723 Ry :3S 002: 3S -14.929366746 Ry :3PP002: 3P* -10.774168074 Ry :3P 002: 3P -10.342543076 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.344647 0.000000 14883.271727 14888.616374 :RTO002: 2 54.574741 0.000000 39112.416171 39166.990911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.4872316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1728925 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5821134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99724 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5146037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1414478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6012504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0796063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0487805 :DIS : CHARGE DISTANCE ( 0.0796063 for atom 1 spin 1) 0.0641934 :BIG check (qbig,qrms,qtot) 0.265D-01 0.467D-01 0.642D-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 9.54937 DISTAN 0.1387310 :CHARG: CLM CHARGE TOTAL 3.20556 DISTAN 0.0142961 :REDuction and DMIX in Broyd: 0.9795 0.1959 :INFO : Dynamic rescale 0.125D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8854 Expected 0.9689 Next 0.8008 All 0.8874 :INFO : Bounds 0.600D-01 0.200D+00 0.125D+00 0.600D-01 :DIRM : MEMORY 3/8 RESCALE 1.252 RED 0.885 PRED 0.969 NEXT 0.801 :INFO : DMIXM and Projections 0.600D-01 0.801D+00 :DIRP : |BROYD|= 0.371D+00 |PRATT|= 0.600D-01 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.516D+00 |PRATT|= 0.786D-01 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5145537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5910658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.211734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 31.802 0.000 0.000 -31.802 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -31.802 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -31.802000000 partial forces --------- :ITE005: 5. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.35050E+00 :EFG001: EFG = -0.76536 *10**21 V / m**2 V20 TOT/SRF= -0.66282 -0.01182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38268 0.00000 0.00000 0.38268 0.00000 0.00000 0.00000 0.38268 0.00000 0.00000 0.38268 0.00000 0.00000 0.00000 -0.76536 0.00000 0.00000 -0.76536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.10629E+00 :EFG002: EFG = -3.47372 *10**21 V / m**2 V20 TOT/SRF= -3.00833 0.00612 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.73686 0.00000 0.00000 1.73686 0.00000 0.00000 0.00000 1.73686 0.00000 0.00000 1.73686 0.00000 0.00000 0.00000 -3.47372 0.00000 0.00000 -3.47372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 250.584 0.000 0.000 250.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5349597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5349597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5194391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5194391E-03 :DEN : DENSITY INTEGRALS = -6224.991622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.60389 0.60830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.43029 -0.60389 -0.82640 v5,v5c,v5x 0.13176 0.60830 -0.47654 :VZERY:v0,v0c,v0x -0.70224 0.00000 -0.70224 v5,v5c,v5x -0.70224 0.00000 -0.70224 :VZERX:v0,v0c,v0x 0.09042 0.75426 -0.66385 v5,v5c,v5x 0.09042 0.75426 -0.66385 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.525 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.060 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4875403 -3.4875403 -3.4788961 -3.4788961 -3.4750741 :EIG00006: -3.4731535 -3.1608026 -3.1607062 -3.1602966 -3.1602792 :EIG00011: -3.1597616 -3.1597616 -3.1597284 -3.1597284 -3.1590485 :EIG00016: -3.1590130 -0.6695896 -0.5821940 -0.0312794 0.1154878 :EIG00021: 0.1295615 0.1295615 0.1679910 0.1679910 0.2241242 :EIG00026: 0.3419225 0.3500322 0.4078439 0.4078439 0.4083393 :EIG00031: 0.4251939 0.4585401 0.5522433 0.5522433 0.5933039 :EIG00036: 0.7661970 0.8167384 0.9045438 0.9045438 0.9224553 :EIG00041: 1.2787498 1.3463577 1.3537546 1.3657927 1.3801571 :EIG00046: 1.4034140 1.4034140 1.4307730 1.4590219 1.4590219 :EIG00051: 1.5774126 1.5774126 1.6823437 1.7201846 1.8900585 :EIG00056: 1.9751445 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.092756 0.150360 2.00000000 :BAN00023: 23 0.132083 0.194849 2.00000000 :BAN00024: 24 0.147071 0.194849 2.00000000 :BAN00025: 25 0.224124 0.300073 2.00000000 :BAN00026: 26 0.269649 0.344974 2.00000000 :BAN00027: 27 0.283365 0.355713 2.00000000 :BAN00028: 28 0.289297 0.408326 1.99464101 :BAN00029: 29 0.343860 0.409380 1.86587168 :BAN00030: 30 0.345287 0.418361 1.82948024 :BAN00031: 31 0.382420 0.482724 0.17862208 :BAN00032: 32 0.383836 0.488809 0.13138498 :BAN00033: 33 0.460188 0.552243 0.00000000 :BAN00034: 34 0.460348 0.552243 0.00000000 :BAN00035: 35 0.593304 0.844334 0.00000000 :BAN00036: 36 0.721400 0.871709 0.00000000 :BAN00037: 37 0.784575 0.943335 0.00000000 Energy to separate low and high energystates: -0.08128 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39753 :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 = 13.118300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3510 6.3912 6.3336 0.0331 2.1115 4.2795 0.0000 1.4330 1.3086 1.2032 2.3886 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0534 -0.6321 6.0402 -3.4547 0.0473 -0.6340 0.0061 -0.7661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2976 0.0452 0.3509 0.1609 6.2863 0.2883 0.0268 0.1676 :VZZ001: EFG INSIDE SPHERE 1 = -0.141455 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.617588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4073 2.151810.0440 0.0121 0.7396 1.4121 0.0000 2.0091 2.0091 2.0093 4.0165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3347 -0.6025 0.0078 -0.7800 9.9822 -3.1599 0.0003 -2.7445 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0723 0.1206 2.1440 0.1148 0.0618 0.2504 0.0118 0.3106 :VZZ002: EFG INSIDE SPHERE 2 = -6.165716 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -102.274223331 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.417803449 Ry :2S 001: 2S -59.322740815 Ry :2PP001: 2P* -51.027730898 Ry :2P 001: 2P -50.110064990 Ry :3S 001: 3S -5.972369787 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 431.043 0.000 0.000 -431.043 :1S 002: 1S -918.075271527 Ry :2S 002: 2S -117.337490191 Ry :2PP002: 2P* -105.185659056 Ry :2P 002: 2P -102.116198264 Ry :3S 002: 3S -14.943570913 Ry :3PP002: 3P* -10.788276631 Ry :3P 002: 3P -10.356577727 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.227648 0.000000 14883.419822 14888.647470 :RTO002: 2 54.561489 0.000000 39112.529583 39167.091072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5281779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1173477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6171946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99726 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5145537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5910658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0655448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0431255 :DIS : CHARGE DISTANCE ( 0.0655448 for atom 1 spin 1) 0.0543352 :BIG check (qbig,qrms,qtot) 0.218D-01 0.392D-01 0.543D-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 9.07486 DISTAN 0.0867741 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0123295 :REDuction and DMIX in Broyd: 0.9970 0.1994 :INFO : Dynamic rescale 0.124D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7533 Expected 0.8008 Next 0.4321 All 0.7347 :INFO : Bounds 0.816D-01 0.200D+00 0.231D+00 0.816D-01 :DIRM : MEMORY 4/8 RESCALE 1.243 RED 0.753 PRED 0.801 NEXT 0.432 :INFO : DMIXM and Projections 0.816D-01 0.432D+00 :DIRP : |BROYD|= 0.477D+00 |PRATT|= 0.507D-01 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.650D+00 |PRATT|= 0.783D-01 ANGLE= 15.4 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5163625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1456782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5961406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.212226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 180.459 0.000 0.000 -180.459 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -180.459 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -180.459000000 partial forces --------- :ITE006: 6. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34630E+00 :EFG001: EFG = -0.63316 *10**21 V / m**2 V20 TOT/SRF= -0.54833 -0.02035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.31658 0.00000 0.00000 0.31658 0.00000 0.00000 0.00000 0.31658 0.00000 0.00000 0.31658 0.00000 0.00000 0.00000 -0.63316 0.00000 0.00000 -0.63316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11049E+00 :EFG002: EFG = -5.35777 *10**21 V / m**2 V20 TOT/SRF= -4.63996 0.00211 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.67888 0.00000 0.00000 2.67888 0.00000 0.00000 0.00000 2.67888 0.00000 0.00000 2.67888 0.00000 0.00000 0.00000 -5.35777 0.00000 0.00000 -5.35777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1248.048 0.000 0.000 1248.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4947203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4947203E-03 :DEN : DENSITY INTEGRALS = -6225.484642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59629 0.60956 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38827 -0.59629 -0.79198 v5,v5c,v5x 0.13552 0.60956 -0.47404 :VZERY:v0,v0c,v0x -0.69393 0.00000 -0.69393 v5,v5c,v5x -0.69393 0.00000 -0.69393 :VZERX:v0,v0c,v0x 0.07723 0.74826 -0.67103 v5,v5c,v5x 0.07723 0.74826 -0.67103 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4875 E(BOTTOM)= -3.525 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1625 E(BOTTOM)= -3.195 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4917091 -3.4917091 -3.4830287 -3.4830287 -3.4760177 :EIG00006: -3.4740845 -3.1583510 -3.1582543 -3.1579143 -3.1578955 :EIG00011: -3.1567698 -3.1567698 -3.1567366 -3.1567366 -3.1559350 :EIG00016: -3.1558961 -0.6704037 -0.5825327 -0.0326675 0.1118191 :EIG00021: 0.1267954 0.1267954 0.1663021 0.1663021 0.2179660 :EIG00026: 0.3404655 0.3477177 0.4030624 0.4047938 0.4047938 :EIG00031: 0.4256710 0.4535054 0.5515759 0.5515759 0.5901442 :EIG00036: 0.7622615 0.8153157 0.9014544 0.9014544 0.9201983 :EIG00041: 1.2810416 1.3458352 1.3520221 1.3648716 1.3779730 :EIG00046: 1.3985111 1.3985111 1.4279149 1.4586224 1.4586224 :EIG00051: 1.5779589 1.5779589 1.6801176 1.7171080 1.8881715 :EIG00056: 1.9736307 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.092033 0.149744 2.00000000 :BAN00023: 23 0.129338 0.192589 2.00000000 :BAN00024: 24 0.145006 0.192589 2.00000000 :BAN00025: 25 0.217966 0.294759 2.00000000 :BAN00026: 26 0.265834 0.343980 2.00000000 :BAN00027: 27 0.278135 0.353286 2.00000000 :BAN00028: 28 0.284236 0.403062 1.99381615 :BAN00029: 29 0.339449 0.406320 1.88106336 :BAN00030: 30 0.341932 0.415160 1.82848832 :BAN00031: 31 0.379112 0.480988 0.17150262 :BAN00032: 32 0.380586 0.487152 0.12512955 :BAN00033: 33 0.457205 0.551576 0.00000000 :BAN00034: 34 0.457720 0.551576 0.00000000 :BAN00035: 35 0.590144 0.841312 0.00000000 :BAN00036: 36 0.719554 0.868803 0.00000000 :BAN00037: 37 0.783071 0.942165 0.00000000 Energy to separate low and high energystates: -0.08267 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39348 :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 = 13.138664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3536 6.3936 6.3488 0.0332 2.1115 4.2820 0.0000 1.4280 1.3283 1.2092 2.3833 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0547 -0.6327 6.0412 -3.4572 0.0482 -0.6337 0.0062 -0.7657 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2989 0.0430 0.3524 0.1581 6.3004 0.2842 0.0269 0.1661 :VZZ001: EFG INSIDE SPHERE 1 = 1.021318 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.598728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4066 2.132710.0447 0.0121 0.7318 1.4009 0.0000 2.0092 2.0090 2.0091 4.0173 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3299 -0.6029 0.0091 -0.7556 9.9822 -3.1571 0.0003 -2.7782 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0767 0.1194 2.1237 0.1133 0.0627 0.2432 0.0119 0.3064 :VZZ002: EFG INSIDE SPHERE 2 = -5.744645 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.327877415 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.391636601 Ry :2S 001: 2S -59.308574320 Ry :2PP001: 2P* -51.011760475 Ry :2P 001: 2P -50.094252377 Ry :3S 001: 3S -5.975158726 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1122.690 0.000 0.000 -1122.690 :1S 002: 1S -918.065774198 Ry :2S 002: 2S -117.329716311 Ry :2PP002: 2P* -105.177540084 Ry :2P 002: 2P -102.108126939 Ry :3S 002: 3S -14.940949650 Ry :3PP002: 3P* -10.785605789 Ry :3P 002: 3P -10.353993218 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.270497 0.000000 14883.062866 14888.333363 :RTO002: 2 54.519783 0.000000 39112.387538 39166.907321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5251721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1377076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5983337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5163625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1456782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5961406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0197710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0087299 :DIS : CHARGE DISTANCE ( 0.0197710 for atom 1 spin 1) 0.0142504 :BIG check (qbig,qrms,qtot) 0.659D-02 0.108D-01 0.143D-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 8.81581 DISTAN 0.0211004 :CHARG: CLM CHARGE TOTAL 3.20684 DISTAN 0.0036150 :REDuction and DMIX in Broyd: 1.0719 0.2000 :INFO : Dynamic rescale 0.126D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.2693 Expected 0.4321 Next 0.4440 All 0.2731 :INFO : Bounds 0.163D+00 0.200D+00 0.225D+00 0.163D+00 :DIRM : MEMORY 5/8 RESCALE 1.257 RED 0.269 PRED 0.432 NEXT 0.444 :INFO : DMIXM and Projections 0.163D+00 0.444D+00 :DIRP : |BROYD|= 0.136D+00 |PRATT|= 0.249D-01 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.188D+00 |PRATT|= 0.430D-01 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5187296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1433391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5972961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.210364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 125.358 0.000 0.000 125.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 125.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 125.358000000 partial forces --------- :ITE007: 7. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34381E+00 :EFG001: EFG = -0.28075 *10**21 V / m**2 V20 TOT/SRF= -0.24314 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14037 0.00000 0.00000 0.14037 0.00000 0.00000 0.00000 0.14037 0.00000 0.00000 0.14037 0.00000 0.00000 0.00000 -0.28075 0.00000 0.00000 -0.28075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11164E+00 :EFG002: EFG = -5.83527 *10**21 V / m**2 V20 TOT/SRF= -5.05349 0.00161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.91764 0.00000 0.00000 2.91764 0.00000 0.00000 0.00000 2.91764 0.00000 0.00000 2.91764 0.00000 0.00000 0.00000 -5.83527 0.00000 0.00000 -5.83527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1557.404 0.000 0.000 1557.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5584791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5584791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5022611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5022611E-03 :DEN : DENSITY INTEGRALS = -6225.641031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59511 0.61155 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36531 -0.59511 -0.77020 v5,v5c,v5x 0.13777 0.61155 -0.47379 :VZERY:v0,v0c,v0x -0.69089 0.00000 -0.69089 v5,v5c,v5x -0.69089 0.00000 -0.69089 :VZERX:v0,v0c,v0x 0.07277 0.74655 -0.67378 v5,v5c,v5x 0.07277 0.74655 -0.67378 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1625 E(BOTTOM)= -3.195 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923505 -3.4923505 -3.4836449 -3.4836449 -3.4767515 :EIG00006: -3.4748126 -3.1576335 -3.1575367 -3.1572159 -3.1571967 :EIG00011: -3.1559414 -3.1559414 -3.1559084 -3.1559084 -3.1550843 :EIG00016: -3.1550442 -0.6708756 -0.5828498 -0.0332126 0.1106730 :EIG00021: 0.1256827 0.1256827 0.1655977 0.1655977 0.2162801 :EIG00026: 0.3398362 0.3467447 0.4019804 0.4037669 0.4037669 :EIG00031: 0.4260864 0.4525616 0.5514355 0.5514355 0.5890176 :EIG00036: 0.7611576 0.8148137 0.9004206 0.9004206 0.9193924 :EIG00041: 1.2819498 1.3459295 1.3514057 1.3647501 1.3774262 :EIG00046: 1.3966611 1.3966611 1.4268485 1.4586769 1.4586769 :EIG00051: 1.5782767 1.5782767 1.6795295 1.7159566 1.8874373 :EIG00056: 1.9729853 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091843 0.149448 2.00000000 :BAN00023: 23 0.128227 0.191620 2.00000000 :BAN00024: 24 0.144404 0.191620 2.00000000 :BAN00025: 25 0.216280 0.293277 2.00000000 :BAN00026: 26 0.264617 0.343632 2.00000000 :BAN00027: 27 0.276355 0.352277 2.00000000 :BAN00028: 28 0.282460 0.401980 1.99344917 :BAN00029: 29 0.338143 0.405288 1.88181147 :BAN00030: 30 0.340668 0.414055 1.83027024 :BAN00031: 31 0.377961 0.480610 0.17022620 :BAN00032: 32 0.379476 0.486801 0.12425669 :BAN00033: 33 0.456503 0.551436 0.00000000 :BAN00034: 34 0.457033 0.551436 0.00000000 :BAN00035: 35 0.589018 0.840200 0.00000000 :BAN00036: 36 0.719085 0.867757 0.00000000 :BAN00037: 37 0.782861 0.941936 0.00000000 Energy to separate low and high energystates: -0.08321 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39242 :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 = 13.144894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3545 6.3950 6.3524 0.0333 2.1115 4.2832 0.0000 1.4283 1.3284 1.2080 2.3877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0551 -0.6332 6.0416 -3.4576 0.0487 -0.6337 0.0063 -0.7655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2994 0.0421 0.3533 0.1573 6.3038 0.2828 0.0270 0.1655 :VZZ001: EFG INSIDE SPHERE 1 = 0.924059 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.592938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4065 2.126410.0452 0.0122 0.7293 1.3971 0.0000 2.0094 2.0090 2.0091 4.0176 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6033 0.0096 -0.7472 9.9822 -3.1564 0.0003 -2.7873 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1190 2.1169 0.1128 0.0630 0.2405 0.0119 0.3050 :VZZ002: EFG INSIDE SPHERE 2 = -5.620205 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000013 :SUM : SUM OF EIGENVALUES = -102.344844089 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.383545081 Ry :2S 001: 2S -59.303429119 Ry :2PP001: 2P* -51.006142336 Ry :2P 001: 2P -50.088675892 Ry :3S 001: 3S -5.975655807 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1330.849 0.000 0.000 -1330.849 :1S 002: 1S -918.063346875 Ry :2S 002: 2S -117.327638717 Ry :2PP002: 2P* -105.175387384 Ry :2P 002: 2P -102.105984594 Ry :3S 002: 3S -14.940203324 Ry :3PP002: 3P* -10.784848811 Ry :3P 002: 3P -10.353260826 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.289578 0.000000 14882.948207 14888.237786 :RTO002: 2 54.517457 0.000000 39112.351316 39166.868773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5243060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1439362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5925431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99726 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5187296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1433391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5972961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052157 :DIS : CHARGE DISTANCE ( 0.0061135 for atom 1 spin 1) 0.0056646 :BIG check (qbig,qrms,qtot) 0.204D-02 0.402D-02 0.566D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.80707 DISTAN 0.0029457 :CHARG: CLM CHARGE TOTAL 3.20708 DISTAN 0.0015498 :REDuction and DMIX in Broyd: 1.0887 0.2000 :INFO : Dynamic rescale 0.134D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3188 Expected 0.4440 Next 0.4818 All 0.3519 :INFO : Bounds 0.326D+00 0.200D+00 0.208D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.337 RED 0.319 PRED 0.444 NEXT 0.482 :INFO : DMIXM and Projections 0.200D+00 0.482D+00 :DIRP : |BROYD|= 0.720D-02 |PRATT|= 0.453D-02 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.381D-01 |PRATT|= 0.189D-01 ANGLE= 20.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5233433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1428716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5954567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.210035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 226.555 0.000 0.000 226.555 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 226.555 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 226.555000000 partial forces --------- :ITE008: 8. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34332E+00 :EFG001: EFG = 0.20535 *10**21 V / m**2 V20 TOT/SRF= 0.17784 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10268 0.00000 0.00000 -0.10268 0.00000 0.00000 0.00000 -0.10268 0.00000 0.00000 -0.10268 0.00000 0.00000 0.00000 0.20535 0.00000 0.00000 0.20535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11125E+00 :EFG002: EFG = -5.71669 *10**21 V / m**2 V20 TOT/SRF= -4.95080 0.00255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.85835 0.00000 0.00000 2.85835 0.00000 0.00000 0.00000 2.85835 0.00000 0.00000 2.85835 0.00000 0.00000 0.00000 -5.71669 0.00000 0.00000 -5.71669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1523.326 0.000 0.000 1523.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5577300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5577300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4977199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4977199E-03 :DEN : DENSITY INTEGRALS = -6225.463844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59478 0.61220 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36450 -0.59478 -0.76972 v5,v5c,v5x 0.13795 0.61220 -0.47425 :VZERY:v0,v0c,v0x -0.69093 0.00000 -0.69093 v5,v5c,v5x -0.69093 0.00000 -0.69093 :VZERX:v0,v0c,v0x 0.07256 0.74667 -0.67410 v5,v5c,v5x 0.07256 0.74667 -0.67410 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923318 -3.4923318 -3.4836260 -3.4836260 -3.4783678 :EIG00006: -3.4764313 -3.1590350 -3.1589386 -3.1586169 -3.1585978 :EIG00011: -3.1574231 -3.1574231 -3.1573904 -3.1573904 -3.1565908 :EIG00016: -3.1565508 -0.6714235 -0.5834657 -0.0336448 0.1104825 :EIG00021: 0.1250726 0.1250726 0.1651078 0.1651078 0.2163804 :EIG00026: 0.3389055 0.3458075 0.4021941 0.4030503 0.4030503 :EIG00031: 0.4257790 0.4527820 0.5507875 0.5507875 0.5887627 :EIG00036: 0.7610703 0.8143657 0.9002034 0.9002034 0.9190148 :EIG00041: 1.2816044 1.3459057 1.3510130 1.3645545 1.3773564 :EIG00046: 1.3964414 1.3964414 1.4264925 1.4584979 1.4584979 :EIG00051: 1.5779681 1.5779681 1.6795492 1.7155917 1.8871649 :EIG00056: 1.9728312 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091493 0.149037 2.00000000 :BAN00023: 23 0.127763 0.191077 2.00000000 :BAN00024: 24 0.144069 0.191077 2.00000000 :BAN00025: 25 0.216380 0.293163 2.00000000 :BAN00026: 26 0.264141 0.342778 2.00000000 :BAN00027: 27 0.275929 0.351309 2.00000000 :BAN00028: 28 0.281944 0.402194 1.99323852 :BAN00029: 29 0.337761 0.404573 1.87572266 :BAN00030: 30 0.339855 0.413344 1.83322605 :BAN00031: 31 0.377163 0.480164 0.17169466 :BAN00032: 32 0.378708 0.486357 0.12611810 :BAN00033: 33 0.456114 0.550787 0.00000000 :BAN00034: 34 0.456505 0.550787 0.00000000 :BAN00035: 35 0.588763 0.839839 0.00000000 :BAN00036: 36 0.718757 0.867358 0.00000000 :BAN00037: 37 0.782773 0.941731 0.00000000 Energy to separate low and high energystates: -0.08364 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39213 :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 = 13.145807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3546 6.3950 6.3532 0.0333 2.1115 4.2834 0.0000 1.4316 1.3204 1.2046 2.3967 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0551 -0.6338 6.0416 -3.4582 0.0487 -0.6343 0.0063 -0.7659 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2994 0.0417 0.3534 0.1569 6.3047 0.2824 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.280884 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.593525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.126910.0452 0.0122 0.7295 1.3973 0.0000 2.0094 2.0090 2.0091 4.0176 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6038 0.0096 -0.7474 9.9822 -3.1578 0.0003 -2.7862 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1186 2.1171 0.1123 0.0631 0.2399 0.0119 0.3046 :VZZ002: EFG INSIDE SPHERE 2 = -5.625863 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.393231289 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.387532059 Ry :2S 001: 2S -59.305462731 Ry :2PP001: 2P* -51.008431445 Ry :2P 001: 2P -50.090942127 Ry :3S 001: 3S -5.976184676 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1307.141 0.000 0.000 -1307.141 :1S 002: 1S -918.066314859 Ry :2S 002: 2S -117.330058092 Ry :2PP002: 2P* -105.177903641 Ry :2P 002: 2P -102.108487370 Ry :3S 002: 3S -14.941686734 Ry :3PP002: 3P* -10.786333856 Ry :3P 002: 3P -10.354731988 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.289290 0.000000 14882.990088 14888.279378 :RTO002: 2 54.534647 0.000000 39112.382388 39166.917035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5212934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1448495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5931295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5233433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1428716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5954567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027166 :DIS : CHARGE DISTANCE ( 0.0050150 for atom 1 spin 1) 0.0038658 :BIG check (qbig,qrms,qtot) 0.167D-02 0.285D-02 0.387D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.79307 DISTAN 0.0019294 :CHARG: CLM CHARGE TOTAL 3.20701 DISTAN 0.0009095 :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.140D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.6219 Expected 0.4818 Next 0.3252 All 0.5913 :INFO : Bounds 0.338D+00 0.200D+00 0.308D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 1.401 RED 0.622 PRED 0.482 NEXT 0.325 :INFO : DMIXM and Projections 0.200D+00 0.325D+00 :DIRP : |BROYD|= 0.128D-01 |PRATT|= 0.311D-02 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.211D-01 |PRATT|= 0.112D-01 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5247786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1427503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5948604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.210000 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 216.185 0.000 0.000 216.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 216.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 216.185000000 partial forces --------- :ITE009: 9. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34289E+00 :EFG001: EFG = 0.27643 *10**21 V / m**2 V20 TOT/SRF= 0.23940 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13822 0.00000 0.00000 -0.13822 0.00000 0.00000 0.00000 -0.13822 0.00000 0.00000 -0.13822 0.00000 0.00000 0.00000 0.27643 0.00000 0.00000 0.27643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11116E+00 :EFG002: EFG = -5.69139 *10**21 V / m**2 V20 TOT/SRF= -4.92889 0.00314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.84570 0.00000 0.00000 2.84570 0.00000 0.00000 0.00000 2.84570 0.00000 0.00000 2.84570 0.00000 0.00000 0.00000 -5.69139 0.00000 0.00000 -5.69139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1527.588 0.000 0.000 1527.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5578971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5578971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4958431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4958431E-03 :DEN : DENSITY INTEGRALS = -6225.457743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59475 0.61255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36285 -0.59475 -0.76810 v5,v5c,v5x 0.13815 0.61255 -0.47441 :VZERY:v0,v0c,v0x -0.69069 0.00000 -0.69069 v5,v5c,v5x -0.69069 0.00000 -0.69069 :VZERX:v0,v0c,v0x 0.07208 0.74649 -0.67441 v5,v5c,v5x 0.07208 0.74649 -0.67441 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4919045 -3.4919045 -3.4831920 -3.4831920 -3.4780558 :EIG00006: -3.4761180 -3.1593722 -3.1592754 -3.1589559 -3.1589367 :EIG00011: -3.1577949 -3.1577949 -3.1577623 -3.1577623 -3.1569742 :EIG00016: -3.1569342 -0.6716468 -0.5836938 -0.0338269 0.1104059 :EIG00021: 0.1250220 0.1250220 0.1649637 0.1649637 0.2165229 :EIG00026: 0.3390865 0.3460074 0.4025151 0.4032557 0.4032557 :EIG00031: 0.4257530 0.4531454 0.5509040 0.5509040 0.5886098 :EIG00036: 0.7611141 0.8144043 0.9000252 0.9000252 0.9189497 :EIG00041: 1.2816230 1.3459818 1.3508798 1.3645338 1.3773080 :EIG00046: 1.3962469 1.3962469 1.4262953 1.4584942 1.4584942 :EIG00051: 1.5779385 1.5779385 1.6795456 1.7154640 1.8870071 :EIG00056: 1.9728284 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091409 0.148933 2.00000000 :BAN00023: 23 0.127608 0.190923 2.00000000 :BAN00024: 24 0.143956 0.190923 2.00000000 :BAN00025: 25 0.216523 0.293337 2.00000000 :BAN00026: 26 0.264283 0.342950 2.00000000 :BAN00027: 27 0.275966 0.351514 2.00000000 :BAN00028: 28 0.281972 0.402515 1.99334972 :BAN00029: 29 0.337970 0.404775 1.87488742 :BAN00030: 30 0.340035 0.413522 1.83340489 :BAN00031: 31 0.377404 0.480314 0.17201450 :BAN00032: 32 0.378948 0.486496 0.12634346 :BAN00033: 33 0.456400 0.550904 0.00000000 :BAN00034: 34 0.456779 0.550904 0.00000000 :BAN00035: 35 0.588610 0.839695 0.00000000 :BAN00036: 36 0.718821 0.867283 0.00000000 :BAN00037: 37 0.782815 0.941710 0.00000000 Energy to separate low and high energystates: -0.08383 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39237 :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 = 13.143605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3953 6.3507 0.0333 2.1116 4.2836 0.0000 1.4313 1.3195 1.2039 2.3960 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6339 6.0416 -3.4578 0.0487 -0.6346 0.0063 -0.7661 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2995 0.0415 0.3537 0.1568 6.3020 0.2826 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.239635 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.127710.0454 0.0122 0.7299 1.3978 0.0000 2.0094 2.0091 2.0091 4.0177 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6041 0.0098 -0.7470 9.9822 -3.1582 0.0003 -2.7869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1179 0.1122 0.0632 0.2400 0.0120 0.3048 :VZZ002: EFG INSIDE SPHERE 2 = -5.646198 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.395989375 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.387222676 Ry :2S 001: 2S -59.304702342 Ry :2PP001: 2P* -51.007716962 Ry :2P 001: 2P -50.090223609 Ry :3S 001: 3S -5.975746259 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1309.702 0.000 0.000 -1309.702 :1S 002: 1S -918.067013887 Ry :2S 002: 2S -117.330625773 Ry :2PP002: 2P* -105.178495830 Ry :2P 002: 2P -102.109076170 Ry :3S 002: 3S -14.942049966 Ry :3PP002: 3P* -10.786698478 Ry :3P 002: 3P -10.355094812 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290863 0.000000 14882.987094 14888.277958 :RTO002: 2 54.539981 0.000000 39112.388594 39166.928575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5235258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1426468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5942155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5247786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1427503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5948604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011063 :DIS : CHARGE DISTANCE ( 0.0011547 for atom 1 spin 1) 0.0011305 :BIG check (qbig,qrms,qtot) 0.385D-03 0.800D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.78643 DISTAN 0.0004326 :CHARG: CLM CHARGE TOTAL 3.20701 DISTAN 0.0002781 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.147D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2681 Expected 0.3252 Next 0.5620 All 0.2998 :INFO : Bounds 0.400D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 1.466 RED 0.268 PRED 0.325 NEXT 0.562 :INFO : DMIXM and Projections 0.178D+00 0.562D+00 :DIRP : |BROYD|= 0.228D-02 |PRATT|= 0.650D-03 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.933D-02 |PRATT|= 0.300D-02 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5258024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1426298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 217.886 0.000 0.000 217.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 217.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 217.886000000 partial forces --------- :ITE010: 10. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34282E+00 :EFG001: EFG = 0.26175 *10**21 V / m**2 V20 TOT/SRF= 0.22668 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13087 0.00000 0.00000 -0.13087 0.00000 0.00000 0.00000 -0.13087 0.00000 0.00000 -0.13087 0.00000 0.00000 0.00000 0.26175 0.00000 0.00000 0.26175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11107E+00 :EFG002: EFG = -5.64937 *10**21 V / m**2 V20 TOT/SRF= -4.89250 0.00357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.82468 0.00000 0.00000 2.82468 0.00000 0.00000 0.00000 2.82468 0.00000 0.00000 2.82468 0.00000 0.00000 0.00000 -5.64937 0.00000 0.00000 -5.64937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1506.899 0.000 0.000 1506.899 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5575502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5575502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4935789E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4935789E-03 :DEN : DENSITY INTEGRALS = -6225.436166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59482 0.61255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36279 -0.59482 -0.76797 v5,v5c,v5x 0.13806 0.61255 -0.47449 :VZERY:v0,v0c,v0x -0.69068 0.00000 -0.69068 v5,v5c,v5x -0.69068 0.00000 -0.69068 :VZERX:v0,v0c,v0x 0.07199 0.74647 -0.67448 v5,v5c,v5x 0.07199 0.74647 -0.67448 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4919710 -3.4919710 -3.4832586 -3.4832586 -3.4780468 :EIG00006: -3.4761091 -3.1594497 -3.1593529 -3.1590335 -3.1590144 :EIG00011: -3.1579020 -3.1579020 -3.1578695 -3.1578695 -3.1570901 :EIG00016: -3.1570501 -0.6717188 -0.5837694 -0.0339330 0.1103093 :EIG00021: 0.1249928 0.1249928 0.1649139 0.1649139 0.2164565 :EIG00026: 0.3390712 0.3460209 0.4024490 0.4032400 0.4032400 :EIG00031: 0.4256460 0.4530793 0.5508618 0.5508618 0.5886021 :EIG00036: 0.7610944 0.8144021 0.8999392 0.8999392 0.9189587 :EIG00041: 1.2815360 1.3459908 1.3508300 1.3644858 1.3772703 :EIG00046: 1.3962259 1.3962259 1.4262582 1.4584738 1.4584738 :EIG00051: 1.5778603 1.5778603 1.6795848 1.7154403 1.8869737 :EIG00056: 1.9727484 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091370 0.148868 2.00000000 :BAN00023: 23 0.127566 0.190877 2.00000000 :BAN00024: 24 0.143838 0.190877 2.00000000 :BAN00025: 25 0.216456 0.293287 2.00000000 :BAN00026: 26 0.264249 0.342925 2.00000000 :BAN00027: 27 0.275938 0.351527 2.00000000 :BAN00028: 28 0.281948 0.402449 1.99337996 :BAN00029: 29 0.337934 0.404759 1.87518115 :BAN00030: 30 0.340021 0.413505 1.83325051 :BAN00031: 31 0.377394 0.480262 0.17194339 :BAN00032: 32 0.378936 0.486440 0.12624499 :BAN00033: 33 0.456361 0.550862 0.00000000 :BAN00034: 34 0.456747 0.550862 0.00000000 :BAN00035: 35 0.588602 0.839670 0.00000000 :BAN00036: 36 0.718806 0.867252 0.00000000 :BAN00037: 37 0.782767 0.941658 0.00000000 Energy to separate low and high energystates: -0.08393 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39233 :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 = 13.143362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3953 6.3504 0.0333 2.1116 4.2836 0.0000 1.4311 1.3198 1.2041 2.3954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0551 -0.6341 6.0416 -3.4578 0.0487 -0.6346 0.0063 -0.7662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2995 0.0414 0.3537 0.1568 6.3018 0.2825 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.270605 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4068 2.128010.0454 0.0122 0.7300 1.3981 0.0000 2.0094 2.0091 2.0091 4.0177 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6041 0.0098 -0.7473 9.9822 -3.1583 0.0003 -2.7869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1182 0.1122 0.0631 0.2399 0.0120 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.662210 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.399891300 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388226402 Ry :2S 001: 2S -59.305166558 Ry :2PP001: 2P* -51.008252710 Ry :2P 001: 2P -50.090752955 Ry :3S 001: 3S -5.975786846 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1296.346 0.000 0.000 -1296.346 :1S 002: 1S -918.067247941 Ry :2S 002: 2S -117.330796305 Ry :2PP002: 2P* -105.178678303 Ry :2P 002: 2P -102.109257007 Ry :3S 002: 3S -14.942139640 Ry :3PP002: 3P* -10.786790686 Ry :3P 002: 3P -10.355187318 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290625 0.000000 14882.998478 14888.289103 :RTO002: 2 54.541164 0.000000 39112.390366 39166.931530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5235440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5258024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1426298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003663 :DIS : CHARGE DISTANCE ( 0.0004057 for atom 1 spin 1) 0.0003860 :BIG check (qbig,qrms,qtot) 0.135D-03 0.273D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.78167 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0001056 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.152D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3504 Expected 0.5620 Next 0.2838 All 0.3769 :INFO : Bounds 0.356D+00 0.200D+00 0.352D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.523 RED 0.350 PRED 0.562 NEXT 0.284 :INFO : DMIXM and Projections 0.200D+00 0.284D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.242D-03 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.441D-02 |PRATT|= 0.128D-02 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 210.553 0.000 0.000 210.553 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 210.553 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 210.553000000 partial forces --------- :ITE011: 11. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34281E+00 :EFG001: EFG = 0.24754 *10**21 V / m**2 V20 TOT/SRF= 0.21437 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12377 0.00000 0.00000 -0.12377 0.00000 0.00000 0.00000 -0.12377 0.00000 0.00000 -0.12377 0.00000 0.00000 0.00000 0.24754 0.00000 0.00000 0.24754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11104E+00 :EFG002: EFG = -5.63304 *10**21 V / m**2 V20 TOT/SRF= -4.87835 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81652 0.00000 0.00000 2.81652 0.00000 0.00000 0.00000 2.81652 0.00000 0.00000 2.81652 0.00000 0.00000 0.00000 -5.63304 0.00000 0.00000 -5.63304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1496.045 0.000 0.000 1496.045 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4922493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4922493E-03 :DEN : DENSITY INTEGRALS = -6225.434814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59485 0.61254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36277 -0.59485 -0.76793 v5,v5c,v5x 0.13801 0.61254 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67451 v5,v5c,v5x 0.07194 0.74646 -0.67451 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920183 -3.4920183 -3.4833062 -3.4833062 -3.4780446 :EIG00006: -3.4761069 -3.1593667 -3.1592699 -3.1589505 -3.1589314 :EIG00011: -3.1578298 -3.1578298 -3.1577972 -3.1577972 -3.1570207 :EIG00016: -3.1569808 -0.6717252 -0.5837736 -0.0339665 0.1102743 :EIG00021: 0.1249892 0.1249892 0.1649069 0.1649069 0.2164183 :EIG00026: 0.3390621 0.3460229 0.4024047 0.4032286 0.4032286 :EIG00031: 0.4256043 0.4530329 0.5508480 0.5508480 0.5886175 :EIG00036: 0.7610920 0.8144041 0.8999082 0.8999082 0.9189647 :EIG00041: 1.2815069 1.3459984 1.3508242 1.3644663 1.3772552 :EIG00046: 1.3962262 1.3962262 1.4262520 1.4584736 1.4584736 :EIG00051: 1.5778321 1.5778321 1.6796145 1.7154400 1.8869797 :EIG00056: 1.9727096 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091363 0.148851 2.00000000 :BAN00023: 23 0.127561 0.190872 2.00000000 :BAN00024: 24 0.143798 0.190872 2.00000000 :BAN00025: 25 0.216418 0.293256 2.00000000 :BAN00026: 26 0.264230 0.342911 2.00000000 :BAN00027: 27 0.275925 0.351529 2.00000000 :BAN00028: 28 0.281938 0.402405 1.99338904 :BAN00029: 29 0.337910 0.404747 1.87538321 :BAN00030: 30 0.340011 0.413494 1.83316456 :BAN00031: 31 0.377384 0.480237 0.17188567 :BAN00032: 32 0.378926 0.486414 0.12617752 :BAN00033: 33 0.456336 0.550848 0.00000000 :BAN00034: 34 0.456726 0.550848 0.00000000 :BAN00035: 35 0.588618 0.839674 0.00000000 :BAN00036: 36 0.718804 0.867250 0.00000000 :BAN00037: 37 0.782746 0.941640 0.00000000 Energy to separate low and high energystates: -0.08397 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.143385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3953 6.3504 0.0333 2.1116 4.2836 0.0000 1.4311 1.3201 1.2041 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0551 -0.6341 6.0416 -3.4578 0.0487 -0.6347 0.0063 -0.7662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2995 0.0414 0.3537 0.1567 6.3017 0.2825 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.290401 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128010.0454 0.0122 0.7300 1.3980 0.0000 2.0094 2.0091 2.0091 4.0177 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6042 0.0098 -0.7475 9.9822 -3.1582 0.0003 -2.7868 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1182 2.1182 0.1121 0.0631 0.2399 0.0120 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.668277 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.399199986 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388674650 Ry :2S 001: 2S -59.305397245 Ry :2PP001: 2P* -51.008513074 Ry :2P 001: 2P -50.091010656 Ry :3S 001: 3S -5.975818835 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1289.448 0.000 0.000 -1289.448 :1S 002: 1S -918.067117456 Ry :2S 002: 2S -117.330667091 Ry :2PP002: 2P* -105.178548663 Ry :2P 002: 2P -102.109127440 Ry :3S 002: 3S -14.942055330 Ry :3PP002: 3P* -10.786708234 Ry :3P 002: 3P -10.355106776 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290562 0.000000 14883.003470 14888.294032 :RTO002: 2 54.540478 0.000000 39112.388360 39166.928837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5235248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000771 :DIS : CHARGE DISTANCE ( 0.0001343 for atom 1 spin 1) 0.0001057 :BIG check (qbig,qrms,qtot) 0.448D-04 0.774D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77935 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0000290 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.159D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.2631 Expected 0.2838 Next 0.7196 All 0.2739 :INFO : Bounds 0.400D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 1.594 RED 0.263 PRED 0.284 NEXT 0.720 :INFO : DMIXM and Projections 0.139D+00 0.720D+00 :DIRP : |BROYD|= 0.725D-04 |PRATT|= 0.441D-04 ANGLE= 18.7 DEGREES :DIRB : |BROYD|= 0.323D-03 |PRATT|= 0.243D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.597 0.000 0.000 206.597 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.597000000 partial forces --------- :ITE012: 12. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34281E+00 :EFG001: EFG = 0.24702 *10**21 V / m**2 V20 TOT/SRF= 0.21393 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12351 0.00000 0.00000 -0.12351 0.00000 0.00000 0.00000 -0.12351 0.00000 0.00000 -0.12351 0.00000 0.00000 0.00000 0.24702 0.00000 0.00000 0.24702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11105E+00 :EFG002: EFG = -5.63423 *10**21 V / m**2 V20 TOT/SRF= -4.87938 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81711 0.00000 0.00000 2.81711 0.00000 0.00000 0.00000 2.81711 0.00000 0.00000 2.81711 0.00000 0.00000 0.00000 -5.63423 0.00000 0.00000 -5.63423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1495.420 0.000 0.000 1495.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4920824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4920824E-03 :DEN : DENSITY INTEGRALS = -6225.436679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59484 0.61253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36277 -0.59484 -0.76793 v5,v5c,v5x 0.13801 0.61253 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67451 v5,v5c,v5x 0.07194 0.74646 -0.67451 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920229 -3.4920229 -3.4833109 -3.4833109 -3.4780531 :EIG00006: -3.4761154 -3.1593368 -3.1592400 -3.1589206 -3.1589015 :EIG00011: -3.1577986 -3.1577986 -3.1577661 -3.1577661 -3.1569891 :EIG00016: -3.1569492 -0.6717176 -0.5837651 -0.0339614 0.1102788 :EIG00021: 0.1249901 0.1249901 0.1649105 0.1649105 0.2164179 :EIG00026: 0.3390569 0.3460167 0.4024023 0.4032240 0.4032240 :EIG00031: 0.4256064 0.4530296 0.5508468 0.5508468 0.5886243 :EIG00036: 0.7610954 0.8144032 0.8999116 0.8999116 0.9189625 :EIG00041: 1.2815103 1.3460007 1.3508294 1.3644658 1.3772569 :EIG00046: 1.3962302 1.3962302 1.4262538 1.4584764 1.4584764 :EIG00051: 1.5778338 1.5778338 1.6796210 1.7154424 1.8869882 :EIG00056: 1.9727089 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.091365 0.148854 2.00000000 :BAN00023: 23 0.127565 0.190876 2.00000000 :BAN00024: 24 0.143803 0.190876 2.00000000 :BAN00025: 25 0.216418 0.293254 2.00000000 :BAN00026: 26 0.264228 0.342907 2.00000000 :BAN00027: 27 0.275924 0.351522 2.00000000 :BAN00028: 28 0.281936 0.402402 1.99338616 :BAN00029: 29 0.337908 0.404743 1.87537228 :BAN00030: 30 0.340007 0.413490 1.83317394 :BAN00031: 31 0.377379 0.480236 0.17188631 :BAN00032: 32 0.378921 0.486413 0.12618130 :BAN00033: 33 0.456331 0.550847 0.00000000 :BAN00034: 34 0.456722 0.550847 0.00000000 :BAN00035: 35 0.588624 0.839678 0.00000000 :BAN00036: 36 0.718804 0.867254 0.00000000 :BAN00037: 37 0.782746 0.941641 0.00000000 Energy to separate low and high energystates: -0.08396 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.143435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3953 6.3504 0.0333 2.1116 4.2836 0.0000 1.4311 1.3201 1.2041 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0551 -0.6341 6.0416 -3.4578 0.0487 -0.6346 0.0063 -0.7662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2995 0.0414 0.3537 0.1567 6.3018 0.2825 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.288822 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.127910.0454 0.0122 0.7300 1.3979 0.0000 2.0094 2.0091 2.0091 4.0177 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6041 0.0098 -0.7475 9.9822 -3.1582 0.0003 -2.7867 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1182 2.1182 0.1121 0.0631 0.2399 0.0120 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.667577 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.398619548 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388675813 Ry :2S 001: 2S -59.305408768 Ry :2PP001: 2P* -51.008523625 Ry :2P 001: 2P -50.091021291 Ry :3S 001: 3S -5.975825367 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1289.084 0.000 0.000 -1289.084 :1S 002: 1S -918.067064037 Ry :2S 002: 2S -117.330619993 Ry :2PP002: 2P* -105.178500425 Ry :2P 002: 2P -102.109079362 Ry :3S 002: 3S -14.942023104 Ry :3PP002: 3P* -10.786676248 Ry :3P 002: 3P -10.355075164 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290568 0.000000 14883.003434 14888.294002 :RTO002: 2 54.540109 0.000000 39112.387784 39166.927893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5235018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000647 :DIS : CHARGE DISTANCE ( 0.0000814 for atom 1 spin 1) 0.0000731 :BIG check (qbig,qrms,qtot) 0.271D-04 0.520D-04 0.731D-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 8.77920 DISTAN 0.0000262 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0000192 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.178D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.7120 Expected 0.7196 Next 0.2370 All 0.6661 :INFO : Bounds 0.200D+00 0.200D+00 0.422D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.776 RED 0.712 PRED 0.720 NEXT 0.237 :INFO : DMIXM and Projections 0.200D+00 0.237D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.536D-04 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.911D-03 |PRATT|= 0.234D-03 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.336 0.000 0.000 206.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.336000000 partial forces --------- :ITE013: 13. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24336 *10**21 V / m**2 V20 TOT/SRF= 0.21075 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12168 0.00000 0.00000 -0.12168 0.00000 0.00000 0.00000 -0.12168 0.00000 0.00000 -0.12168 0.00000 0.00000 0.00000 0.24336 0.00000 0.00000 0.24336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63913 *10**21 V / m**2 V20 TOT/SRF= -4.88363 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81956 0.00000 0.00000 2.81956 0.00000 0.00000 0.00000 2.81956 0.00000 0.00000 2.81956 0.00000 0.00000 0.00000 -5.63913 0.00000 0.00000 -5.63913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.661 0.000 0.000 1494.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4916238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4916238E-03 :DEN : DENSITY INTEGRALS = -6225.439802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59481 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59481 -0.76795 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920171 -3.4920171 -3.4833052 -3.4833052 -3.4780504 :EIG00006: -3.4761127 -3.1593032 -3.1592065 -3.1588869 -3.1588678 :EIG00011: -3.1577606 -3.1577606 -3.1577280 -3.1577280 -3.1569494 :EIG00016: -3.1569095 -0.6717025 -0.5837488 -0.0339460 0.1102951 :EIG00021: 0.1249964 0.1249964 0.1649182 0.1649182 0.2164279 :EIG00026: 0.3390582 0.3460156 0.4024100 0.4032275 0.4032275 :EIG00031: 0.4256152 0.4530361 0.5508512 0.5508512 0.5886404 :EIG00036: 0.7611089 0.8144067 0.8999216 0.8999216 0.9189565 :EIG00041: 1.2815235 1.3460121 1.3508428 1.3644637 1.3772648 :EIG00046: 1.3962420 1.3962420 1.4262545 1.4584842 1.4584842 :EIG00051: 1.5778398 1.5778398 1.6796424 1.7154491 1.8870110 :EIG00056: 1.9727128 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083529 0.151863 2.00000000 :BAN00023: 23 0.124616 0.191984 2.00000000 :BAN00024: 24 0.144292 0.191984 2.00000000 :BAN00025: 25 0.216428 0.306652 2.00000000 :BAN00026: 26 0.260838 0.343064 2.00000000 :BAN00027: 27 0.275884 0.351819 2.00000000 :BAN00028: 28 0.280016 0.402410 1.99151720 :BAN00029: 29 0.336532 0.405286 1.86393222 :BAN00030: 30 0.336532 0.414291 1.82360859 :BAN00031: 31 0.377201 0.486833 0.17868811 :BAN00032: 32 0.377747 0.486833 0.14225388 :BAN00033: 33 0.456424 0.550851 0.00000000 :BAN00034: 34 0.456555 0.550851 0.00000000 :BAN00035: 35 0.588640 0.866019 0.00000000 :BAN00036: 36 0.711657 0.872346 0.00000000 :BAN00037: 37 0.781297 0.983347 0.00000000 Energy to separate low and high energystates: -0.08395 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2824 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.059869 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707445 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -102.397574360 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388596658 Ry :2S 001: 2S -59.305386419 Ry :2PP001: 2P* -51.008494752 Ry :2P 001: 2P -50.090992995 Ry :3S 001: 3S -5.975821260 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.703 0.000 0.000 -1288.703 :1S 002: 1S -918.067024143 Ry :2S 002: 2S -117.330586266 Ry :2PP002: 2P* -105.178466142 Ry :2P 002: 2P -102.109045155 Ry :3S 002: 3S -14.941984256 Ry :3PP002: 3P* -10.786637776 Ry :3P 002: 3P -10.355036737 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290752 0.000000 14883.002501 14888.293254 :RTO002: 2 54.540610 0.000000 39112.387638 39166.928248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1405057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006986 :DIS : CHARGE DISTANCE ( 0.0017221 for atom 1 spin 1) 0.0012104 :BIG check (qbig,qrms,qtot) 0.574D-03 0.929D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77881 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003921 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.208D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 14.8492 Expected 0.2370 Next 0.0494 All 19.7219 :INFO : Bounds 0.100D+00 0.200D+00 0.203D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.080 RED 14.849 PRED 0.237 NEXT 0.049 :INFO : DMIXM and Projections 0.100D+00 0.494D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.155D-03 ANGLE= 97.6 DEGREES :DIRB : |BROYD|= 0.850D-03 |PRATT|= 0.233D-02 ANGLE= 101.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 205.958 0.000 0.000 205.958 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 205.958 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 205.958000000 partial forces --------- :ITE014: 14. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34281E+00 :EFG001: EFG = 0.24692 *10**21 V / m**2 V20 TOT/SRF= 0.21384 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12346 0.00000 0.00000 -0.12346 0.00000 0.00000 0.00000 -0.12346 0.00000 0.00000 -0.12346 0.00000 0.00000 0.00000 0.24692 0.00000 0.00000 0.24692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11105E+00 :EFG002: EFG = -5.63456 *10**21 V / m**2 V20 TOT/SRF= -4.87967 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81728 0.00000 0.00000 2.81728 0.00000 0.00000 0.00000 2.81728 0.00000 0.00000 2.81728 0.00000 0.00000 0.00000 -5.63456 0.00000 0.00000 -5.63456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1495.372 0.000 0.000 1495.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4920504E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4920504E-03 :DEN : DENSITY INTEGRALS = -6225.436688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59483 0.61253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36277 -0.59483 -0.76794 v5,v5c,v5x 0.13801 0.61253 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67451 v5,v5c,v5x 0.07194 0.74646 -0.67451 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920237 -3.4920237 -3.4833117 -3.4833117 -3.4780546 :EIG00006: -3.4761169 -3.1593360 -3.1592392 -3.1589198 -3.1589007 :EIG00011: -3.1577975 -3.1577975 -3.1577650 -3.1577650 -3.1569879 :EIG00016: -3.1569480 -0.6717166 -0.5837641 -0.0339605 0.1102796 :EIG00021: 0.1249900 0.1249900 0.1649108 0.1649108 0.2164179 :EIG00026: 0.3390559 0.3460154 0.4024019 0.4032232 0.4032232 :EIG00031: 0.4256069 0.4530291 0.5508464 0.5508464 0.5886253 :EIG00036: 0.7610959 0.8144030 0.8999122 0.8999122 0.9189619 :EIG00041: 1.2815111 1.3460015 1.3508302 1.3644655 1.3772574 :EIG00046: 1.3962309 1.3962309 1.4262538 1.4584769 1.4584769 :EIG00051: 1.5778341 1.5778341 1.6796225 1.7154427 1.8869897 :EIG00056: 1.9727090 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083524 0.151857 2.00000000 :BAN00023: 23 0.124605 0.191975 2.00000000 :BAN00024: 24 0.144286 0.191975 2.00000000 :BAN00025: 25 0.216418 0.306644 2.00000000 :BAN00026: 26 0.260831 0.343063 2.00000000 :BAN00027: 27 0.275876 0.351819 2.00000000 :BAN00028: 28 0.280009 0.402402 1.99151828 :BAN00029: 29 0.336526 0.405281 1.86395715 :BAN00030: 30 0.336526 0.414286 1.82360044 :BAN00031: 31 0.377196 0.486828 0.17867907 :BAN00032: 32 0.377743 0.486828 0.14224506 :BAN00033: 33 0.456419 0.550846 0.00000000 :BAN00034: 34 0.456550 0.550846 0.00000000 :BAN00035: 35 0.588625 0.866008 0.00000000 :BAN00036: 36 0.711649 0.872336 0.00000000 :BAN00037: 37 0.781291 0.983339 0.00000000 Energy to separate low and high energystates: -0.08396 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39229 :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 = 13.141452 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7666 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2824 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.060742 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1582 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.709125 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.398601304 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388672517 Ry :2S 001: 2S -59.305409436 Ry :2PP001: 2P* -51.008523853 Ry :2P 001: 2P -50.091021558 Ry :3S 001: 3S -5.975826490 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1289.059 0.000 0.000 -1289.059 :1S 002: 1S -918.067065187 Ry :2S 002: 2S -117.330621052 Ry :2PP002: 2P* -105.178501558 Ry :2P 002: 2P -102.109080484 Ry :3S 002: 3S -14.942022007 Ry :3PP002: 3P* -10.786675169 Ry :3P 002: 3P -10.355074051 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290760 0.000000 14883.003385 14888.294145 :RTO002: 2 54.541255 0.000000 39112.387831 39166.929085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1425196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007182 :DIS : CHARGE DISTANCE ( 0.0017624 for atom 1 spin 1) 0.0012403 :BIG check (qbig,qrms,qtot) 0.587D-03 0.952D-03 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77918 DISTAN 0.0001327 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003977 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.245D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0201 Expected 0.0494 Next 0.0059 All 1.0145 :INFO : Bounds 0.986D-01 0.200D+00 0.168D+02 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 2.453 RED 1.020 PRED 0.049 NEXT 0.006 :INFO : DMIXM and Projections 0.986D-01 0.594D-02 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.185D-03 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.233D-02 ANGLE= 78.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.313 0.000 0.000 206.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.313000000 partial forces --------- :ITE015: 15. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24318 *10**21 V / m**2 V20 TOT/SRF= 0.21060 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12159 0.00000 0.00000 -0.12159 0.00000 0.00000 0.00000 -0.12159 0.00000 0.00000 -0.12159 0.00000 0.00000 0.00000 0.24318 0.00000 0.00000 0.24318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63962 *10**21 V / m**2 V20 TOT/SRF= -4.88406 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81981 0.00000 0.00000 2.81981 0.00000 0.00000 0.00000 2.81981 0.00000 0.00000 2.81981 0.00000 0.00000 0.00000 -5.63962 0.00000 0.00000 -5.63962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.690 0.000 0.000 1494.690 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915657E-03 :DEN : DENSITY INTEGRALS = -6225.439045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59480 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59480 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920142 -3.4920142 -3.4833023 -3.4833023 -3.4780487 :EIG00006: -3.4761109 -3.1593153 -3.1592186 -3.1588990 -3.1588799 :EIG00011: -3.1577722 -3.1577722 -3.1577396 -3.1577396 -3.1569609 :EIG00016: -3.1569210 -0.6717035 -0.5837502 -0.0339449 0.1102969 :EIG00021: 0.1249965 0.1249965 0.1649175 0.1649175 0.2164308 :EIG00026: 0.3390592 0.3460166 0.4024129 0.4032291 0.4032291 :EIG00031: 0.4256158 0.4530391 0.5508513 0.5508513 0.5886415 :EIG00036: 0.7611106 0.8144075 0.8999226 0.8999226 0.9189555 :EIG00041: 1.2815247 1.3460146 1.3508431 1.3644628 1.3772666 :EIG00046: 1.3962436 1.3962436 1.4262532 1.4584846 1.4584846 :EIG00051: 1.5778398 1.5778398 1.6796462 1.7154494 1.8870132 :EIG00056: 1.9727138 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216431 0.306654 2.00000000 :BAN00026: 26 0.260840 0.343065 2.00000000 :BAN00027: 27 0.275886 0.351820 2.00000000 :BAN00028: 28 0.280018 0.402413 1.99151829 :BAN00029: 29 0.336534 0.405287 1.86391952 :BAN00030: 30 0.336534 0.414292 1.82360681 :BAN00031: 31 0.377202 0.486834 0.17868956 :BAN00032: 32 0.377749 0.486834 0.14225524 :BAN00033: 33 0.456426 0.550851 0.00000000 :BAN00034: 34 0.456557 0.550851 0.00000000 :BAN00035: 35 0.588641 0.866021 0.00000000 :BAN00036: 36 0.711659 0.872348 0.00000000 :BAN00037: 37 0.781299 0.983347 0.00000000 Energy to separate low and high energystates: -0.08394 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2825 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.059379 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707299 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999991 :SUM : SUM OF EIGENVALUES = -102.397762894 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388583657 Ry :2S 001: 2S -59.305381060 Ry :2PP001: 2P* -51.008488506 Ry :2P 001: 2P -50.090986828 Ry :3S 001: 3S -5.975818720 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.725 0.000 0.000 -1288.725 :1S 002: 1S -918.067053082 Ry :2S 002: 2S -117.330612300 Ry :2PP002: 2P* -105.178492901 Ry :2P 002: 2P -102.109071812 Ry :3S 002: 3S -14.941996363 Ry :3PP002: 3P* -10.786649849 Ry :3P 002: 3P -10.355048532 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290736 0.000000 14883.002365 14888.293101 :RTO002: 2 54.540665 0.000000 39112.388042 39166.928707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99724 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007104 :DIS : CHARGE DISTANCE ( 0.0017372 for atom 1 spin 1) 0.0012238 :BIG check (qbig,qrms,qtot) 0.579D-03 0.938D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77875 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003947 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9837 Expected 0.0059 Next 0.0065 All 0.9922 :INFO : Bounds 0.993D-01 0.200D+00 0.153D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 2.987 RED 0.984 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.993D-01 0.652D-02 :DIRP : |BROYD|= 0.395D-05 |PRATT|= 0.221D-03 ANGLE= 115.3 DEGREES :DIRB : |BROYD|= 0.123D-04 |PRATT|= 0.234D-02 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 205.965 0.000 0.000 205.965 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 205.965 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 205.965000000 partial forces --------- :ITE016: 16. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24331 *10**21 V / m**2 V20 TOT/SRF= 0.21071 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12165 0.00000 0.00000 -0.12165 0.00000 0.00000 0.00000 -0.12165 0.00000 0.00000 -0.12165 0.00000 0.00000 0.00000 0.24331 0.00000 0.00000 0.24331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63959 *10**21 V / m**2 V20 TOT/SRF= -4.88403 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81980 0.00000 0.00000 2.81980 0.00000 0.00000 0.00000 2.81980 0.00000 0.00000 2.81980 0.00000 0.00000 0.00000 -5.63959 0.00000 0.00000 -5.63959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.670 0.000 0.000 1494.670 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915679E-03 :DEN : DENSITY INTEGRALS = -6225.439071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59480 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59480 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69067 0.00000 -0.69067 v5,v5c,v5x -0.69067 0.00000 -0.69067 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920136 -3.4920136 -3.4833017 -3.4833017 -3.4780485 :EIG00006: -3.4761108 -3.1593152 -3.1592184 -3.1588989 -3.1588798 :EIG00011: -3.1577721 -3.1577721 -3.1577395 -3.1577395 -3.1569608 :EIG00016: -3.1569209 -0.6717035 -0.5837502 -0.0339450 0.1102971 :EIG00021: 0.1249966 0.1249966 0.1649175 0.1649175 0.2164312 :EIG00026: 0.3390594 0.3460167 0.4024135 0.4032294 0.4032294 :EIG00031: 0.4256158 0.4530397 0.5508514 0.5508514 0.5886414 :EIG00036: 0.7611108 0.8144075 0.8999226 0.8999226 0.9189554 :EIG00041: 1.2815246 1.3460144 1.3508431 1.3644629 1.3772665 :EIG00046: 1.3962436 1.3962436 1.4262532 1.4584845 1.4584845 :EIG00051: 1.5778398 1.5778398 1.6796459 1.7154493 1.8870130 :EIG00056: 1.9727139 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216431 0.306655 2.00000000 :BAN00026: 26 0.260841 0.343066 2.00000000 :BAN00027: 27 0.275886 0.351820 2.00000000 :BAN00028: 28 0.280018 0.402413 1.99151831 :BAN00029: 29 0.336535 0.405287 1.86391504 :BAN00030: 30 0.336535 0.414293 1.82360559 :BAN00031: 31 0.377203 0.486834 0.17868882 :BAN00032: 32 0.377750 0.486834 0.14225466 :BAN00033: 33 0.456427 0.550851 0.00000000 :BAN00034: 34 0.456557 0.550851 0.00000000 :BAN00035: 35 0.588641 0.866021 0.00000000 :BAN00036: 36 0.711659 0.872347 0.00000000 :BAN00037: 37 0.781299 0.983347 0.00000000 Energy to separate low and high energystates: -0.08394 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2825 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.059201 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707315 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999982 :SUM : SUM OF EIGENVALUES = -102.397754118 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388583518 Ry :2S 001: 2S -59.305380438 Ry :2PP001: 2P* -51.008487937 Ry :2P 001: 2P -50.090986255 Ry :3S 001: 3S -5.975818234 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.713 0.000 0.000 -1288.713 :1S 002: 1S -918.067053146 Ry :2S 002: 2S -117.330612185 Ry :2PP002: 2P* -105.178492812 Ry :2P 002: 2P -102.109071720 Ry :3S 002: 3S -14.941996247 Ry :3PP002: 3P* -10.786649735 Ry :3P 002: 3P -10.355048422 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290736 0.000000 14883.002365 14888.293101 :RTO002: 2 54.540664 0.000000 39112.388043 39166.928707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99723 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007111 :DIS : CHARGE DISTANCE ( 0.0017425 for atom 1 spin 1) 0.0012268 :BIG check (qbig,qrms,qtot) 0.581D-03 0.941D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77875 DISTAN 0.0001297 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003956 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0025 Expected 0.0065 Next 0.0067 All 1.0023 :INFO : Bounds 0.991D-01 0.200D+00 0.149D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.241 RED 1.003 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.991D-01 0.671D-02 :DIRP : |BROYD|= 0.358D-04 |PRATT|= 0.240D-03 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.950D-04 |PRATT|= 0.234D-02 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 205.957 0.000 0.000 205.957 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 205.957 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 205.957000000 partial forces --------- :ITE017: 17. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24179 *10**21 V / m**2 V20 TOT/SRF= 0.20939 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12089 0.00000 0.00000 -0.12089 0.00000 0.00000 0.00000 -0.12089 0.00000 0.00000 -0.12089 0.00000 0.00000 0.00000 0.24179 0.00000 0.00000 0.24179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63975 *10**21 V / m**2 V20 TOT/SRF= -4.88417 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81987 0.00000 0.00000 2.81987 0.00000 0.00000 0.00000 2.81987 0.00000 0.00000 2.81987 0.00000 0.00000 0.00000 -5.63975 0.00000 0.00000 -5.63975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.781 0.000 0.000 1494.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915623E-03 :DEN : DENSITY INTEGRALS = -6225.439177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59481 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59481 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69066 0.00000 -0.69066 v5,v5c,v5x -0.69066 0.00000 -0.69066 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920172 -3.4920172 -3.4833053 -3.4833053 -3.4780464 :EIG00006: -3.4761087 -3.1593134 -3.1592166 -3.1588970 -3.1588779 :EIG00011: -3.1577702 -3.1577702 -3.1577376 -3.1577376 -3.1569589 :EIG00016: -3.1569190 -0.6717031 -0.5837497 -0.0339450 0.1102953 :EIG00021: 0.1249967 0.1249967 0.1649178 0.1649178 0.2164278 :EIG00026: 0.3390602 0.3460176 0.4024094 0.4032291 0.4032291 :EIG00031: 0.4256158 0.4530356 0.5508517 0.5508517 0.5886417 :EIG00036: 0.7611095 0.8144083 0.8999220 0.8999220 0.9189564 :EIG00041: 1.2815255 1.3460152 1.3508434 1.3644629 1.3772666 :EIG00046: 1.3962433 1.3962433 1.4262535 1.4584852 1.4584852 :EIG00051: 1.5778402 1.5778402 1.6796470 1.7154496 1.8870136 :EIG00056: 1.9727130 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216428 0.306652 2.00000000 :BAN00026: 26 0.260839 0.343066 2.00000000 :BAN00027: 27 0.275884 0.351821 2.00000000 :BAN00028: 28 0.280018 0.402409 1.99151778 :BAN00029: 29 0.336534 0.405287 1.86394872 :BAN00030: 30 0.336534 0.414292 1.82360297 :BAN00031: 31 0.377202 0.486834 0.17868686 :BAN00032: 32 0.377749 0.486834 0.14225206 :BAN00033: 33 0.456425 0.550852 0.00000000 :BAN00034: 34 0.456556 0.550852 0.00000000 :BAN00035: 35 0.588642 0.866021 0.00000000 :BAN00036: 36 0.711659 0.872348 0.00000000 :BAN00037: 37 0.781298 0.983347 0.00000000 Energy to separate low and high energystates: -0.08395 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2824 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.061439 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707319 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000010 :SUM : SUM OF EIGENVALUES = -102.397741204 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388582308 Ry :2S 001: 2S -59.305381624 Ry :2PP001: 2P* -51.008488829 Ry :2P 001: 2P -50.090987172 Ry :3S 001: 3S -5.975820041 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.785 0.000 0.000 -1288.785 :1S 002: 1S -918.067047465 Ry :2S 002: 2S -117.330608120 Ry :2PP002: 2P* -105.178488472 Ry :2P 002: 2P -102.109067418 Ry :3S 002: 3S -14.941994345 Ry :3PP002: 3P* -10.786647826 Ry :3P 002: 3P -10.355046542 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290741 0.000000 14883.002346 14888.293087 :RTO002: 2 54.540651 0.000000 39112.387969 39166.928620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1405007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99726 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007059 :DIS : CHARGE DISTANCE ( 0.0017230 for atom 1 spin 1) 0.0012145 :BIG check (qbig,qrms,qtot) 0.574D-03 0.931D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77874 DISTAN 0.0001280 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003910 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9876 Expected 0.0067 Next 0.0073 All 0.9883 :INFO : Bounds 0.100D+00 0.200D+00 0.137D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 0.988 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.732D-02 :DIRP : |BROYD|= 0.583D-04 |PRATT|= 0.268D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.859D-04 |PRATT|= 0.234D-02 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 205.996 0.000 0.000 205.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 205.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 205.996000000 partial forces --------- :ITE018: 18. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24277 *10**21 V / m**2 V20 TOT/SRF= 0.21024 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12138 0.00000 0.00000 -0.12138 0.00000 0.00000 0.00000 -0.12138 0.00000 0.00000 -0.12138 0.00000 0.00000 0.00000 0.24277 0.00000 0.00000 0.24277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63967 *10**21 V / m**2 V20 TOT/SRF= -4.88410 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81984 0.00000 0.00000 2.81984 0.00000 0.00000 0.00000 2.81984 0.00000 0.00000 2.81984 0.00000 0.00000 0.00000 -5.63967 0.00000 0.00000 -5.63967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.841 0.000 0.000 1494.841 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915667E-03 :DEN : DENSITY INTEGRALS = -6225.439198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59480 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59480 -0.76795 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69066 0.00000 -0.69066 v5,v5c,v5x -0.69066 0.00000 -0.69066 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920141 -3.4920141 -3.4833022 -3.4833022 -3.4780466 :EIG00006: -3.4761088 -3.1593148 -3.1592180 -3.1588985 -3.1588794 :EIG00011: -3.1577717 -3.1577717 -3.1577391 -3.1577391 -3.1569604 :EIG00016: -3.1569205 -0.6717037 -0.5837504 -0.0339451 0.1102962 :EIG00021: 0.1249967 0.1249967 0.1649174 0.1649174 0.2164301 :EIG00026: 0.3390604 0.3460178 0.4024125 0.4032300 0.4032300 :EIG00031: 0.4256162 0.4530388 0.5508520 0.5508520 0.5886414 :EIG00036: 0.7611104 0.8144083 0.8999222 0.8999222 0.9189560 :EIG00041: 1.2815256 1.3460155 1.3508430 1.3644630 1.3772668 :EIG00046: 1.3962432 1.3962432 1.4262530 1.4584851 1.4584851 :EIG00051: 1.5778402 1.5778402 1.6796470 1.7154494 1.8870133 :EIG00056: 1.9727137 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216430 0.306654 2.00000000 :BAN00026: 26 0.260841 0.343067 2.00000000 :BAN00027: 27 0.275886 0.351821 2.00000000 :BAN00028: 28 0.280018 0.402412 1.99151803 :BAN00029: 29 0.336535 0.405288 1.86392529 :BAN00030: 30 0.336535 0.414293 1.82360114 :BAN00031: 31 0.377203 0.486835 0.17868551 :BAN00032: 32 0.377750 0.486835 0.14225146 :BAN00033: 33 0.456427 0.550852 0.00000000 :BAN00034: 34 0.456558 0.550852 0.00000000 :BAN00035: 35 0.588641 0.866021 0.00000000 :BAN00036: 36 0.711659 0.872348 0.00000000 :BAN00037: 37 0.781299 0.983347 0.00000000 Energy to separate low and high energystates: -0.08395 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2825 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.060125 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707342 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999983 :SUM : SUM OF EIGENVALUES = -102.397746038 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388579816 Ry :2S 001: 2S -59.305378294 Ry :2PP001: 2P* -51.008485568 Ry :2P 001: 2P -50.090983905 Ry :3S 001: 3S -5.975817898 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.822 0.000 0.000 -1288.822 :1S 002: 1S -918.067049164 Ry :2S 002: 2S -117.330609611 Ry :2PP002: 2P* -105.178489984 Ry :2P 002: 2P -102.109068927 Ry :3S 002: 3S -14.941995895 Ry :3PP002: 3P* -10.786649370 Ry :3P 002: 3P -10.355048085 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290741 0.000000 14883.002328 14888.293069 :RTO002: 2 54.540675 0.000000 39112.387972 39166.928647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99723 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007120 :DIS : CHARGE DISTANCE ( 0.0017452 for atom 1 spin 1) 0.0012286 :BIG check (qbig,qrms,qtot) 0.582D-03 0.942D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77874 DISTAN 0.0001296 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003954 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0117 Expected 0.0073 Next 0.0067 All 1.0113 :INFO : Bounds 0.992D-01 0.200D+00 0.149D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 3.990 RED 1.012 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.992D-01 0.673D-02 :DIRP : |BROYD|= 0.476D-04 |PRATT|= 0.295D-03 ANGLE= 79.4 DEGREES :DIRB : |BROYD|= 0.543D-04 |PRATT|= 0.234D-02 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.019 0.000 0.000 206.019 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.019 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.019000000 partial forces --------- :ITE019: 19. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24241 *10**21 V / m**2 V20 TOT/SRF= 0.20994 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12121 0.00000 0.00000 -0.12121 0.00000 0.00000 0.00000 -0.12121 0.00000 0.00000 -0.12121 0.00000 0.00000 0.00000 0.24241 0.00000 0.00000 0.24241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63970 *10**21 V / m**2 V20 TOT/SRF= -4.88413 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81985 0.00000 0.00000 2.81985 0.00000 0.00000 0.00000 2.81985 0.00000 0.00000 2.81985 0.00000 0.00000 0.00000 -5.63970 0.00000 0.00000 -5.63970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1494.821 0.000 0.000 1494.821 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915647E-03 :DEN : DENSITY INTEGRALS = -6225.439191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59480 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59480 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69066 0.00000 -0.69066 v5,v5c,v5x -0.69066 0.00000 -0.69066 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920152 -3.4920152 -3.4833033 -3.4833033 -3.4780466 :EIG00006: -3.4761089 -3.1593143 -3.1592175 -3.1588979 -3.1588789 :EIG00011: -3.1577712 -3.1577712 -3.1577386 -3.1577386 -3.1569598 :EIG00016: -3.1569199 -0.6717034 -0.5837501 -0.0339450 0.1102960 :EIG00021: 0.1249967 0.1249967 0.1649176 0.1649176 0.2164293 :EIG00026: 0.3390603 0.3460177 0.4024114 0.4032296 0.4032296 :EIG00031: 0.4256161 0.4530377 0.5508519 0.5508519 0.5886416 :EIG00036: 0.7611101 0.8144083 0.8999222 0.8999222 0.9189561 :EIG00041: 1.2815256 1.3460154 1.3508432 1.3644630 1.3772668 :EIG00046: 1.3962433 1.3962433 1.4262532 1.4584852 1.4584852 :EIG00051: 1.5778402 1.5778402 1.6796471 1.7154495 1.8870135 :EIG00056: 1.9727135 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216429 0.306653 2.00000000 :BAN00026: 26 0.260840 0.343067 2.00000000 :BAN00027: 27 0.275885 0.351821 2.00000000 :BAN00028: 28 0.280018 0.402411 1.99151789 :BAN00029: 29 0.336535 0.405288 1.86393360 :BAN00030: 30 0.336535 0.414293 1.82360203 :BAN00031: 31 0.377203 0.486834 0.17868608 :BAN00032: 32 0.377750 0.486834 0.14225178 :BAN00033: 33 0.456426 0.550852 0.00000000 :BAN00034: 34 0.456557 0.550852 0.00000000 :BAN00035: 35 0.588642 0.866021 0.00000000 :BAN00036: 36 0.711659 0.872348 0.00000000 :BAN00037: 37 0.781299 0.983347 0.00000000 Energy to separate low and high energystates: -0.08395 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2825 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.060567 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707324 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999992 :SUM : SUM OF EIGENVALUES = -102.397743642 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388580583 Ry :2S 001: 2S -59.305379559 Ry :2PP001: 2P* -51.008486786 Ry :2P 001: 2P -50.090985128 Ry :3S 001: 3S -5.975818715 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.808 0.000 0.000 -1288.808 :1S 002: 1S -918.067048513 Ry :2S 002: 2S -117.330609076 Ry :2PP002: 2P* -105.178489436 Ry :2P 002: 2P -102.109068380 Ry :3S 002: 3S -14.941995307 Ry :3PP002: 3P* -10.786648784 Ry :3P 002: 3P -10.355047498 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290741 0.000000 14883.002333 14888.293073 :RTO002: 2 54.540667 0.000000 39112.387971 39166.928638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99724 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007097 :DIS : CHARGE DISTANCE ( 0.0017365 for atom 1 spin 1) 0.0012231 :BIG check (qbig,qrms,qtot) 0.579D-03 0.938D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77874 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003937 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9949 Expected 0.0067 Next 0.0060 All 0.9957 :INFO : Bounds 0.996D-01 0.200D+00 0.167D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.373 RED 0.995 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.996D-01 0.599D-02 :DIRP : |BROYD|= 0.742D-04 |PRATT|= 0.323D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.968D-04 |PRATT|= 0.235D-02 ANGLE= 100.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.013 0.000 0.000 206.013 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.013 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.013000000 partial forces --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24300 *10**21 V / m**2 V20 TOT/SRF= 0.21045 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12150 0.00000 0.00000 -0.12150 0.00000 0.00000 0.00000 -0.12150 0.00000 0.00000 -0.12150 0.00000 0.00000 0.00000 0.24300 0.00000 0.00000 0.24300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63984 *10**21 V / m**2 V20 TOT/SRF= -4.88424 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81992 0.00000 0.00000 2.81992 0.00000 0.00000 0.00000 2.81992 0.00000 0.00000 2.81992 0.00000 0.00000 0.00000 -5.63984 0.00000 0.00000 -5.63984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1495.073 0.000 0.000 1495.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915739E-03 :DEN : DENSITY INTEGRALS = -6225.439344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59480 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36276 -0.59480 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69066 0.00000 -0.69066 v5,v5c,v5x -0.69066 0.00000 -0.69066 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920129 -3.4920129 -3.4833010 -3.4833010 -3.4780464 :EIG00006: -3.4761087 -3.1593152 -3.1592184 -3.1588988 -3.1588797 :EIG00011: -3.1577719 -3.1577719 -3.1577394 -3.1577394 -3.1569606 :EIG00016: -3.1569207 -0.6717036 -0.5837504 -0.0339443 0.1102970 :EIG00021: 0.1249968 0.1249968 0.1649176 0.1649176 0.2164311 :EIG00026: 0.3390609 0.3460181 0.4024135 0.4032305 0.4032305 :EIG00031: 0.4256174 0.4530399 0.5508525 0.5508525 0.5886418 :EIG00036: 0.7611109 0.8144089 0.8999231 0.8999231 0.9189563 :EIG00041: 1.2815272 1.3460168 1.3508434 1.3644636 1.3772680 :EIG00046: 1.3962436 1.3962436 1.4262531 1.4584860 1.4584860 :EIG00051: 1.5778412 1.5778412 1.6796485 1.7154498 1.8870142 :EIG00056: 1.9727147 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151862 2.00000000 :BAN00023: 23 0.124617 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216431 0.306655 2.00000000 :BAN00026: 26 0.260841 0.343067 2.00000000 :BAN00027: 27 0.275887 0.351822 2.00000000 :BAN00028: 28 0.280019 0.402414 1.99151873 :BAN00029: 29 0.336535 0.405288 1.86392727 :BAN00030: 30 0.336535 0.414293 1.82360788 :BAN00031: 31 0.377204 0.486835 0.17869041 :BAN00032: 32 0.377751 0.486835 0.14225571 :BAN00033: 33 0.456428 0.550852 0.00000000 :BAN00034: 34 0.456558 0.550852 0.00000000 :BAN00035: 35 0.588642 0.866021 0.00000000 :BAN00036: 36 0.711660 0.872349 0.00000000 :BAN00037: 37 0.781300 0.983348 0.00000000 Energy to separate low and high energystates: -0.08394 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2825 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.059788 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707246 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.397720371 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388572483 Ry :2S 001: 2S -59.305374905 Ry :2PP001: 2P* -51.008481666 Ry :2P 001: 2P -50.090980049 Ry :3S 001: 3S -5.975817053 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.963 0.000 0.000 -1288.963 :1S 002: 1S -918.067046078 Ry :2S 002: 2S -117.330608080 Ry :2PP002: 2P* -105.178488172 Ry :2P 002: 2P -102.109067153 Ry :3S 002: 3S -14.941996215 Ry :3PP002: 3P* -10.786649659 Ry :3P 002: 3P -10.355048382 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290741 0.000000 14883.002256 14888.292997 :RTO002: 2 54.540696 0.000000 39112.387916 39166.928613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1404862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007130 :DIS : CHARGE DISTANCE ( 0.0017392 for atom 1 spin 1) 0.0012261 :BIG check (qbig,qrms,qtot) 0.580D-03 0.940D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77876 DISTAN 0.0001278 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003949 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9977 Expected 0.0060 Next 0.0034 All 1.0029 :INFO : Bounds 0.993D-01 0.200D+00 0.295D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 4.824 RED 0.998 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.993D-01 0.340D-02 :DIRP : |BROYD|= 0.362D-04 |PRATT|= 0.352D-03 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.769D-04 |PRATT|= 0.235D-02 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5262762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.110 0.000 0.000 206.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.110 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.110000000 partial forces --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34283E+00 :EFG001: EFG = 0.24222 *10**21 V / m**2 V20 TOT/SRF= 0.20977 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12111 0.00000 0.00000 -0.12111 0.00000 0.00000 0.00000 -0.12111 0.00000 0.00000 -0.12111 0.00000 0.00000 0.00000 0.24222 0.00000 0.00000 0.24222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11106E+00 :EFG002: EFG = -5.63973 *10**21 V / m**2 V20 TOT/SRF= -4.88415 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.81987 0.00000 0.00000 2.81987 0.00000 0.00000 0.00000 2.81987 0.00000 0.00000 2.81987 0.00000 0.00000 0.00000 -5.63973 0.00000 0.00000 -5.63973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1495.023 0.000 0.000 1495.023 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5573480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4915572E-03 :DEN : DENSITY INTEGRALS = -6225.439156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59481 0.61252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36277 -0.59481 -0.76796 v5,v5c,v5x 0.13800 0.61252 -0.47452 :VZERY:v0,v0c,v0x -0.69066 0.00000 -0.69066 v5,v5c,v5x -0.69066 0.00000 -0.69066 :VZERX:v0,v0c,v0x 0.07194 0.74646 -0.67452 v5,v5c,v5x 0.07194 0.74646 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920170 -3.4920170 -3.4833051 -3.4833051 -3.4780475 :EIG00006: -3.4761098 -3.1593147 -3.1592179 -3.1588983 -3.1588792 :EIG00011: -3.1577716 -3.1577716 -3.1577390 -3.1577390 -3.1569603 :EIG00016: -3.1569204 -0.6717037 -0.5837505 -0.0339449 0.1102951 :EIG00021: 0.1249960 0.1249960 0.1649173 0.1649173 0.2164277 :EIG00026: 0.3390598 0.3460171 0.4024095 0.4032287 0.4032287 :EIG00031: 0.4256168 0.4530359 0.5508515 0.5508515 0.5886420 :EIG00036: 0.7611096 0.8144088 0.8999222 0.8999222 0.9189566 :EIG00041: 1.2815271 1.3460173 1.3508433 1.3644633 1.3772679 :EIG00046: 1.3962432 1.3962432 1.4262531 1.4584862 1.4584862 :EIG00051: 1.5778409 1.5778409 1.6796494 1.7154497 1.8870145 :EIG00056: 1.9727134 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083528 0.151861 2.00000000 :BAN00023: 23 0.124616 0.191983 2.00000000 :BAN00024: 24 0.144292 0.191983 2.00000000 :BAN00025: 25 0.216428 0.306652 2.00000000 :BAN00026: 26 0.260839 0.343066 2.00000000 :BAN00027: 27 0.275884 0.351820 2.00000000 :BAN00028: 28 0.280017 0.402410 1.99151779 :BAN00029: 29 0.336533 0.405287 1.86394910 :BAN00030: 30 0.336533 0.414292 1.82360851 :BAN00031: 31 0.377202 0.486834 0.17868934 :BAN00032: 32 0.377749 0.486834 0.14225458 :BAN00033: 33 0.456425 0.550851 0.00000000 :BAN00034: 34 0.456556 0.550851 0.00000000 :BAN00035: 35 0.588642 0.866021 0.00000000 :BAN00036: 36 0.711660 0.872349 0.00000000 :BAN00037: 37 0.781299 0.983347 0.00000000 Energy to separate low and high energystates: -0.08394 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39230 :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 = 13.141468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3482 0.0333 2.1117 4.2836 0.0000 1.4308 1.3155 1.2031 2.3987 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0415 -3.4579 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3539 0.1569 6.2996 0.2824 0.0271 0.1650 :VZZ001: EFG INSIDE SPHERE 1 = 0.060937 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.595550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128610.0454 0.0121 0.7303 1.3982 0.0000 2.0093 2.0090 2.0093 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3281 -0.6041 0.0097 -0.7475 9.9823 -3.1581 0.0003 -2.7725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1184 2.1188 0.1122 0.0632 0.2402 0.0119 0.3047 :VZZ002: EFG INSIDE SPHERE 2 = -5.707257 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000021 :SUM : SUM OF EIGENVALUES = -102.397776595 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388580677 Ry :2S 001: 2S -59.305381366 Ry :2PP001: 2P* -51.008488393 Ry :2P 001: 2P -50.090986751 Ry :3S 001: 3S -5.975820262 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1288.929 0.000 0.000 -1288.929 :1S 002: 1S -918.067044687 Ry :2S 002: 2S -117.330607199 Ry :2PP002: 2P* -105.178487214 Ry :2P 002: 2P -102.109066206 Ry :3S 002: 3S -14.941995764 Ry :3PP002: 3P* -10.786649218 Ry :3P 002: 3P -10.355047951 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.290744 0.000000 14883.002329 14888.293073 :RTO002: 2 54.540697 0.000000 39112.387893 39166.928590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5259424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1405087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5951551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99727 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5262762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1424892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007099 :DIS : CHARGE DISTANCE ( 0.0017185 for atom 1 spin 1) 0.0012142 :BIG check (qbig,qrms,qtot) 0.573D-03 0.930D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77873 DISTAN 0.0001266 :CHARG: CLM CHARGE TOTAL 3.20699 DISTAN 0.0003908 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9902 Expected 0.0034 Next 0.2666 All 0.9896 :INFO : Bounds 0.100D+00 0.200D+00 0.375D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.606 RED 0.990 PRED 0.003 NEXT 0.267 :INFO : DMIXM and Projections 0.100D+00 0.267D+00 :DIRP : |BROYD|= 0.274D-02 |PRATT|= 0.410D-03 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.713D-02 |PRATT|= 0.236D-02 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5263245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1423783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.094 0.000 0.000 206.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.094 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.094000000 partial forces --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34278E+00 :EFG001: EFG = 0.13207 *10**21 V / m**2 V20 TOT/SRF= 0.11437 -0.02535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06603 0.00000 0.00000 -0.06603 0.00000 0.00000 0.00000 -0.06603 0.00000 0.00000 -0.06603 0.00000 0.00000 0.00000 0.13207 0.00000 0.00000 0.13207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11109E+00 :EFG002: EFG = -5.65025 *10**21 V / m**2 V20 TOT/SRF= -4.89326 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.82513 0.00000 0.00000 2.82513 0.00000 0.00000 0.00000 2.82513 0.00000 0.00000 2.82513 0.00000 0.00000 0.00000 -5.65025 0.00000 0.00000 -5.65025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1496.252 0.000 0.000 1496.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5570096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5570096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4906583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4906583E-03 :DEN : DENSITY INTEGRALS = -6225.433673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59510 0.61254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36303 -0.59510 -0.76793 v5,v5c,v5x 0.13805 0.61254 -0.47449 :VZERY:v0,v0c,v0x -0.69064 0.00000 -0.69064 v5,v5c,v5x -0.69064 0.00000 -0.69064 :VZERX:v0,v0c,v0x 0.07189 0.74641 -0.67452 v5,v5c,v5x 0.07189 0.74641 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923809 -3.4923809 -3.4836708 -3.4836708 -3.4780121 :EIG00006: -3.4760743 -3.1592183 -3.1591215 -3.1588022 -3.1587832 :EIG00011: -3.1576757 -3.1576757 -3.1576430 -3.1576430 -3.1568637 :EIG00016: -3.1568238 -0.6716819 -0.5837192 -0.0339726 0.1101258 :EIG00021: 0.1249617 0.1249617 0.1649152 0.1649152 0.2161058 :EIG00026: 0.3390364 0.3459920 0.4020269 0.4031275 0.4031275 :EIG00031: 0.4255819 0.4526473 0.5508112 0.5508112 0.5886533 :EIG00036: 0.7609779 0.8144235 0.8998562 0.8998562 0.9189999 :EIG00041: 1.2815461 1.3460393 1.3508509 1.3644411 1.3772492 :EIG00046: 1.3961978 1.3961978 1.4262614 1.4585090 1.4585090 :EIG00051: 1.5778404 1.5778404 1.6797002 1.7154483 1.8870396 :EIG00056: 1.9726039 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083546 0.151850 2.00000000 :BAN00023: 23 0.124585 0.191970 2.00000000 :BAN00024: 24 0.144282 0.191970 2.00000000 :BAN00025: 25 0.216106 0.306391 2.00000000 :BAN00026: 26 0.260683 0.343048 2.00000000 :BAN00027: 27 0.275695 0.351792 2.00000000 :BAN00028: 28 0.279922 0.402027 1.99134939 :BAN00029: 29 0.336385 0.405186 1.86589459 :BAN00030: 30 0.336385 0.414192 1.82296315 :BAN00031: 31 0.377088 0.486724 0.17808577 :BAN00032: 32 0.377635 0.486724 0.14170709 :BAN00033: 33 0.456228 0.550811 0.00000000 :BAN00034: 34 0.456386 0.550811 0.00000000 :BAN00035: 35 0.588653 0.865997 0.00000000 :BAN00036: 36 0.711638 0.872336 0.00000000 :BAN00037: 37 0.781232 0.983278 0.00000000 Energy to separate low and high energystates: -0.08397 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39207 :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 = 13.142626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3954 6.3494 0.0333 2.1117 4.2836 0.0000 1.4303 1.3177 1.2041 2.3974 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6339 6.0415 -3.4581 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3538 0.1568 6.3008 0.2823 0.0271 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.210789 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.128010.0454 0.0121 0.7301 1.3978 0.0000 2.0093 2.0090 2.0092 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6041 0.0097 -0.7473 9.9823 -3.1580 0.0003 -2.7728 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1182 0.1122 0.0632 0.2400 0.0119 0.3045 :VZZ002: EFG INSIDE SPHERE 2 = -5.705094 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.400947491 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388808931 Ry :2S 001: 2S -59.305688714 Ry :2PP001: 2P* -51.008788066 Ry :2P 001: 2P -50.091287065 Ry :3S 001: 3S -5.976060330 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1289.775 0.000 0.000 -1289.775 :1S 002: 1S -918.066867328 Ry :2S 002: 2S -117.330482368 Ry :2PP002: 2P* -105.178355038 Ry :2P 002: 2P -102.108935042 Ry :3S 002: 3S -14.941894860 Ry :3PP002: 3P* -10.786548686 Ry :3P 002: 3P -10.354947774 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.291194 0.000000 14883.003335 14888.294529 :RTO002: 2 54.539529 0.000000 39112.386412 39166.925942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5248841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1416681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5945152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5263245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1423783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001418 :DIS : CHARGE DISTANCE ( 0.0005932 for atom 1 spin 1) 0.0003675 :BIG check (qbig,qrms,qtot) 0.198D-03 0.305D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77725 DISTAN 0.0000760 :CHARG: CLM CHARGE TOTAL 3.20698 DISTAN 0.0001073 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.4664 Expected 0.2666 Next 0.8749 All 0.2881 :INFO : Bounds 0.200D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 5.278 RED 0.466 PRED 0.267 NEXT 0.875 :INFO : DMIXM and Projections 0.114D+00 0.875D+00 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.264D-03 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.773D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5264529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1423135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 206.477 0.000 0.000 206.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 206.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 206.477000000 partial forces --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34274E+00 :EFG001: EFG = 0.12608 *10**21 V / m**2 V20 TOT/SRF= 0.10919 -0.02543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06304 0.00000 0.00000 -0.06304 0.00000 0.00000 0.00000 -0.06304 0.00000 0.00000 -0.06304 0.00000 0.00000 0.00000 0.12608 0.00000 0.00000 0.12608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11110E+00 :EFG002: EFG = -5.65388 *10**21 V / m**2 V20 TOT/SRF= -4.89640 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.82694 0.00000 0.00000 2.82694 0.00000 0.00000 0.00000 2.82694 0.00000 0.00000 2.82694 0.00000 0.00000 0.00000 -5.65388 0.00000 0.00000 -5.65388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1498.015 0.000 0.000 1498.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5569006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5569006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4907375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4907375E-03 :DEN : DENSITY INTEGRALS = -6225.428208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59519 0.61260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36313 -0.59519 -0.76794 v5,v5c,v5x 0.13810 0.61260 -0.47450 :VZERY:v0,v0c,v0x -0.69065 0.00000 -0.69065 v5,v5c,v5x -0.69065 0.00000 -0.69065 :VZERX:v0,v0c,v0x 0.07190 0.74642 -0.67452 v5,v5c,v5x 0.07190 0.74642 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924918 -3.4924918 -3.4837822 -3.4837822 -3.4780942 :EIG00006: -3.4761565 -3.1592202 -3.1591235 -3.1588042 -3.1587851 :EIG00011: -3.1576777 -3.1576777 -3.1576450 -3.1576450 -3.1568656 :EIG00016: -3.1568256 -0.6716864 -0.5837225 -0.0339857 0.1100749 :EIG00021: 0.1249235 0.1249235 0.1649013 0.1649013 0.2160113 :EIG00026: 0.3389788 0.3459278 0.4019194 0.4030550 0.4030550 :EIG00031: 0.4255752 0.4525386 0.5507729 0.5507729 0.5886430 :EIG00036: 0.7609317 0.8144040 0.8998391 0.8998391 0.9189976 :EIG00041: 1.2815474 1.3460368 1.3508452 1.3644409 1.3772452 :EIG00046: 1.3961720 1.3961720 1.4262592 1.4585128 1.4585128 :EIG00051: 1.5778427 1.5778427 1.6796981 1.7154347 1.8870330 :EIG00056: 1.9725780 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083546 0.151837 2.00000000 :BAN00023: 23 0.124555 0.191947 2.00000000 :BAN00024: 24 0.144272 0.191947 2.00000000 :BAN00025: 25 0.216011 0.306301 2.00000000 :BAN00026: 26 0.260608 0.342998 2.00000000 :BAN00027: 27 0.275621 0.351725 2.00000000 :BAN00028: 28 0.279857 0.401919 1.99128348 :BAN00029: 29 0.336302 0.405114 1.86617224 :BAN00030: 30 0.336302 0.414121 1.82295058 :BAN00031: 31 0.377005 0.486673 0.17797077 :BAN00032: 32 0.377551 0.486673 0.14162293 :BAN00033: 33 0.456145 0.550773 0.00000000 :BAN00034: 34 0.456304 0.550773 0.00000000 :BAN00035: 35 0.588643 0.865969 0.00000000 :BAN00036: 36 0.711614 0.872318 0.00000000 :BAN00037: 37 0.781214 0.983252 0.00000000 Energy to separate low and high energystates: -0.08399 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39199 :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 = 13.143169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3954 6.3499 0.0333 2.1117 4.2836 0.0000 1.4303 1.3180 1.2043 2.3973 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6339 6.0416 -3.4582 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3538 0.1567 6.3013 0.2822 0.0271 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.220233 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.127710.0454 0.0121 0.7300 1.3978 0.0000 2.0093 2.0090 2.0091 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6041 0.0097 -0.7472 9.9823 -3.1580 0.0003 -2.7728 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1180 0.1122 0.0632 0.2399 0.0119 0.3045 :VZZ002: EFG INSIDE SPHERE 2 = -5.701720 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -102.403406841 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388929083 Ry :2S 001: 2S -59.305810048 Ry :2PP001: 2P* -51.008909431 Ry :2P 001: 2P -50.091408421 Ry :3S 001: 3S -5.976164326 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1290.798 0.000 0.000 -1290.798 :1S 002: 1S -918.066874411 Ry :2S 002: 2S -117.330488549 Ry :2PP002: 2P* -105.178361360 Ry :2P 002: 2P -102.108941343 Ry :3S 002: 3S -14.941897439 Ry :3PP002: 3P* -10.786551141 Ry :3P 002: 3P -10.354950093 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.291465 0.000000 14883.003829 14888.295294 :RTO002: 2 54.539873 0.000000 39112.386578 39166.926451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5243213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5942554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5264529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1423135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001614 :DIS : CHARGE DISTANCE ( 0.0003575 for atom 1 spin 1) 0.0002595 :BIG check (qbig,qrms,qtot) 0.119D-03 0.196D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77731 DISTAN 0.0000547 :CHARG: CLM CHARGE TOTAL 3.20698 DISTAN 0.0000829 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.7469 Expected 0.8749 Next 0.9113 All 0.7673 :INFO : Bounds 0.149D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.037 RED 0.747 PRED 0.875 NEXT 0.911 :INFO : DMIXM and Projections 0.110D+00 0.911D+00 :DIRP : |BROYD|= 0.443D-03 |PRATT|= 0.174D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.984D-03 |PRATT|= 0.567D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5265356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 207.217 0.000 0.000 207.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 207.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 207.217000000 partial forces --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34273E+00 :EFG001: EFG = 0.14188 *10**21 V / m**2 V20 TOT/SRF= 0.12288 -0.02541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07094 0.00000 0.00000 -0.07094 0.00000 0.00000 0.00000 -0.07094 0.00000 0.00000 -0.07094 0.00000 0.00000 0.00000 0.14188 0.00000 0.00000 0.14188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11109E+00 :EFG002: EFG = -5.65543 *10**21 V / m**2 V20 TOT/SRF= -4.89775 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.82772 0.00000 0.00000 2.82772 0.00000 0.00000 0.00000 2.82772 0.00000 0.00000 2.82772 0.00000 0.00000 0.00000 -5.65543 0.00000 0.00000 -5.65543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1498.727 0.000 0.000 1498.727 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5568680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5568680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4909477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4909477E-03 :DEN : DENSITY INTEGRALS = -6225.426735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59520 0.61263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36314 -0.59520 -0.76795 v5,v5c,v5x 0.13812 0.61263 -0.47451 :VZERY:v0,v0c,v0x -0.69065 0.00000 -0.69065 v5,v5c,v5x -0.69065 0.00000 -0.69065 :VZERX:v0,v0c,v0x 0.07191 0.74643 -0.67452 v5,v5c,v5x 0.07191 0.74643 -0.67452 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924715 -3.4924715 -3.4837618 -3.4837618 -3.4781274 :EIG00006: -3.4761898 -3.1592481 -3.1591514 -3.1588321 -3.1588130 :EIG00011: -3.1577049 -3.1577049 -3.1576722 -3.1576722 -3.1568926 :EIG00016: -3.1568526 -0.6716952 -0.5837330 -0.0339872 0.1100819 :EIG00021: 0.1249128 0.1249128 0.1648938 0.1648938 0.2160277 :EIG00026: 0.3389624 0.3459087 0.4019422 0.4030456 0.4030456 :EIG00031: 0.4255791 0.4525629 0.5507655 0.5507655 0.5886345 :EIG00036: 0.7609350 0.8143940 0.8998425 0.8998425 0.9189884 :EIG00041: 1.2815449 1.3460317 1.3508411 1.3644455 1.3772475 :EIG00046: 1.3961672 1.3961672 1.4262552 1.4585103 1.4585103 :EIG00051: 1.5778448 1.5778448 1.6796872 1.7154283 1.8870238 :EIG00056: 1.9725881 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083541 0.151831 2.00000000 :BAN00023: 23 0.124547 0.191938 2.00000000 :BAN00024: 24 0.144268 0.191938 2.00000000 :BAN00025: 25 0.216028 0.306310 2.00000000 :BAN00026: 26 0.260606 0.342983 2.00000000 :BAN00027: 27 0.275625 0.351706 2.00000000 :BAN00028: 28 0.279848 0.401942 1.99128722 :BAN00029: 29 0.336295 0.405105 1.86595879 :BAN00030: 30 0.336295 0.414111 1.82304804 :BAN00031: 31 0.376993 0.486673 0.17802412 :BAN00032: 32 0.377540 0.486673 0.14167930 :BAN00033: 33 0.456148 0.550765 0.00000000 :BAN00034: 34 0.456303 0.550765 0.00000000 :BAN00035: 35 0.588634 0.865961 0.00000000 :BAN00036: 36 0.711609 0.872312 0.00000000 :BAN00037: 37 0.781218 0.983253 0.00000000 Energy to separate low and high energystates: -0.08399 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39199 :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 = 13.143165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3954 6.3500 0.0333 2.1117 4.2836 0.0000 1.4304 1.3177 1.2041 2.3977 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0416 -3.4582 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3538 0.1567 6.3014 0.2822 0.0271 0.1648 :VZZ001: EFG INSIDE SPHERE 1 = 0.199671 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4067 2.127710.0454 0.0121 0.7300 1.3978 0.0000 2.0093 2.0090 2.0092 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6041 0.0097 -0.7472 9.9823 -3.1581 0.0003 -2.7727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1180 0.1122 0.0632 0.2399 0.0119 0.3045 :VZZ002: EFG INSIDE SPHERE 2 = -5.700612 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999997 :SUM : SUM OF EIGENVALUES = -102.404032341 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388908948 Ry :2S 001: 2S -59.305784661 Ry :2PP001: 2P* -51.008884159 Ry :2P 001: 2P -50.091383147 Ry :3S 001: 3S -5.976160718 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1291.203 0.000 0.000 -1291.203 :1S 002: 1S -918.066929206 Ry :2S 002: 2S -117.330529190 Ry :2PP002: 2P* -105.178404101 Ry :2P 002: 2P -102.108983794 Ry :3S 002: 3S -14.941926273 Ry :3PP002: 3P* -10.786579842 Ry :3P 002: 3P -10.354978574 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.291521 0.000000 14883.003476 14888.294997 :RTO002: 2 54.540394 0.000000 39112.387130 39166.927524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5242838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5942754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5265356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5944332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DIS : CHARGE DISTANCE ( 0.0002835 for atom 1 spin 1) 0.0002073 :BIG check (qbig,qrms,qtot) 0.945D-04 0.156D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77763 DISTAN 0.0000443 :CHARG: CLM CHARGE TOTAL 3.20698 DISTAN 0.0000687 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.8193 Expected 0.9113 Next 0.4875 All 0.8268 :INFO : Bounds 0.133D+00 0.200D+00 0.205D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 4.832 RED 0.819 PRED 0.911 NEXT 0.488 :INFO : DMIXM and Projections 0.133D+00 0.488D+00 :DIRP : |BROYD|= 0.715D-03 |PRATT|= 0.164D-03 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.275D-02 |PRATT|= 0.565D-03 ANGLE= 6.8 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5268563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 207.524 0.000 0.000 207.524 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 207.524 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 207.524000000 partial forces --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34270E+00 :EFG001: EFG = 0.14609 *10**21 V / m**2 V20 TOT/SRF= 0.12652 -0.02544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07305 0.00000 0.00000 -0.07305 0.00000 0.00000 0.00000 -0.07305 0.00000 0.00000 -0.07305 0.00000 0.00000 0.00000 0.14609 0.00000 0.00000 0.14609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11108E+00 :EFG002: EFG = -5.66885 *10**21 V / m**2 V20 TOT/SRF= -4.90937 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.83443 0.00000 0.00000 2.83443 0.00000 0.00000 0.00000 2.83443 0.00000 0.00000 2.83443 0.00000 0.00000 0.00000 -5.66885 0.00000 0.00000 -5.66885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1500.638 0.000 0.000 1500.638 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5565149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5565149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4912813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4912813E-03 :DEN : DENSITY INTEGRALS = -6225.423553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59528 0.61272 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36325 -0.59528 -0.76797 v5,v5c,v5x 0.13818 0.61272 -0.47454 :VZERY:v0,v0c,v0x -0.69068 0.00000 -0.69068 v5,v5c,v5x -0.69068 0.00000 -0.69068 :VZERX:v0,v0c,v0x 0.07193 0.74644 -0.67451 v5,v5c,v5x 0.07193 0.74644 -0.67451 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924735 -3.4924735 -3.4837635 -3.4837635 -3.4781349 :EIG00006: -3.4761971 -3.1593219 -3.1592251 -3.1589059 -3.1588868 :EIG00011: -3.1577747 -3.1577747 -3.1577420 -3.1577420 -3.1569610 :EIG00016: -3.1569211 -0.6717211 -0.5837623 -0.0339967 0.1100645 :EIG00021: 0.1248907 0.1248907 0.1648731 0.1648731 0.2160115 :EIG00026: 0.3389532 0.3458953 0.4019312 0.4030365 0.4030365 :EIG00031: 0.4255814 0.4525581 0.5507566 0.5507566 0.5886139 :EIG00036: 0.7609215 0.8143851 0.8998351 0.8998351 0.9189788 :EIG00041: 1.2815427 1.3460241 1.3508346 1.3644532 1.3772520 :EIG00046: 1.3961480 1.3961480 1.4262446 1.4585086 1.4585086 :EIG00051: 1.5778510 1.5778510 1.6796726 1.7154160 1.8870041 :EIG00056: 1.9725977 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083530 0.151811 2.00000000 :BAN00023: 23 0.124529 0.191913 2.00000000 :BAN00024: 24 0.144252 0.191913 2.00000000 :BAN00025: 25 0.216012 0.306297 2.00000000 :BAN00026: 26 0.260591 0.342976 2.00000000 :BAN00027: 27 0.275611 0.351692 2.00000000 :BAN00028: 28 0.279834 0.401931 1.99127963 :BAN00029: 29 0.336279 0.405095 1.86597845 :BAN00030: 30 0.336279 0.414100 1.82305352 :BAN00031: 31 0.376982 0.486666 0.17801389 :BAN00032: 32 0.377528 0.486666 0.14167452 :BAN00033: 33 0.456141 0.550757 0.00000000 :BAN00034: 34 0.456296 0.550757 0.00000000 :BAN00035: 35 0.588614 0.865950 0.00000000 :BAN00036: 36 0.711607 0.872306 0.00000000 :BAN00037: 37 0.781219 0.983240 0.00000000 Energy to separate low and high energystates: -0.08400 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39198 :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 = 13.143186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3547 6.3955 6.3500 0.0333 2.1117 4.2836 0.0000 1.4304 1.3177 1.2041 2.3977 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0416 -3.4582 0.0487 -0.6347 0.0063 -0.7665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3538 0.1567 6.3013 0.2822 0.0271 0.1648 :VZZ001: EFG INSIDE SPHERE 1 = 0.197759 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4068 2.127710.0454 0.0121 0.7300 1.3978 0.0000 2.0093 2.0090 2.0092 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3279 -0.6041 0.0097 -0.7471 9.9823 -3.1581 0.0003 -2.7726 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1180 0.1122 0.0632 0.2399 0.0119 0.3045 :VZZ002: EFG INSIDE SPHERE 2 = -5.698554 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -102.405965821 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388771501 Ry :2S 001: 2S -59.305684741 Ry :2PP001: 2P* -51.008777995 Ry :2P 001: 2P -50.091277562 Ry :3S 001: 3S -5.976161329 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1292.413 0.000 0.000 -1292.413 :1S 002: 1S -918.067067578 Ry :2S 002: 2S -117.330634233 Ry :2PP002: 2P* -105.178514198 Ry :2P 002: 2P -102.109093192 Ry :3S 002: 3S -14.942000397 Ry :3PP002: 3P* -10.786653755 Ry :3P 002: 3P -10.355051955 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.291720 0.000000 14883.001393 14888.293114 :RTO002: 2 54.541869 0.000000 39112.388452 39166.930322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5241622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5268563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000839 :DIS : CHARGE DISTANCE ( 0.0000839 for atom 2 spin 1) 0.0000824 :BIG check (qbig,qrms,qtot) 0.280D-04 0.583D-04 0.824D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77815 DISTAN 0.0000292 :CHARG: CLM CHARGE TOTAL 3.20698 DISTAN 0.0000254 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5346 Expected 0.4875 Next 0.8225 All 0.3977 :INFO : Bounds 0.265D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.535 PRED 0.488 NEXT 0.822 :INFO : DMIXM and Projections 0.122D+00 0.822D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.900D-04 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.204D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5268953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 208.225 0.000 0.000 208.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 208.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 208.225000000 partial forces --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34270E+00 :EFG001: EFG = 0.14725 *10**21 V / m**2 V20 TOT/SRF= 0.12752 -0.02544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07362 0.00000 0.00000 -0.07362 0.00000 0.00000 0.00000 -0.07362 0.00000 0.00000 -0.07362 0.00000 0.00000 0.00000 0.14725 0.00000 0.00000 0.14725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.11108E+00 :EFG002: EFG = -5.67087 *10**21 V / m**2 V20 TOT/SRF= -4.91112 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.83543 0.00000 0.00000 2.83543 0.00000 0.00000 0.00000 2.83543 0.00000 0.00000 2.83543 0.00000 0.00000 0.00000 -5.67087 0.00000 0.00000 -5.67087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1500.518 0.000 0.000 1500.518 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5564406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5564406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4913827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4913827E-03 :DEN : DENSITY INTEGRALS = -6225.423519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.59529 0.61272 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.36327 -0.59529 -0.76797 v5,v5c,v5x 0.13818 0.61272 -0.47454 :VZERY:v0,v0c,v0x -0.69068 0.00000 -0.69068 v5,v5c,v5x -0.69068 0.00000 -0.69068 :VZERX:v0,v0c,v0x 0.07194 0.74644 -0.67451 v5,v5c,v5x 0.07194 0.74644 -0.67451 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 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 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924751 -3.4924751 -3.4837651 -3.4837651 -3.4781384 :EIG00006: -3.4762007 -3.1593236 -3.1592268 -3.1589076 -3.1588885 :EIG00011: -3.1577760 -3.1577760 -3.1577433 -3.1577433 -3.1569623 :EIG00016: -3.1569223 -0.6717235 -0.5837652 -0.0339980 0.1100635 :EIG00021: 0.1248892 0.1248892 0.1648716 0.1648716 0.2160115 :EIG00026: 0.3389506 0.3458929 0.4019300 0.4030349 0.4030349 :EIG00031: 0.4255796 0.4525575 0.5507541 0.5507541 0.5886122 :EIG00036: 0.7609202 0.8143826 0.8998354 0.8998354 0.9189781 :EIG00041: 1.2815385 1.3460197 1.3508335 1.3644538 1.3772513 :EIG00046: 1.3961483 1.3961483 1.4262456 1.4585065 1.4585065 :EIG00051: 1.5778497 1.5778497 1.6796686 1.7154154 1.8870014 :EIG00056: 1.9725987 ******************************************************** :KPT : NUMBER OF K-POINTS: 385 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.083529 0.151809 2.00000000 :BAN00023: 23 0.124527 0.191911 2.00000000 :BAN00024: 24 0.144250 0.191911 2.00000000 :BAN00025: 25 0.216012 0.306297 2.00000000 :BAN00026: 26 0.260590 0.342973 2.00000000 :BAN00027: 27 0.275610 0.351689 2.00000000 :BAN00028: 28 0.279833 0.401930 1.99127921 :BAN00029: 29 0.336277 0.405094 1.86597629 :BAN00030: 30 0.336277 0.414098 1.82305233 :BAN00031: 31 0.376980 0.486664 0.17801577 :BAN00032: 32 0.377527 0.486664 0.14167640 :BAN00033: 33 0.456139 0.550754 0.00000000 :BAN00034: 34 0.456294 0.550754 0.00000000 :BAN00035: 35 0.588612 0.865949 0.00000000 :BAN00036: 36 0.711606 0.872304 0.00000000 :BAN00037: 37 0.781218 0.983239 0.00000000 Energy to separate low and high energystates: -0.08400 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.39198 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 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 = 13.143186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3548 6.3954 6.3500 0.0333 2.1118 4.2837 0.0000 1.4305 1.3176 1.2042 2.3977 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0552 -0.6340 6.0416 -3.4582 0.0487 -0.6346 0.0063 -0.7663 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0414 0.3538 0.1567 6.3013 0.2822 0.0270 0.1649 :VZZ001: EFG INSIDE SPHERE 1 = 0.197140 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 MULTIPLICITY = 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 = 13.594721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4068 2.127710.0454 0.0122 0.7300 1.3977 0.0000 2.0093 2.0092 2.0091 4.0178 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.3280 -0.6042 0.0097 -0.7471 9.9821 -3.1581 0.0002 -2.8075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1183 2.1180 0.1122 0.0633 0.2399 0.0120 0.3044 :VZZ002: EFG INSIDE SPHERE 2 = -5.698532 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -102.406065932 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.388775638 Ry :2S 001: 2S -59.305685378 Ry :2PP001: 2P* -51.008778988 Ry :2P 001: 2P -50.091278524 Ry :3S 001: 3S -5.976163710 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1292.368 0.000 0.000 -1292.368 :1S 002: 1S -918.067062625 Ry :2S 002: 2S -117.330627122 Ry :2PP002: 2P* -105.178507133 Ry :2P 002: 2P -102.109086122 Ry :3S 002: 3S -14.942001986 Ry :3PP002: 3P* -10.786655356 Ry :3P 002: 3P -10.355053741 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.291703 0.000000 14883.001414 14888.293117 :RTO002: 2 54.542009 0.000000 39112.388255 39166.930264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5241443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5268953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0000586 for atom 1 spin 1) 0.0000581 :BIG check (qbig,qrms,qtot) 0.195D-04 0.411D-04 0.581D-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 8.77829 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.20697 DISTAN 0.0000173 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.7266 Expected 0.8225 Next 0.3316 All 0.6966 :INFO : Bounds 0.175D+00 0.200D+00 0.302D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 4.014 RED 0.727 PRED 0.822 NEXT 0.332 :INFO : DMIXM and Projections 0.175D+00 0.332D+00 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.906D-04 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.201D-03 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5269188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 208.150 0.000 0.000 208.150 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 208.150 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 208.150000000 partial forces