------- AmN.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.52415E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.87639E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7273449E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7273449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5761427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5761427E-02 :DEN : DENSITY INTEGRALS = -22494.852426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.63367 -3.63367 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04102 -3.63367 -1.40735 v5,v5c,v5x -5.04102 -3.63367 -1.40735 :VZERY:v0,v0c,v0x -0.85843 0.00000 -0.85843 v5,v5c,v5x -0.85843 0.00000 -0.85843 :VZERX:v0,v0c,v0x -0.85843 0.00000 -0.85843 v5,v5c,v5x -0.85843 0.00000 -0.85843 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6940 E(BOTTOM)= -2.943 E(TOP)= -2.445 LOCAL ORBITAL :E1_0001: E( 1)= -0.5450 E(BOTTOM)= -1.198 E(TOP)= 0.108 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6100 E(BOTTOM)= 0.610 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1420 E(BOTTOM)= -0.710 E(TOP)= 0.426 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6592440 -0.5217148 -0.5217148 -0.5217148 -0.1936601 :EIG00006: 0.6549240 0.6549240 0.6549240 0.8053249 0.8842393 :EIG00011: 0.8842393 0.8842393 0.9994016 0.9994016 0.9994016 :EIG00016: 1.0087613 1.0305570 1.0305570 1.0305570 1.2261635 :EIG00021: 1.2261635 1.7173471 2.7805493 2.7805493 2.7805493 :EIG00026: 2.8118023 2.8118023 2.8118023 3.1516499 3.1516499 :EIG00031: 3.1571127 3.2211330 3.2211330 3.2211330 3.7964936 :EIG00036: 3.7964936 3.7964936 3.8719350 3.8719350 4.3115987 :EIG00041: 4.3919323 4.3919323 4.3919323 4.4112474 4.4112474 :EIG00046: 4.4112474 4.6523011 4.6523011 4.6523011 4.9624716 :EIG00051: 4.9624716 4.9746619 4.9746619 4.9746619 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.21000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6592440 -2.6592440 -1.1692407 -1.1692407 -0.3305406 -0.3305406 -0.3305405 -0.3305405 -0.1936601 -0.1936601 0.6512688 0.6512688 0.6512688 0.6512688 0.6534678 0.6534678 0.7840978 0.7840978 0.8805739 0.8805739 0.8805739 0.8805739 0.8911342 0.8911342 1.0012408 1.0012408 1.0012408 1.0012408 1.0087613 1.0087613 1.0172411 1.0172411 1.0172411 1.0172411 1.0232878 1.0232878 1.0489505 1.0489505 1.2288247 1.2288247 1.2288247 1.2288247 1.7179995 1.7179995 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.585252 0.693043 1.00000000 :BAN00015: 15 0.591149 0.764760 1.00000000 :BAN00016: 16 0.591149 0.764760 1.00000000 :BAN00017: 17 0.778483 0.797647 1.00000000 :BAN00018: 18 0.778483 0.797647 1.00000000 :BAN00019: 19 0.797614 0.880574 0.99955247 :BAN00020: 20 0.797614 0.880574 0.99955247 :BAN00021: 21 0.805731 0.880574 0.99929364 :BAN00022: 22 0.805731 0.880574 0.99929364 :BAN00023: 23 0.874529 0.891134 0.00115715 :BAN00024: 24 0.874529 0.891134 0.00115715 :BAN00025: 25 0.888451 1.001241 0.00000000 :BAN00026: 26 0.888451 1.001241 0.00000000 :BAN00027: 27 0.893276 1.001241 0.00000000 :BAN00028: 28 0.893276 1.001241 0.00000000 :BAN00029: 29 0.915148 1.008761 0.00000000 Energy to separate low and high energystates: 0.40418 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.37511 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.000519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0695 5.5614 0.5820 5.7786 0.0000 0.0000 0.0000 0.3316 0.2654 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9800 -2.6318 5.3100 -0.6643 0.0387 -0.1352 0.0146 -0.1037 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0894 0.6271 0.2514 0.6448 0.5433 0.6241 5.7640 0.8185 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.719954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7560 3.8616 0.0733 0.0207 0.0000 0.0000 0.0000 0.0504 0.0379 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7277 -0.1438 0.0985 -0.4667 0.0261 -0.5606 0.0087 -0.6470 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0283 0.6556 3.7631 0.6231 0.0472 0.7356 0.0120 0.7488 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.190033 :SUM : SUM OF EIGENVALUES = -1.244592317 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.145393856 Ry :2S 001: 2S -1740.544142516 Ry :2PP001: 2P* -1679.352137713 Ry :2P 001: 2P -1348.682036908 Ry :3S 001: 3S -443.117281535 Ry :3PP001: 3P* -415.430949802 Ry :3P 001: 3P -338.584984408 Ry :3DD001: 3D* -295.567574340 Ry :3D 001: 3D -280.280660169 Ry :4S 001: 4S -114.267467175 Ry :4PP001: 4P* -101.699134259 Ry :4P 001: 4P -81.337597814 Ry :4DD001: 4D* -61.580908162 Ry :4D 001: 4D -57.880430618 Ry :5S 001: 5S -24.914017700 Ry :5PP001: 5P* -19.921815403 Ry :5P 001: 5P -14.907491235 Ry :4FF001: 4F* -31.880164558 Ry :4F 001: 4F -30.889084583 Ry :5DD001: 5D* -7.631819692 Ry :5D 001: 5D -6.882529710 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.832661221 Ry :WARNING: K-list has changed ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4971.042736 0.000000 9559262.678815 9564233.721551 :RTO002: 2 9.277490 0.000000 200.465905 209.743395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4690129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9995048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.7199541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.18847 0.99816 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6227514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.8846594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4925891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1743795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1781768 :DIS : CHARGE DISTANCE ( 0.1781768 for atom 2 spin 1) 0.1762781 :BIG check (qbig,qrms,qtot) 0.594D-01 0.125D+00 0.176D+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 9.88246 DISTAN 0.0386614 :CHARG: CLM CHARGE TOTAL 16.85995 DISTAN 0.0518478 :REDuction and DMIX in Broyd: 0.8029 0.1606 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.6141962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.8875306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4982733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.372058 ------- AmN.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.52256E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.87549E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7286737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7286737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5802042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5802042E-02 :DEN : DENSITY INTEGRALS = -22495.247731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.62443 -3.62443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03135 -3.62443 -1.40692 v5,v5c,v5x -5.03135 -3.62443 -1.40692 :VZERY:v0,v0c,v0x -0.85773 0.00000 -0.85773 v5,v5c,v5x -0.85773 0.00000 -0.85773 :VZERX:v0,v0c,v0x -0.85773 0.00000 -0.85773 v5,v5c,v5x -0.85773 0.00000 -0.85773 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6925 E(BOTTOM)= -2.942 E(TOP)= -2.443 LOCAL ORBITAL :E1_0001: E( 1)= -0.5440 E(BOTTOM)= -1.198 E(TOP)= 0.110 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6100 E(BOTTOM)= 0.610 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1410 E(BOTTOM)= -0.710 E(TOP)= 0.428 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6582071 -0.5213847 -0.5213847 -0.5213847 -0.1922577 :EIG00006: 0.6563292 0.6563292 0.6563292 0.8063679 0.8859374 :EIG00011: 0.8859374 0.8859374 1.0015648 1.0015648 1.0015648 :EIG00016: 1.0086331 1.0297528 1.0297528 1.0297528 1.2257863 :EIG00021: 1.2257863 1.7166005 2.7803781 2.7803781 2.7803781 :EIG00026: 2.8114994 2.8114994 2.8114994 3.1508643 3.1508643 :EIG00031: 3.1564761 3.2218412 3.2218412 3.2218412 3.7961252 :EIG00036: 3.7961252 3.7961252 3.8723776 3.8723776 4.3117469 :EIG00041: 4.3913074 4.3913074 4.3913074 4.4105051 4.4105051 :EIG00046: 4.4105051 4.6515663 4.6515663 4.6515663 4.9611713 :EIG00051: 4.9611713 4.9738895 4.9738895 4.9738895 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.21000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6582071 -2.6582071 -1.1685525 -1.1685525 -0.3303143 -0.3303143 -0.3303143 -0.3303143 -0.1922577 -0.1922577 0.6526777 0.6526777 0.6526777 0.6526777 0.6548770 0.6548770 0.7853299 0.7853299 0.8823357 0.8823357 0.8823357 0.8823357 0.8926525 0.8926525 1.0033517 1.0033517 1.0033517 1.0033517 1.0086331 1.0086331 1.0164559 1.0164559 1.0164559 1.0164559 1.0253790 1.0253790 1.0481326 1.0481326 1.2284367 1.2284367 1.2284367 1.2284367 1.7172571 1.7172571 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.586202 0.694517 1.00000000 :BAN00015: 15 0.592136 0.766311 1.00000000 :BAN00016: 16 0.592136 0.766311 1.00000000 :BAN00017: 17 0.778177 0.798951 1.00000000 :BAN00018: 18 0.778177 0.798951 1.00000000 :BAN00019: 19 0.799219 0.882336 0.99953204 :BAN00020: 20 0.799219 0.882336 0.99953204 :BAN00021: 21 0.807194 0.882336 0.99924313 :BAN00022: 22 0.807194 0.882336 0.99924313 :BAN00023: 23 0.876095 0.892653 0.00122483 :BAN00024: 24 0.876095 0.892653 0.00122483 :BAN00025: 25 0.889895 1.003352 0.00000000 :BAN00026: 26 0.889895 1.003352 0.00000000 :BAN00027: 27 0.894748 1.003352 0.00000000 :BAN00028: 28 0.894748 1.003352 0.00000000 :BAN00029: 29 0.916737 1.008633 0.00000000 Energy to separate low and high energystates: 0.40442 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.37665 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.985669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0696 5.5582 0.5740 5.7748 0.0000 0.0000 0.0000 0.3312 0.2575 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9801 -2.6307 5.3092 -0.6640 0.0389 -0.1335 0.0146 -0.1019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0896 0.6061 0.2490 0.6436 0.5351 0.6353 5.7602 0.8160 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.665989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7551 3.8098 0.0721 0.0207 0.0000 0.0000 0.0000 0.0504 0.0365 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7267 -0.1421 0.0985 -0.4664 0.0261 -0.5602 0.0087 -0.6465 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0284 0.6433 3.7113 0.6252 0.0460 0.7532 0.0120 0.7515 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.109371 :SUM : SUM OF EIGENVALUES = -1.332141534 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.139830843 Ry :2S 001: 2S -1740.538591578 Ry :2PP001: 2P* -1679.346583807 Ry :2P 001: 2P -1348.676486817 Ry :3S 001: 3S -443.111872675 Ry :3PP001: 3P* -415.425519354 Ry :3P 001: 3P -338.579612464 Ry :3DD001: 3D* -295.562139315 Ry :3D 001: 3D -280.275239263 Ry :4S 001: 4S -114.262679785 Ry :4PP001: 4P* -101.694339137 Ry :4P 001: 4P -81.332931154 Ry :4DD001: 4D* -61.576222760 Ry :4D 001: 4D -57.875781681 Ry :5S 001: 5S -24.910254324 Ry :5PP001: 5P* -19.918133994 Ry :5P 001: 5P -14.904097076 Ry :4FF001: 4F* -31.875447482 Ry :4F 001: 4F -30.884386274 Ry :5DD001: 5D* -7.628725591 Ry :5D 001: 5D -6.879540746 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.826573505 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4969.663077 0.000000 9559260.932567 9564230.595643 :RTO002: 2 9.261157 0.000000 200.462700 209.723858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4571608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9846528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6659886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.10780 0.99894 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.6141962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.8875306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4982733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1630811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1331501 :DIS : CHARGE DISTANCE ( 0.1630811 for atom 1 spin 1) 0.1481156 :BIG check (qbig,qrms,qtot) 0.544D-01 0.105D+00 0.148D+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 9.86512 DISTAN 0.0209326 :CHARG: CLM CHARGE TOTAL 16.86011 DISTAN 0.0438474 :REDuction and DMIX in Broyd: 0.8436 0.1687 :INFO : Dynamic rescale 0.316D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.7101 Expected 1.0000 Next 0.7124 All 0.8126 :INFO : Bounds 0.308D-01 0.200D+00 0.140D+00 0.308D-01 :DIRM : MEMORY 1/8 RESCALE 3.158 RED 0.710 PRED 1.000 NEXT 0.712 :INFO : DMIXM and Projections 0.308D-01 0.712D+00 :DIRP : |BROYD|= 0.375D-01 |PRATT|= 0.147D-01 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.172D+00 |PRATT|= 0.614D-01 ANGLE= 1.9 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5916800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.8959306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5123894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.480636 ------- AmN.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.51913E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.87382E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7317284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5929557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5929557E-02 :DEN : DENSITY INTEGRALS = -22496.621420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.60352 -3.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.01040 -3.60352 -1.40687 v5,v5c,v5x -5.01040 -3.60352 -1.40687 :VZERY:v0,v0c,v0x -0.85607 0.00000 -0.85607 v5,v5c,v5x -0.85607 0.00000 -0.85607 :VZERX:v0,v0c,v0x -0.85607 0.00000 -0.85607 v5,v5c,v5x -0.85607 0.00000 -0.85607 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6880 E(BOTTOM)= -2.938 E(TOP)= -2.438 LOCAL ORBITAL :E1_0001: E( 1)= -0.5420 E(BOTTOM)= -1.198 E(TOP)= 0.114 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6150 E(BOTTOM)= 0.615 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1350 E(BOTTOM)= -0.706 E(TOP)= 0.436 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6533922 -0.5188361 -0.5188361 -0.5188361 -0.1881104 :EIG00006: 0.6610657 0.6610657 0.6610657 0.8111761 0.8928354 :EIG00011: 0.8928354 0.8928354 1.0090512 1.0090512 1.0090512 :EIG00016: 1.0090854 1.0286384 1.0286384 1.0286384 1.2259038 :EIG00021: 1.2259038 1.7156992 2.7806328 2.7806328 2.7806328 :EIG00026: 2.8117773 2.8117773 2.8117773 3.1498359 3.1498359 :EIG00031: 3.1557340 3.2247586 3.2247586 3.2247586 3.7955001 :EIG00036: 3.7955001 3.7955001 3.8745896 3.8745896 4.3130816 :EIG00041: 4.3907318 4.3907318 4.3907318 4.4095124 4.4095124 :EIG00046: 4.4095124 4.6505188 4.6505188 4.6505188 4.9585382 :EIG00051: 4.9585382 4.9726362 4.9726362 4.9726362 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.20500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6533922 -2.6533922 -1.1648883 -1.1648883 -0.3281070 -0.3281070 -0.3281070 -0.3281070 -0.1881104 -0.1881104 0.6575444 0.6575444 0.6575444 0.6575444 0.6594822 0.6594822 0.7907185 0.7907185 0.8892459 0.8892459 0.8892459 0.8892459 0.8989946 0.8989946 1.0090854 1.0090854 1.0107465 1.0107465 1.0107465 1.0107465 1.0154041 1.0154041 1.0154041 1.0154041 1.0327953 1.0327953 1.0469698 1.0469698 1.2285204 1.2285204 1.2285204 1.2285204 1.7163695 1.7163695 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.589253 0.699660 1.00000000 :BAN00015: 15 0.595274 0.771227 1.00000000 :BAN00016: 16 0.595274 0.771227 1.00000000 :BAN00017: 17 0.776443 0.805166 1.00000000 :BAN00018: 18 0.776443 0.805166 1.00000000 :BAN00019: 19 0.805791 0.889246 0.99947015 :BAN00020: 20 0.805791 0.889246 0.99947015 :BAN00021: 21 0.813583 0.889246 0.99909200 :BAN00022: 22 0.813583 0.889246 0.99909200 :BAN00023: 23 0.882385 0.898995 0.00143669 :BAN00024: 24 0.882385 0.898995 0.00143669 :BAN00025: 25 0.895971 1.009085 0.00000000 :BAN00026: 26 0.895971 1.009085 0.00000000 :BAN00027: 27 0.900939 1.010747 0.00000000 :BAN00028: 28 0.900939 1.010747 0.00000000 :BAN00029: 29 0.923256 1.010747 0.00000000 Energy to separate low and high energystates: 0.40569 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.38283 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.007367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0703 5.5605 0.5872 5.7803 0.0000 0.0000 0.0000 0.3363 0.2659 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9800 -2.6256 5.3065 -0.6616 0.0393 -0.1288 0.0147 -0.0966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0902 0.6324 0.2540 0.6376 0.5479 0.6355 5.7656 0.8205 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.656963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7533 3.8006 0.0737 0.0211 0.0000 0.0000 0.0000 0.0511 0.0376 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7243 -0.1373 0.0987 -0.4642 0.0262 -0.5581 0.0087 -0.6449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0290 0.6476 3.7018 0.6289 0.0474 0.7475 0.0123 0.7496 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.157063 :SUM : SUM OF EIGENVALUES = -1.079764558 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.121080588 Ry :2S 001: 2S -1740.519827797 Ry :2PP001: 2P* -1679.327824272 Ry :2P 001: 2P -1348.657725530 Ry :3S 001: 3S -443.093464413 Ry :3PP001: 3P* -415.407050736 Ry :3P 001: 3P -338.561313340 Ry :3DD001: 3D* -295.543658094 Ry :3D 001: 3D -280.256797559 Ry :4S 001: 4S -114.246138619 Ry :4PP001: 4P* -101.677775154 Ry :4P 001: 4P -81.316755628 Ry :4DD001: 4D* -61.559990784 Ry :4D 001: 4D -57.859659801 Ry :5S 001: 5S -24.896830512 Ry :5PP001: 5P* -19.904965715 Ry :5P 001: 5P -14.891824561 Ry :4FF001: 4F* -31.859114426 Ry :4F 001: 4F -30.868110054 Ry :5DD001: 5D* -7.617397201 Ry :5D 001: 5D -6.868542957 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.810670898 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4965.428086 0.000000 9559255.668915 9564221.097001 :RTO002: 2 9.225883 0.000000 200.454748 209.680631 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4921882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0063438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.6569634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.15550 0.99848 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5916800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.8959306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5123894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1393084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1111231 :DIS : CHARGE DISTANCE ( 0.1393084 for atom 1 spin 1) 0.1252157 :BIG check (qbig,qrms,qtot) 0.464D-01 0.891D-01 0.125D+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 9.83849 DISTAN 0.0283427 :CHARG: CLM CHARGE TOTAL 16.86050 DISTAN 0.0370996 :REDuction and DMIX in Broyd: 0.8785 0.1757 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 1.1290 Expected 0.7124 Next 0.5202 All 0.8807 :INFO : Bounds 0.349D-01 0.200D+00 0.192D+00 0.349D-01 :DIRM : MEMORY 2/8 RESCALE 3.034 RED 1.129 PRED 0.712 NEXT 0.520 :INFO : DMIXM and Projections 0.349D-01 0.520D+00 :DIRP : |BROYD|= 0.104D+00 |PRATT|= 0.218D-01 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.417D+00 |PRATT|= 0.613D-01 ANGLE= 8.2 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5349009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9187417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5463574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.316671 ------- AmN.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.51011E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86882E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7374473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7374473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6234257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6234257E-02 :DEN : DENSITY INTEGRALS = -22499.898318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.54843 -3.54843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.95452 -3.54843 -1.40610 v5,v5c,v5x -4.95452 -3.54843 -1.40610 :VZERY:v0,v0c,v0x -0.85169 0.00000 -0.85169 v5,v5c,v5x -0.85169 0.00000 -0.85169 :VZERX:v0,v0c,v0x -0.85169 0.00000 -0.85169 v5,v5c,v5x -0.85169 0.00000 -0.85169 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6765 E(BOTTOM)= -2.929 E(TOP)= -2.424 LOCAL ORBITAL :E1_0001: E( 1)= -0.5350 E(BOTTOM)= -1.194 E(TOP)= 0.124 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.630 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1230 E(BOTTOM)= -0.698 E(TOP)= 0.452 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6418594 -0.5129341 -0.5129341 -0.5129341 -0.1794913 :EIG00006: 0.6714838 0.6714838 0.6714838 0.8224231 0.9093929 :EIG00011: 0.9093929 0.9093929 1.0093530 1.0253399 1.0253399 :EIG00016: 1.0253399 1.0265513 1.0265513 1.0265513 1.2256142 :EIG00021: 1.2256142 1.7129811 2.7801419 2.7801419 2.7801419 :EIG00026: 2.8117535 2.8117535 2.8117535 3.1467424 3.1467424 :EIG00031: 3.1532425 3.2308435 3.2308435 3.2308435 3.7927131 :EIG00036: 3.7927131 3.7927131 3.8790318 3.8790318 4.3154562 :EIG00041: 4.3886068 4.3886068 4.3886068 4.4064843 4.4064843 :EIG00046: 4.4064843 4.6471970 4.6471970 4.6471970 4.9514826 :EIG00051: 4.9514826 4.9687644 4.9687644 4.9687644 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6418594 -2.6418594 -1.1561604 -1.1561604 -0.3230662 -0.3230662 -0.3230662 -0.3230662 -0.1794913 -0.1794913 0.6683429 0.6683429 0.6683429 0.6683429 0.6694977 0.6694977 0.8033478 0.8033478 0.9057300 0.9057300 0.9057300 0.9057300 0.9142237 0.9142237 1.0093530 1.0093530 1.0122608 1.0122608 1.0122608 1.0122608 1.0280654 1.0280654 1.0280654 1.0280654 1.0435481 1.0435481 1.0502159 1.0502159 1.2281484 1.2281484 1.2281484 1.2281484 1.7136878 1.7136878 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.595332 0.711181 1.00000000 :BAN00015: 15 0.601549 0.771615 1.00000000 :BAN00016: 16 0.601549 0.771615 1.00000000 :BAN00017: 17 0.776572 0.819961 1.00000000 :BAN00018: 18 0.776572 0.819961 1.00000000 :BAN00019: 19 0.821467 0.905730 0.99933416 :BAN00020: 20 0.821467 0.905730 0.99933416 :BAN00021: 21 0.829289 0.905730 0.99885033 :BAN00022: 22 0.829289 0.905730 0.99885033 :BAN00023: 23 0.897309 0.914224 0.00181551 :BAN00024: 24 0.897309 0.914224 0.00181551 :BAN00025: 25 0.910483 1.009353 0.00000000 :BAN00026: 26 0.910483 1.009353 0.00000000 :BAN00027: 27 0.915879 1.012261 0.00000000 :BAN00028: 28 0.915879 1.012261 0.00000000 :BAN00029: 29 0.938783 1.012261 0.00000000 Energy to separate low and high energystates: 0.40760 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.39748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.990529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0715 5.5562 0.6103 5.7435 0.0000 0.0000 0.0000 0.3425 0.2835 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9800 -2.6134 5.2993 -0.6559 0.0403 -0.1187 0.0149 -0.0855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0915 0.6223 0.2569 0.6544 0.5700 0.6411 5.7287 0.8359 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.582628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7485 3.7270 0.0771 0.0216 0.0000 0.0000 0.0000 0.0520 0.0407 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7187 -0.1273 0.0994 -0.4591 0.0265 -0.5527 0.0087 -0.6399 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0298 0.6532 3.6275 0.6365 0.0506 0.7546 0.0128 0.7661 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.129616 :SUM : SUM OF EIGENVALUES = -0.710147241 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.076584722 Ry :2S 001: 2S -1740.475213605 Ry :2PP001: 2P* -1679.283241941 Ry :2P 001: 2P -1348.613116641 Ry :3S 001: 3S -443.049541681 Ry :3PP001: 3P* -415.362997742 Ry :3P 001: 3P -338.517636864 Ry :3DD001: 3D* -295.499578176 Ry :3D 001: 3D -280.212803014 Ry :4S 001: 4S -114.206485523 Ry :4PP001: 4P* -101.638070659 Ry :4P 001: 4P -81.277945718 Ry :4DD001: 4D* -61.521051786 Ry :4D 001: 4D -57.820974268 Ry :5S 001: 5S -24.864428271 Ry :5PP001: 5P* -19.873171278 Ry :5P 001: 5P -14.862161713 Ry :4FF001: 4F* -31.819935333 Ry :4F 001: 4F -30.829062069 Ry :5DD001: 5D* -7.590004271 Ry :5D 001: 5D -6.841945709 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.774939881 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4954.427317 0.000000 9559243.518708 9564197.946025 :RTO002: 2 9.138653 0.000000 200.436988 209.575641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5559073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9894889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5826275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.12802 0.99875 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5349009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9187417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5463574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0606332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0382895 :DIS : CHARGE DISTANCE ( 0.0606332 for atom 1 spin 1) 0.0494614 :BIG check (qbig,qrms,qtot) 0.202D-01 0.359D-01 0.495D-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 9.75765 DISTAN 0.0162950 :CHARG: CLM CHARGE TOTAL 16.86143 DISTAN 0.0152081 :REDuction and DMIX in Broyd: 1.0058 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.4993 Expected 0.5202 Next 0.6194 All 0.4314 :INFO : Bounds 0.699D-01 0.200D+00 0.161D+00 0.699D-01 :DIRM : MEMORY 3/8 RESCALE 2.825 RED 0.499 PRED 0.520 NEXT 0.619 :INFO : DMIXM and Projections 0.699D-01 0.619D+00 :DIRP : |BROYD|= 0.918D-02 |PRATT|= 0.233D-01 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.494D-01 |PRATT|= 0.524D-01 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5320520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9216849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5462630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.150243 ------- AmN.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50979E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86840E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7340534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7340534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6263225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6263225E-02 :DEN : DENSITY INTEGRALS = -22499.704757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.54539 -3.54539 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.95142 -3.54539 -1.40603 v5,v5c,v5x -4.95142 -3.54539 -1.40603 :VZERY:v0,v0c,v0x -0.85145 0.00000 -0.85145 v5,v5c,v5x -0.85145 0.00000 -0.85145 :VZERX:v0,v0c,v0x -0.85145 0.00000 -0.85145 v5,v5c,v5x -0.85145 0.00000 -0.85145 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6765 E(BOTTOM)= -2.929 E(TOP)= -2.424 LOCAL ORBITAL :E1_0001: E( 1)= -0.5350 E(BOTTOM)= -1.194 E(TOP)= 0.124 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.630 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1240 E(BOTTOM)= -0.698 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6417944 -0.5129314 -0.5129314 -0.5129314 -0.1808710 :EIG00006: 0.6705131 0.6705131 0.6705131 0.8221345 0.9093369 :EIG00011: 0.9093369 0.9093369 1.0085678 1.0250104 1.0250104 :EIG00016: 1.0250104 1.0259105 1.0259105 1.0259105 1.2253845 :EIG00021: 1.2253845 1.7125673 2.7793639 2.7793639 2.7793639 :EIG00026: 2.8112520 2.8112520 2.8112520 3.1464534 3.1464534 :EIG00031: 3.1527736 3.2299022 3.2299022 3.2299022 3.7921500 :EIG00036: 3.7921500 3.7921500 3.8783642 3.8783642 4.3146589 :EIG00041: 4.3881500 4.3881500 4.3881500 4.4062133 4.4062133 :EIG00046: 4.4062133 4.6466704 4.6466704 4.6466704 4.9510930 :EIG00051: 4.9510930 4.9682229 4.9682229 4.9682229 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19750000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6417944 -2.6417944 -1.1561099 -1.1561099 -0.3230889 -0.3230889 -0.3230889 -0.3230889 -0.1808710 -0.1808710 0.6674540 0.6674540 0.6674540 0.6674540 0.6684298 0.6684298 0.8030950 0.8030950 0.9055500 0.9055500 0.9055500 0.9055500 0.9141296 0.9141296 1.0085678 1.0085678 1.0119392 1.0119392 1.0119392 1.0119392 1.0274699 1.0274699 1.0274699 1.0274699 1.0432112 1.0432112 1.0496812 1.0496812 1.2279147 1.2279147 1.2279147 1.2279147 1.7132745 1.7132745 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.594190 0.710336 1.00000000 :BAN00015: 15 0.600384 0.771258 1.00000000 :BAN00016: 16 0.600384 0.771258 1.00000000 :BAN00017: 17 0.776228 0.819873 1.00000000 :BAN00018: 18 0.776228 0.819873 1.00000000 :BAN00019: 19 0.821413 0.905550 0.99932057 :BAN00020: 20 0.821413 0.905550 0.99932057 :BAN00021: 21 0.829247 0.905550 0.99879960 :BAN00022: 22 0.829247 0.905550 0.99879960 :BAN00023: 23 0.897041 0.914130 0.00187984 :BAN00024: 24 0.897041 0.914130 0.00187984 :BAN00025: 25 0.910422 1.008568 0.00000000 :BAN00026: 26 0.910422 1.008568 0.00000000 :BAN00027: 27 0.915834 1.011939 0.00000000 :BAN00028: 28 0.915834 1.011939 0.00000000 :BAN00029: 29 0.938643 1.011939 0.00000000 Energy to separate low and high energystates: 0.40670 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.39721 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.953475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0712 5.5537 0.5996 5.7200 0.0000 0.0000 0.0000 0.3400 0.2749 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9800 -2.6133 5.2989 -0.6559 0.0402 -0.1201 0.0148 -0.0868 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0913 0.6156 0.2549 0.6468 0.5594 0.6465 5.7052 0.8340 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.558103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7486 3.7038 0.0757 0.0215 0.0000 0.0000 0.0000 0.0518 0.0394 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7191 -0.1287 0.0996 -0.4592 0.0265 -0.5528 0.0087 -0.6400 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6593 3.6042 0.6358 0.0492 0.7646 0.0127 0.7654 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.048456 :SUM : SUM OF EIGENVALUES = -0.865805303 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.080905710 Ry :2S 001: 2S -1740.479167931 Ry :2PP001: 2P* -1679.287288775 Ry :2P 001: 2P -1348.617068245 Ry :3S 001: 3S -443.052785730 Ry :3PP001: 3P* -415.366308336 Ry :3P 001: 3P -338.520805831 Ry :3DD001: 3D* -295.502903044 Ry :3D 001: 3D -280.216084762 Ry :4S 001: 4S -114.208672532 Ry :4PP001: 4P* -101.640273710 Ry :4P 001: 4P -81.279951573 Ry :4DD001: 4D* -61.523088934 Ry :4D 001: 4D -57.822954859 Ry :5S 001: 5S -24.865275868 Ry :5PP001: 5P* -19.873958470 Ry :5P 001: 5P -14.862740626 Ry :4FF001: 4F* -31.821990083 Ry :4F 001: 4F -30.831088760 Ry :5DD001: 5D* -7.590432351 Ry :5D 001: 5D -6.842322138 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.779455310 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4953.848071 0.000000 9559246.177869 9564200.025940 :RTO002: 2 9.143395 0.000000 200.440812 209.584206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5363260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9524346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5581028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.04686 0.99954 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5320520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9216849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5462630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0348247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0236440 :DIS : CHARGE DISTANCE ( 0.0348247 for atom 1 spin 1) 0.0292343 :BIG check (qbig,qrms,qtot) 0.116D-01 0.210D-01 0.292D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.75058 DISTAN 0.0039145 :CHARG: CLM CHARGE TOTAL 16.86124 DISTAN 0.0110132 :REDuction and DMIX in Broyd: 1.0432 0.2000 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5395 Expected 0.6194 Next 0.7259 All 0.6507 :INFO : Bounds 0.107D+00 0.200D+00 0.138D+00 0.107D+00 :DIRM : MEMORY 4/8 RESCALE 2.990 RED 0.539 PRED 0.619 NEXT 0.726 :INFO : DMIXM and Projections 0.107D+00 0.726D+00 :DIRP : |BROYD|= 0.244D-01 |PRATT|= 0.911D-02 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.150D+00 |PRATT|= 0.530D-01 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.5179514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9297129 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5523357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.295531 ------- AmN.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50864E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86821E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7251674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7251674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6413097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6413097E-02 :DEN : DENSITY INTEGRALS = -22499.660732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.53520 -3.53520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.94246 -3.53520 -1.40726 v5,v5c,v5x -4.94246 -3.53520 -1.40726 :VZERY:v0,v0c,v0x -0.85055 0.00000 -0.85055 v5,v5c,v5x -0.85055 0.00000 -0.85055 :VZERX:v0,v0c,v0x -0.85055 0.00000 -0.85055 v5,v5c,v5x -0.85055 0.00000 -0.85055 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6745 E(BOTTOM)= -2.927 E(TOP)= -2.422 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.192 E(TOP)= 0.126 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6300 E(BOTTOM)= 0.630 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1250 E(BOTTOM)= -0.700 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6397188 -0.5116180 -0.5116180 -0.5116180 -0.1811984 :EIG00006: 0.6709263 0.6709263 0.6709263 0.8231816 0.9117126 :EIG00011: 0.9117126 0.9117126 1.0080339 1.0246123 1.0246123 :EIG00016: 1.0246123 1.0276988 1.0276988 1.0276988 1.2256945 :EIG00021: 1.2256945 1.7122573 2.7788483 2.7788483 2.7788483 :EIG00026: 2.8109640 2.8109640 2.8109640 3.1462904 3.1462904 :EIG00031: 3.1525365 3.2299197 3.2299197 3.2299197 3.7918680 :EIG00036: 3.7918680 3.7918680 3.8787665 3.8787665 4.3142030 :EIG00041: 4.3878951 4.3878951 4.3878951 4.4060883 4.4060883 :EIG00046: 4.4060883 4.6460651 4.6460651 4.6460651 4.9502413 :EIG00051: 4.9502413 4.9676413 4.9676413 4.9676413 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19500000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6397188 -2.6397188 -1.1543892 -1.1543892 -0.3219190 -0.3219190 -0.3219189 -0.3219189 -0.1811984 -0.1811984 0.6680188 0.6680188 0.6680188 0.6680188 0.6686722 0.6686722 0.8044069 0.8044069 0.9077584 0.9077584 0.9077584 0.9077584 0.9162447 0.9162447 1.0080339 1.0080339 1.0115753 1.0115753 1.0115753 1.0115753 1.0292904 1.0292904 1.0292904 1.0292904 1.0427874 1.0427874 1.0515994 1.0515994 1.2282058 1.2282058 1.2282058 1.2282058 1.7129689 1.7129689 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.593877 0.711015 1.00000000 :BAN00015: 15 0.600062 0.770673 1.00000000 :BAN00016: 16 0.600062 0.770673 1.00000000 :BAN00017: 17 0.775884 0.821994 1.00000000 :BAN00018: 18 0.775884 0.821994 1.00000000 :BAN00019: 19 0.823742 0.907758 0.99925990 :BAN00020: 20 0.823742 0.907758 0.99925990 :BAN00021: 21 0.831648 0.907758 0.99862277 :BAN00022: 22 0.831648 0.907758 0.99862277 :BAN00023: 23 0.898765 0.916245 0.00211732 :BAN00024: 24 0.898765 0.916245 0.00211732 :BAN00025: 25 0.912625 1.008034 0.00000000 :BAN00026: 26 0.912625 1.008034 0.00000000 :BAN00027: 27 0.918119 1.011575 0.00000000 :BAN00028: 28 0.918119 1.011575 0.00000000 :BAN00029: 29 0.940687 1.011575 0.00000000 Energy to separate low and high energystates: 0.40619 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.39890 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.951492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0712 5.5531 0.6016 5.7167 0.0000 0.0000 0.0000 0.3396 0.2774 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9799 -2.6113 5.2973 -0.6547 0.0402 -0.1204 0.0148 -0.0866 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0913 0.6112 0.2558 0.6475 0.5614 0.6480 5.7019 0.8364 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.562890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7078 0.0764 0.0215 0.0000 0.0000 0.0000 0.0519 0.0401 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7191 -0.1290 0.0999 -0.4581 0.0266 -0.5517 0.0088 -0.6390 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6573 3.6079 0.6358 0.0498 0.7669 0.0128 0.7672 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.058474 :SUM : SUM OF EIGENVALUES = -0.804111704 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.086460282 Ry :2S 001: 2S -1740.483728680 Ry :2PP001: 2P* -1679.292102020 Ry :2P 001: 2P -1348.621622487 Ry :3S 001: 3S -443.055531815 Ry :3PP001: 3P* -415.369214519 Ry :3P 001: 3P -338.523385772 Ry :3DD001: 3D* -295.505844723 Ry :3D 001: 3D -280.218922648 Ry :4S 001: 4S -114.209188950 Ry :4PP001: 4P* -101.640825652 Ry :4P 001: 4P -81.280096774 Ry :4DD001: 4D* -61.523299333 Ry :4D 001: 4D -57.823047670 Ry :5S 001: 5S -24.863117615 Ry :5PP001: 5P* -19.871712569 Ry :5P 001: 5P -14.860197307 Ry :4FF001: 4F* -31.822210617 Ry :4F 001: 4F -30.831251817 Ry :5DD001: 5D* -7.587764591 Ry :5D 001: 5D -6.839613873 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.782813252 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4952.232662 0.000000 9559251.742960 9564203.975622 :RTO002: 2 9.144323 0.000000 200.447575 209.591898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5435408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9504506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5628902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05688 0.99944 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.5179514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9297129 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5523357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0213478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0169655 :DIS : CHARGE DISTANCE ( 0.0213478 for atom 1 spin 1) 0.0191567 :BIG check (qbig,qrms,qtot) 0.712D-02 0.136D-01 0.192D-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 9.74579 DISTAN 0.0024272 :CHARG: CLM CHARGE TOTAL 16.86083 DISTAN 0.0071878 :REDuction and DMIX in Broyd: 1.0624 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6366 Expected 0.7259 Next 0.2600 All 0.6516 :INFO : Bounds 0.165D+00 0.200D+00 0.385D+00 0.165D+00 :DIRM : MEMORY 5/8 RESCALE 3.125 RED 0.637 PRED 0.726 NEXT 0.260 :INFO : DMIXM and Projections 0.165D+00 0.260D+00 :DIRP : |BROYD|= 0.464D-01 |PRATT|= 0.906D-02 ANGLE= 7.4 DEGREES :DIRB : |BROYD|= 0.273D+00 |PRATT|= 0.531D-01 ANGLE= 7.7 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4940810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9436858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5622332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.255862 ------- AmN.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50687E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86809E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7078841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7078841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6684937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6684937E-02 :DEN : DENSITY INTEGRALS = -22499.427393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51855 -3.51855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92815 -3.51855 -1.40960 v5,v5c,v5x -4.92815 -3.51855 -1.40960 :VZERY:v0,v0c,v0x -0.84905 0.00000 -0.84905 v5,v5c,v5x -0.84905 0.00000 -0.84905 :VZERX:v0,v0c,v0x -0.84905 0.00000 -0.84905 v5,v5c,v5x -0.84905 0.00000 -0.84905 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1250 E(BOTTOM)= -0.700 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6367224 -0.5096937 -0.5096937 -0.5096937 -0.1822067 :EIG00006: 0.6710717 0.6710717 0.6710717 0.8242447 0.9149333 :EIG00011: 0.9149333 0.9149333 1.0070331 1.0239258 1.0239258 :EIG00016: 1.0239258 1.0299043 1.0299043 1.0299043 1.2261731 :EIG00021: 1.2261731 1.7115327 2.7775025 2.7775025 2.7775025 :EIG00026: 2.8102978 2.8102978 2.8102978 3.1460544 3.1460544 :EIG00031: 3.1522826 3.2294767 3.2294767 3.2294767 3.7903600 :EIG00036: 3.7903600 3.7903600 3.8792223 3.8792223 4.3130947 :EIG00041: 4.3874812 4.3874812 4.3874812 4.4059006 4.4059006 :EIG00046: 4.4059006 4.6450197 4.6450197 4.6450197 4.9489858 :EIG00051: 4.9489858 4.9666782 4.9666782 4.9666782 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6367224 -2.6367224 -1.1518790 -1.1518790 -0.3202055 -0.3202055 -0.3202054 -0.3202054 -0.1822067 -0.1822067 0.6683992 0.6683992 0.6683992 0.6683992 0.6685497 0.6685497 0.8058565 0.8058565 0.9106884 0.9106884 0.9106884 0.9106884 0.9190750 0.9190750 1.0070331 1.0070331 1.0109421 1.0109421 1.0109421 1.0109421 1.0315646 1.0315646 1.0315646 1.0315646 1.0420618 1.0420618 1.0540485 1.0540485 1.2286541 1.2286541 1.2286541 1.2286541 1.7122515 1.7122515 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592990 0.711544 1.00000000 :BAN00015: 15 0.599153 0.769766 1.00000000 :BAN00016: 16 0.599153 0.769766 1.00000000 :BAN00017: 17 0.775258 0.824759 1.00000000 :BAN00018: 18 0.775258 0.824759 1.00000000 :BAN00019: 19 0.826922 0.910688 0.99915174 :BAN00020: 20 0.826922 0.910688 0.99915174 :BAN00021: 21 0.834962 0.910688 0.99826515 :BAN00022: 22 0.834962 0.910688 0.99826515 :BAN00023: 23 0.900755 0.919075 0.00258312 :BAN00024: 24 0.900755 0.919075 0.00258312 :BAN00025: 25 0.915707 1.007033 0.00000000 :BAN00026: 26 0.915707 1.007033 0.00000000 :BAN00027: 27 0.921299 1.010942 0.00000000 :BAN00028: 28 0.921299 1.010942 0.00000000 :BAN00029: 29 0.943399 1.010942 0.00000000 Energy to separate low and high energystates: 0.40514 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40094 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.954730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.5525 0.6031 5.7192 0.0000 0.0000 0.0000 0.3388 0.2799 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6083 5.2950 -0.6530 0.0401 -0.1213 0.0148 -0.0868 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6100 0.2575 0.6476 0.5630 0.6470 5.7044 0.8396 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.576989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7490 3.7208 0.0771 0.0217 0.0000 0.0000 0.0000 0.0521 0.0407 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7194 -0.1300 0.1004 -0.4566 0.0266 -0.5502 0.0088 -0.6376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0296 0.6561 3.6203 0.6353 0.0505 0.7674 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.084214 :SUM : SUM OF EIGENVALUES = -0.706891799 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.097726142 Ry :2S 001: 2S -1740.493325920 Ry :2PP001: 2P* -1679.302120926 Ry :2P 001: 2P -1348.631208905 Ry :3S 001: 3S -443.062130405 Ry :3PP001: 3P* -415.376076990 Ry :3P 001: 3P -338.529711547 Ry :3DD001: 3D* -295.512763945 Ry :3D 001: 3D -280.225670863 Ry :4S 001: 4S -114.212092276 Ry :4PP001: 4P* -101.643786937 Ry :4P 001: 4P -81.282364364 Ry :4DD001: 4D* -61.525672319 Ry :4D 001: 4D -57.825218403 Ry :5S 001: 5S -24.861158984 Ry :5PP001: 5P* -19.869564111 Ry :5P 001: 5P -14.857402383 Ry :4FF001: 4F* -31.824592848 Ry :4F 001: 4F -30.833535481 Ry :5DD001: 5D* -7.584614818 Ry :5D 001: 5D -6.836345833 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790599149 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.907181 0.000000 9559261.570937 9564211.478118 :RTO002: 2 9.150009 0.000000 200.460554 209.610563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5519485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9536870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5769887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.08262 0.99919 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4940810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9436858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5622332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0107744 :DIS : CHARGE DISTANCE ( 0.0107744 for atom 2 spin 1) 0.0091529 :BIG check (qbig,qrms,qtot) 0.359D-02 0.657D-02 0.915D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73987 DISTAN 0.0053951 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0027623 :REDuction and DMIX in Broyd: 1.0819 0.2000 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.5950 Expected 0.2600 Next 0.2823 All 0.5063 :INFO : Bounds 0.325D+00 0.200D+00 0.354D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 2.748 RED 1.595 PRED 0.260 NEXT 0.282 :INFO : DMIXM and Projections 0.200D+00 0.282D+00 :DIRP : |BROYD|= 0.809D-02 |PRATT|= 0.215D-01 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.296D-01 |PRATT|= 0.325D-01 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4899566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5642689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.185653 ------- AmN.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50623E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86767E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7072232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7072232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6723183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6723183E-02 :DEN : DENSITY INTEGRALS = -22499.622555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51432 -3.51432 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92380 -3.51432 -1.40948 v5,v5c,v5x -4.92380 -3.51432 -1.40948 :VZERY:v0,v0c,v0x -0.84870 0.00000 -0.84870 v5,v5c,v5x -0.84870 0.00000 -0.84870 :VZERX:v0,v0c,v0x -0.84870 0.00000 -0.84870 v5,v5c,v5x -0.84870 0.00000 -0.84870 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6710 E(BOTTOM)= -2.924 E(TOP)= -2.418 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1250 E(BOTTOM)= -0.700 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6364255 -0.5096542 -0.5096542 -0.5096542 -0.1820979 :EIG00006: 0.6712619 0.6712619 0.6712619 0.8244400 0.9154452 :EIG00011: 0.9154452 0.9154452 1.0068092 1.0235141 1.0235141 :EIG00016: 1.0235141 1.0304482 1.0304482 1.0304482 1.2259363 :EIG00021: 1.2259363 1.7112356 2.7772403 2.7772403 2.7772403 :EIG00026: 2.8100034 2.8100034 2.8100034 3.1456788 3.1456788 :EIG00031: 3.1520035 3.2294657 3.2294657 3.2294657 3.7900400 :EIG00036: 3.7900400 3.7900400 3.8791761 3.8791761 4.3128708 :EIG00041: 4.3871482 4.3871482 4.3871482 4.4055123 4.4055123 :EIG00046: 4.4055123 4.6445735 4.6445735 4.6445735 4.9484393 :EIG00051: 4.9484393 4.9662727 4.9662727 4.9662727 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6364255 -2.6364255 -1.1517082 -1.1517082 -0.3202068 -0.3202068 -0.3202068 -0.3202068 -0.1820979 -0.1820979 0.6686077 0.6686077 0.6686077 0.6686077 0.6687208 0.6687208 0.8061219 0.8061219 0.9111957 0.9111957 0.9111957 0.9111957 0.9195199 0.9195199 1.0068092 1.0068092 1.0105378 1.0105378 1.0105378 1.0105378 1.0321006 1.0321006 1.0321006 1.0321006 1.0416446 1.0416446 1.0545892 1.0545892 1.2284131 1.2284131 1.2284131 1.2284131 1.7119559 1.7119559 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592986 0.711784 1.00000000 :BAN00015: 15 0.599158 0.769514 1.00000000 :BAN00016: 16 0.599158 0.769514 1.00000000 :BAN00017: 17 0.774880 0.825181 1.00000000 :BAN00018: 18 0.774880 0.825181 1.00000000 :BAN00019: 19 0.827396 0.911196 0.99914025 :BAN00020: 20 0.827396 0.911196 0.99914025 :BAN00021: 21 0.835450 0.911196 0.99824317 :BAN00022: 22 0.835450 0.911196 0.99824317 :BAN00023: 23 0.901125 0.919520 0.00261658 :BAN00024: 24 0.901125 0.919520 0.00261658 :BAN00025: 25 0.916130 1.006809 0.00000000 :BAN00026: 26 0.916130 1.006809 0.00000000 :BAN00027: 27 0.921745 1.010538 0.00000000 :BAN00028: 28 0.921745 1.010538 0.00000000 :BAN00029: 29 0.943839 1.010538 0.00000000 Energy to separate low and high energystates: 0.40496 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40132 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.945722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.5518 0.6023 5.7117 0.0000 0.0000 0.0000 0.3385 0.2793 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6079 5.2947 -0.6530 0.0402 -0.1212 0.0148 -0.0866 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6098 0.2572 0.6494 0.5622 0.6459 5.6969 0.8393 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.563407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7075 0.0770 0.0216 0.0000 0.0000 0.0000 0.0520 0.0407 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7191 -0.1299 0.1005 -0.4566 0.0266 -0.5502 0.0088 -0.6376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6560 3.6071 0.6353 0.0504 0.7663 0.0129 0.7701 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.061244 :SUM : SUM OF EIGENVALUES = -0.738720546 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.093618923 Ry :2S 001: 2S -1740.489404757 Ry :2PP001: 2P* -1679.298148814 Ry :2P 001: 2P -1348.627289904 Ry :3S 001: 3S -443.058748997 Ry :3PP001: 3P* -415.372637810 Ry :3P 001: 3P -338.526406475 Ry :3DD001: 3D* -295.509309319 Ry :3D 001: 3D -280.222253975 Ry :4S 001: 4S -114.209816009 Ry :4PP001: 4P* -101.641493962 Ry :4P 001: 4P -81.280260539 Ry :4DD001: 4D* -61.523531614 Ry :4D 001: 4D -57.823129229 Ry :5S 001: 5S -24.859875708 Ry :5PP001: 5P* -19.868318190 Ry :5P 001: 5P -14.856288681 Ry :4FF001: 4F* -31.822406554 Ry :4F 001: 4F -30.831375742 Ry :5DD001: 5D* -7.583613844 Ry :5D 001: 5D -6.835384904 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.789448753 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.396879 0.000000 9559259.492613 9564208.889492 :RTO002: 2 9.145478 0.000000 200.459603 209.605080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5515667 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9446780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05965 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4899566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5642689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019154 :DIS : CHARGE DISTANCE ( 0.0068360 for atom 1 spin 1) 0.0043757 :BIG check (qbig,qrms,qtot) 0.228D-02 0.355D-02 0.438D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73190 DISTAN 0.0004986 :CHARG: CLM CHARGE TOTAL 16.86017 DISTAN 0.0013347 :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.3479 Expected 0.2823 Next 0.2626 All 0.3624 :INFO : Bounds 0.400D+00 0.200D+00 0.381D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 2.846 RED 0.348 PRED 0.282 NEXT 0.263 :INFO : DMIXM and Projections 0.200D+00 0.263D+00 :DIRP : |BROYD|= 0.684D-02 |PRATT|= 0.206D-02 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.324D-01 |PRATT|= 0.120D-01 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4911030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9456049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5632921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.221155 ------- AmN.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50641E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86772E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6739474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6739474E-02 :DEN : DENSITY INTEGRALS = -22499.557107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51526 -3.51526 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92465 -3.51526 -1.40939 v5,v5c,v5x -4.92465 -3.51526 -1.40939 :VZERY:v0,v0c,v0x -0.84878 0.00000 -0.84878 v5,v5c,v5x -0.84878 0.00000 -0.84878 :VZERX:v0,v0c,v0x -0.84878 0.00000 -0.84878 v5,v5c,v5x -0.84878 0.00000 -0.84878 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6372262 -0.5101913 -0.5101913 -0.5101913 -0.1825998 :EIG00006: 0.6706226 0.6706226 0.6706226 0.8236013 0.9144191 :EIG00011: 0.9144191 0.9144191 1.0066179 1.0233976 1.0233976 :EIG00016: 1.0233976 1.0294386 1.0294386 1.0294386 1.2257216 :EIG00021: 1.2257216 1.7110895 2.7769874 2.7769874 2.7769874 :EIG00026: 2.8097266 2.8097266 2.8097266 3.1455763 3.1455763 :EIG00031: 3.1519546 3.2289693 3.2289693 3.2289693 3.7897639 :EIG00036: 3.7897639 3.7897639 3.8787869 3.8787869 4.3124936 :EIG00041: 4.3870142 4.3870142 4.3870142 4.4053938 4.4053938 :EIG00046: 4.4053938 4.6444472 4.6444472 4.6444472 4.9485314 :EIG00051: 4.9485314 4.9662243 4.9662243 4.9662243 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6372262 -2.6372262 -1.1523797 -1.1523797 -0.3207033 -0.3207033 -0.3207033 -0.3207033 -0.1825998 -0.1825998 0.6679420 0.6679420 0.6679420 0.6679420 0.6681120 0.6681120 0.8052312 0.8052312 0.9101830 0.9101830 0.9101830 0.9101830 0.9185425 0.9185425 1.0066179 1.0066179 1.0104142 1.0104142 1.0104142 1.0104142 1.0310958 1.0310958 1.0310958 1.0310958 1.0415347 1.0415347 1.0535753 1.0535753 1.2282016 1.2282016 1.2282016 1.2282016 1.7118080 1.7118080 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592567 0.711080 1.00000000 :BAN00015: 15 0.598732 0.769274 1.00000000 :BAN00016: 16 0.598732 0.769274 1.00000000 :BAN00017: 17 0.774749 0.824230 1.00000000 :BAN00018: 18 0.774749 0.824230 1.00000000 :BAN00019: 19 0.826411 0.910183 0.99914203 :BAN00020: 20 0.826411 0.910183 0.99914203 :BAN00021: 21 0.834458 0.910183 0.99822821 :BAN00022: 22 0.834458 0.910183 0.99822821 :BAN00023: 23 0.900177 0.918543 0.00262977 :BAN00024: 24 0.900177 0.918543 0.00262977 :BAN00025: 25 0.915204 1.006618 0.00000000 :BAN00026: 26 0.915204 1.006618 0.00000000 :BAN00027: 27 0.920790 1.010414 0.00000000 :BAN00028: 28 0.920790 1.010414 0.00000000 :BAN00029: 29 0.942851 1.010414 0.00000000 Energy to separate low and high energystates: 0.40470 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40037 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.944926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5517 0.6010 5.7124 0.0000 0.0000 0.0000 0.3381 0.2784 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6088 5.2950 -0.6535 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6131 0.2566 0.6496 0.5609 0.6452 5.6976 0.8383 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.563156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7074 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4571 0.0266 -0.5507 0.0088 -0.6382 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6544 3.6070 0.6348 0.0502 0.7668 0.0129 0.7692 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.056403 :SUM : SUM OF EIGENVALUES = -0.775243781 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092571111 Ry :2S 001: 2S -1740.488633951 Ry :2PP001: 2P* -1679.297302920 Ry :2P 001: 2P -1348.626521425 Ry :3S 001: 3S -443.058636901 Ry :3PP001: 3P* -415.372462128 Ry :3P 001: 3P -338.526369433 Ry :3DD001: 3D* -295.509116264 Ry :3D 001: 3D -280.222102437 Ry :4S 001: 4S -114.210722426 Ry :4PP001: 4P* -101.642383738 Ry :4P 001: 4P -81.281312714 Ry :4DD001: 4D* -61.524548995 Ry :4D 001: 4D -57.824190391 Ry :5S 001: 5S -24.861440239 Ry :5PP001: 5P* -19.869876552 Ry :5P 001: 5P -14.857825824 Ry :4FF001: 4F* -31.823391838 Ry :4F 001: 4F -30.832383315 Ry :5DD001: 5D* -7.585083071 Ry :5D 001: 5D -6.836830720 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790828673 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.883497 0.000000 9559257.866845 9564207.750342 :RTO002: 2 9.148430 0.000000 200.459433 209.607863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5477742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9438828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5631564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05481 0.99946 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4911030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9456049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5632921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006339 :DIS : CHARGE DISTANCE ( 0.0015863 for atom 1 spin 1) 0.0011101 :BIG check (qbig,qrms,qtot) 0.529D-03 0.854D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73234 DISTAN 0.0007120 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0003460 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.261D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.0263 Expected 0.2626 Next 0.3942 All 0.3414 :INFO : Bounds 0.400D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.614 RED 1.026 PRED 0.263 NEXT 0.394 :INFO : DMIXM and Projections 0.200D+00 0.394D+00 :DIRP : |BROYD|= 0.142D-02 |PRATT|= 0.270D-02 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.700D-02 |PRATT|= 0.408D-02 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4902379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5638121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.243338 ------- AmN.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50628E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86766E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6749598E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6749598E-02 :DEN : DENSITY INTEGRALS = -22499.596481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51446 -3.51446 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92385 -3.51446 -1.40939 v5,v5c,v5x -4.92385 -3.51446 -1.40939 :VZERY:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 :VZERX:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6371118 -0.5101454 -0.5101454 -0.5101454 -0.1824551 :EIG00006: 0.6707675 0.6707675 0.6707675 0.8237017 0.9145994 :EIG00011: 0.9145994 0.9145994 1.0066362 1.0233364 1.0233364 :EIG00016: 1.0233364 1.0296602 1.0296602 1.0296602 1.2257034 :EIG00021: 1.2257034 1.7110658 2.7769981 2.7769981 2.7769981 :EIG00026: 2.8097071 2.8097071 2.8097071 3.1455233 3.1455233 :EIG00031: 3.1519416 3.2290601 3.2290601 3.2290601 3.7897454 :EIG00036: 3.7897454 3.7897454 3.8788502 3.8788502 4.3125157 :EIG00041: 4.3869854 4.3869854 4.3869854 4.4053386 4.4053386 :EIG00046: 4.4053386 4.6443910 4.6443910 4.6443910 4.9484367 :EIG00051: 4.9484367 4.9661794 4.9661794 4.9661794 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6371118 -2.6371118 -1.1522997 -1.1522997 -0.3206674 -0.3206674 -0.3206673 -0.3206673 -0.1824551 -0.1824551 0.6680873 0.6680873 0.6680873 0.6680873 0.6682573 0.6682573 0.8053498 0.8053498 0.9103691 0.9103691 0.9103691 0.9103691 0.9187056 0.9187056 1.0066362 1.0066362 1.0103546 1.0103546 1.0103546 1.0103546 1.0313126 1.0313126 1.0313126 1.0313126 1.0414723 1.0414723 1.0537900 1.0537900 1.2281825 1.2281825 1.2281825 1.2281825 1.7117846 1.7117846 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592667 0.711232 1.00000000 :BAN00015: 15 0.598836 0.769201 1.00000000 :BAN00016: 16 0.598836 0.769201 1.00000000 :BAN00017: 17 0.774699 0.824387 1.00000000 :BAN00018: 18 0.774699 0.824387 1.00000000 :BAN00019: 19 0.826580 0.910369 0.99913925 :BAN00020: 20 0.826580 0.910369 0.99913925 :BAN00021: 21 0.834630 0.910369 0.99822450 :BAN00022: 22 0.834630 0.910369 0.99822450 :BAN00023: 23 0.900328 0.918706 0.00263625 :BAN00024: 24 0.900328 0.918706 0.00263625 :BAN00025: 25 0.915359 1.006636 0.00000000 :BAN00026: 26 0.915359 1.006636 0.00000000 :BAN00027: 27 0.920951 1.010355 0.00000000 :BAN00028: 28 0.920951 1.010355 0.00000000 :BAN00029: 29 0.943014 1.010355 0.00000000 Energy to separate low and high energystates: 0.40473 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40052 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.944712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5513 0.6009 5.7127 0.0000 0.0000 0.0000 0.3383 0.2780 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6086 5.2950 -0.6534 0.0401 -0.1216 0.0148 -0.0870 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6119 0.2563 0.6512 0.5607 0.6452 5.6979 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.560165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7045 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1302 0.1004 -0.4571 0.0266 -0.5507 0.0088 -0.6381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6540 3.6041 0.6350 0.0501 0.7667 0.0129 0.7697 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.052904 :SUM : SUM OF EIGENVALUES = -0.775835993 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092086019 Ry :2S 001: 2S -1740.488129208 Ry :2PP001: 2P* -1679.296802580 Ry :2P 001: 2P -1348.626016609 Ry :3S 001: 3S -443.058116599 Ry :3PP001: 3P* -415.371942380 Ry :3P 001: 3P -338.525850184 Ry :3DD001: 3D* -295.508596407 Ry :3D 001: 3D -280.221582326 Ry :4S 001: 4S -114.210235750 Ry :4PP001: 4P* -101.641896835 Ry :4P 001: 4P -81.280835893 Ry :4DD001: 4D* -61.524071041 Ry :4D 001: 4D -57.823715360 Ry :5S 001: 5S -24.861052685 Ry :5PP001: 5P* -19.869498043 Ry :5P 001: 5P -14.857478416 Ry :4FF001: 4F* -31.822910602 Ry :4F 001: 4F -30.831903541 Ry :5DD001: 5D* -7.584766923 Ry :5D 001: 5D -6.836525456 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790195057 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.776239 0.000000 9559257.740396 9564207.516635 :RTO002: 2 9.147188 0.000000 200.458950 209.606138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5474804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9436689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5601649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05131 0.99950 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4902379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5638121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027559 :DIS : CHARGE DISTANCE ( 0.0027559 for atom 2 spin 1) 0.0023591 :BIG check (qbig,qrms,qtot) 0.919D-03 0.169D-02 0.236D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73143 DISTAN 0.0014506 :CHARG: CLM CHARGE TOTAL 16.86014 DISTAN 0.0006482 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.9572 Expected 0.3942 Next 0.1711 All 1.9404 :INFO : Bounds 0.103D+00 0.200D+00 0.585D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.407 RED 1.957 PRED 0.394 NEXT 0.171 :INFO : DMIXM and Projections 0.103D+00 0.171D+00 :DIRP : |BROYD|= 0.969D-03 |PRATT|= 0.261D-02 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.394D-02 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4904311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.246320 ------- AmN.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50632E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86769E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6750257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6750257E-02 :DEN : DENSITY INTEGRALS = -22499.591361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51472 -3.51472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92412 -3.51472 -1.40940 v5,v5c,v5x -4.92412 -3.51472 -1.40940 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6371139 -0.5101374 -0.5101374 -0.5101374 -0.1824442 :EIG00006: 0.6707734 0.6707734 0.6707734 0.8237024 0.9145921 :EIG00011: 0.9145921 0.9145921 1.0066629 1.0233646 1.0233646 :EIG00016: 1.0233646 1.0296519 1.0296519 1.0296519 1.2257245 :EIG00021: 1.2257245 1.7110982 2.7770269 2.7770269 2.7770269 :EIG00026: 2.8097294 2.8097294 2.8097294 3.1455519 3.1455519 :EIG00031: 3.1519742 3.2290778 3.2290778 3.2290778 3.7897721 :EIG00036: 3.7897721 3.7897721 3.8788667 3.8788667 4.3125356 :EIG00041: 4.3870159 4.3870159 4.3870159 4.4053651 4.4053651 :EIG00046: 4.4053651 4.6444208 4.6444208 4.6444208 4.9484749 :EIG00051: 4.9484749 4.9662120 4.9662120 4.9662120 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6371139 -2.6371139 -1.1522970 -1.1522970 -0.3206577 -0.3206577 -0.3206577 -0.3206577 -0.1824442 -0.1824442 0.6680922 0.6680922 0.6680922 0.6680922 0.6682643 0.6682643 0.8053485 0.8053485 0.9103623 0.9103623 0.9103623 0.9103623 0.9187003 0.9187003 1.0066629 1.0066629 1.0103825 1.0103825 1.0103825 1.0103825 1.0313046 1.0313046 1.0313046 1.0313046 1.0415008 1.0415008 1.0537813 1.0537813 1.2282037 1.2282037 1.2282037 1.2282037 1.7118170 1.7118170 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592682 0.711236 1.00000000 :BAN00015: 15 0.598850 0.769234 1.00000000 :BAN00016: 16 0.598850 0.769234 1.00000000 :BAN00017: 17 0.774727 0.824382 1.00000000 :BAN00018: 18 0.774727 0.824382 1.00000000 :BAN00019: 19 0.826573 0.910362 0.99913935 :BAN00020: 20 0.826573 0.910362 0.99913935 :BAN00021: 21 0.834622 0.910362 0.99822404 :BAN00022: 22 0.834622 0.910362 0.99822404 :BAN00023: 23 0.900324 0.918700 0.00263661 :BAN00024: 24 0.900324 0.918700 0.00263661 :BAN00025: 25 0.915354 1.006663 0.00000000 :BAN00026: 26 0.915354 1.006663 0.00000000 :BAN00027: 27 0.920944 1.010382 0.00000000 :BAN00028: 28 0.920944 1.010382 0.00000000 :BAN00029: 29 0.943007 1.010382 0.00000000 Energy to separate low and high energystates: 0.40475 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40052 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.946988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.5514 0.6012 5.7146 0.0000 0.0000 0.0000 0.3385 0.2781 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6086 5.2950 -0.6534 0.0401 -0.1215 0.0148 -0.0870 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6118 0.2564 0.6509 0.5610 0.6451 5.6997 0.8384 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.563643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7079 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1302 0.1004 -0.4571 0.0266 -0.5507 0.0088 -0.6381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0296 0.6542 3.6075 0.6351 0.0502 0.7661 0.0129 0.7698 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.059140 :SUM : SUM OF EIGENVALUES = -0.765096110 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092232987 Ry :2S 001: 2S -1740.488261945 Ry :2PP001: 2P* -1679.296938814 Ry :2P 001: 2P -1348.626149216 Ry :3S 001: 3S -443.058219701 Ry :3PP001: 3P* -415.372048506 Ry :3P 001: 3P -338.525949636 Ry :3DD001: 3D* -295.508703190 Ry :3D 001: 3D -280.221687181 Ry :4S 001: 4S -114.210290364 Ry :4PP001: 4P* -101.641952241 Ry :4P 001: 4P -81.280884181 Ry :4DD001: 4D* -61.524120893 Ry :4D 001: 4D -57.823763317 Ry :5S 001: 5S -24.861079120 Ry :5PP001: 5P* -19.869524122 Ry :5P 001: 5P -14.857502884 Ry :4FF001: 4F* -31.822962091 Ry :4F 001: 4F -30.831954025 Ry :5DD001: 5D* -7.584789576 Ry :5D 001: 5D -6.836547408 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790179087 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.821653 0.000000 9559257.821167 9564207.642821 :RTO002: 2 9.147608 0.000000 200.458867 209.606475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5479622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05755 0.99944 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4904311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001549 :DIS : CHARGE DISTANCE ( 0.0005770 for atom 1 spin 1) 0.0003659 :BIG check (qbig,qrms,qtot) 0.192D-03 0.299D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73222 DISTAN 0.0001322 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0001172 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.233D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.1432 Expected 0.1711 Next 0.7307 All 0.1497 :INFO : Bounds 0.200D+00 0.200D+00 0.137D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 2.327 RED 0.143 PRED 0.171 NEXT 0.731 :INFO : DMIXM and Projections 0.137D+00 0.731D+00 :DIRP : |BROYD|= 0.754D-03 |PRATT|= 0.305D-03 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.772D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4902319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5637854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.235701 ------- AmN.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50631E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86768E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753793E-02 :DEN : DENSITY INTEGRALS = -22499.600226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51457 -3.51457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92398 -3.51457 -1.40941 v5,v5c,v5x -4.92398 -3.51457 -1.40941 :VZERY:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 :VZERX:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1250 E(BOTTOM)= -0.700 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6370665 -0.5101110 -0.5101110 -0.5101110 -0.1824086 :EIG00006: 0.6708152 0.6708152 0.6708152 0.8237478 0.9146601 :EIG00011: 0.9146601 0.9146601 1.0066773 1.0233582 1.0233582 :EIG00016: 1.0233582 1.0297218 1.0297218 1.0297218 1.2257288 :EIG00021: 1.2257288 1.7111151 2.7770414 2.7770414 2.7770414 :EIG00026: 2.8097333 2.8097333 2.8097333 3.1455487 3.1455487 :EIG00031: 3.1519883 3.2291078 3.2291078 3.2291078 3.7897761 :EIG00036: 3.7897761 3.7897761 3.8788898 3.8788898 4.3125355 :EIG00041: 4.3870229 4.3870229 4.3870229 4.4053582 4.4053582 :EIG00046: 4.4053582 4.6444131 4.6444131 4.6444131 4.9484627 :EIG00051: 4.9484627 4.9662113 4.9662113 4.9662113 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6370665 -2.6370665 -1.1522600 -1.1522600 -0.3206345 -0.3206345 -0.3206345 -0.3206345 -0.1824086 -0.1824086 0.6681355 0.6681355 0.6681355 0.6681355 0.6683046 0.6683046 0.8053991 0.8053991 0.9104300 0.9104300 0.9104300 0.9104300 0.9187633 0.9187633 1.0066773 1.0066773 1.0103766 1.0103766 1.0103766 1.0103766 1.0313739 1.0313739 1.0313739 1.0313739 1.0414940 1.0414940 1.0538507 1.0538507 1.2282078 1.2282078 1.2282078 1.2282078 1.7118340 1.7118340 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592708 0.711282 1.00000000 :BAN00015: 15 0.598877 0.769228 1.00000000 :BAN00016: 16 0.598877 0.769228 1.00000000 :BAN00017: 17 0.774728 0.824443 1.00000000 :BAN00018: 18 0.774728 0.824443 1.00000000 :BAN00019: 19 0.826637 0.910430 0.99913854 :BAN00020: 20 0.826637 0.910430 0.99913854 :BAN00021: 21 0.834687 0.910430 0.99822264 :BAN00022: 22 0.834687 0.910430 0.99822264 :BAN00023: 23 0.900382 0.918763 0.00263881 :BAN00024: 24 0.900382 0.918763 0.00263881 :BAN00025: 25 0.915414 1.006677 0.00000000 :BAN00026: 26 0.915414 1.006677 0.00000000 :BAN00027: 27 0.921006 1.010377 0.00000000 :BAN00028: 28 0.921006 1.010377 0.00000000 :BAN00029: 29 0.943069 1.010377 0.00000000 Energy to separate low and high energystates: 0.40477 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40058 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.943194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5512 0.6001 5.7120 0.0000 0.0000 0.0000 0.3383 0.2772 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6086 5.2950 -0.6534 0.0401 -0.1215 0.0148 -0.0869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6111 0.2563 0.6511 0.5600 0.6456 5.6972 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.558865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7034 0.0766 0.0216 0.0000 0.0000 0.0000 0.0520 0.0403 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1302 0.1004 -0.4570 0.0266 -0.5507 0.0088 -0.6381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6542 3.6030 0.6350 0.0500 0.7677 0.0129 0.7699 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.048779 :SUM : SUM OF EIGENVALUES = -0.781373649 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092232406 Ry :2S 001: 2S -1740.488232955 Ry :2PP001: 2P* -1679.296916691 Ry :2P 001: 2P -1348.626120059 Ry :3S 001: 3S -443.058144543 Ry :3PP001: 3P* -415.371977492 Ry :3P 001: 3P -338.525870346 Ry :3DD001: 3D* -295.508632922 Ry :3D 001: 3D -280.221614306 Ry :4S 001: 4S -114.210167163 Ry :4PP001: 4P* -101.641829946 Ry :4P 001: 4P -81.280756152 Ry :4DD001: 4D* -61.523994354 Ry :4D 001: 4D -57.823635280 Ry :5S 001: 5S -24.860948890 Ry :5PP001: 5P* -19.869396536 Ry :5P 001: 5P -14.857384055 Ry :4FF001: 4F* -31.822835955 Ry :4F 001: 4F -30.831827101 Ry :5DD001: 5D* -7.584680494 Ry :5D 001: 5D -6.836441666 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790008567 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.721086 0.000000 9559257.885784 9564207.606870 :RTO002: 2 9.146848 0.000000 200.458679 209.605528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5461726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9421509 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5588654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.04719 0.99954 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4902319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5637854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036827 :DIS : CHARGE DISTANCE ( 0.0036827 for atom 2 spin 1) 0.0032468 :BIG check (qbig,qrms,qtot) 0.123D-02 0.232D-02 0.325D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73212 DISTAN 0.0022487 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0008951 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.215D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 13.1880 Expected 0.7307 Next 0.0419 All 9.4865 :INFO : Bounds 0.684D-01 0.200D+00 0.239D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 2.154 RED 13.188 PRED 0.731 NEXT 0.042 :INFO : DMIXM and Projections 0.684D-01 0.419D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.240D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.362D-02 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4905777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.252844 ------- AmN.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50640E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86777E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7064568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753447E-02 :DEN : DENSITY INTEGRALS = -22499.592712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51508 -3.51508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92456 -3.51508 -1.40948 v5,v5c,v5x -4.92456 -3.51508 -1.40948 :VZERY:v0,v0c,v0x -0.84876 0.00000 -0.84876 v5,v5c,v5x -0.84876 0.00000 -0.84876 :VZERX:v0,v0c,v0x -0.84876 0.00000 -0.84876 v5,v5c,v5x -0.84876 0.00000 -0.84876 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1250 E(BOTTOM)= -0.700 E(TOP)= 0.450 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6370730 -0.5100930 -0.5100930 -0.5100930 -0.1823657 :EIG00006: 0.6708405 0.6708405 0.6708405 0.8237467 0.9146361 :EIG00011: 0.9146361 0.9146361 1.0067416 1.0234222 1.0234222 :EIG00016: 1.0234222 1.0297092 1.0297092 1.0297092 1.2257801 :EIG00021: 1.2257801 1.7111843 2.7771091 2.7771091 2.7771091 :EIG00026: 2.8097885 2.8097885 2.8097885 3.1456147 3.1456147 :EIG00031: 3.1520623 3.2291541 3.2291541 3.2291541 3.7898397 :EIG00036: 3.7898397 3.7898397 3.8789392 3.8789392 4.3125873 :EIG00041: 4.3870940 4.3870940 4.3870940 4.4054211 4.4054211 :EIG00046: 4.4054211 4.6444855 4.6444855 4.6444855 4.9485479 :EIG00051: 4.9485479 4.9662888 4.9662888 4.9662888 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6370730 -2.6370730 -1.1522547 -1.1522547 -0.3206123 -0.3206123 -0.3206123 -0.3206123 -0.1823657 -0.1823657 0.6681573 0.6681573 0.6681573 0.6681573 0.6683339 0.6683339 0.8053925 0.8053925 0.9104092 0.9104092 0.9104092 0.9104092 0.9187446 0.9187446 1.0067416 1.0067416 1.0104398 1.0104398 1.0104398 1.0104398 1.0313608 1.0313608 1.0313608 1.0313608 1.0415588 1.0415588 1.0538360 1.0538360 1.2282595 1.2282595 1.2282595 1.2282595 1.7119030 1.7119030 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592755 0.711299 1.00000000 :BAN00015: 15 0.598924 0.769301 1.00000000 :BAN00016: 16 0.598924 0.769301 1.00000000 :BAN00017: 17 0.774792 0.824427 1.00000000 :BAN00018: 18 0.774792 0.824427 1.00000000 :BAN00019: 19 0.826618 0.910409 0.99913899 :BAN00020: 20 0.826618 0.910409 0.99913899 :BAN00021: 21 0.834667 0.910409 0.99822259 :BAN00022: 22 0.834667 0.910409 0.99822259 :BAN00023: 23 0.900369 0.918745 0.00263842 :BAN00024: 24 0.900369 0.918745 0.00263842 :BAN00025: 25 0.915400 1.006742 0.00000000 :BAN00026: 26 0.915400 1.006742 0.00000000 :BAN00027: 27 0.920989 1.010440 0.00000000 :BAN00028: 28 0.920989 1.010440 0.00000000 :BAN00029: 29 0.943050 1.010440 0.00000000 Energy to separate low and high energystates: 0.40483 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40057 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.942534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5512 0.5994 5.7121 0.0000 0.0000 0.0000 0.3383 0.2765 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6086 5.2950 -0.6534 0.0401 -0.1215 0.0148 -0.0869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6099 0.2562 0.6510 0.5593 0.6458 5.6973 0.8383 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.558246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7029 0.0765 0.0216 0.0000 0.0000 0.0000 0.0520 0.0401 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1302 0.1004 -0.4570 0.0266 -0.5506 0.0088 -0.6381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6543 3.6025 0.6350 0.0499 0.7677 0.0129 0.7700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.046115 :SUM : SUM OF EIGENVALUES = -0.785141488 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092365145 Ry :2S 001: 2S -1740.488362823 Ry :2PP001: 2P* -1679.297047274 Ry :2P 001: 2P -1348.626249903 Ry :3S 001: 3S -443.058266415 Ry :3PP001: 3P* -415.372100330 Ry :3P 001: 3P -338.525990854 Ry :3DD001: 3D* -295.508755953 Ry :3D 001: 3D -280.221736721 Ry :4S 001: 4S -114.210268513 Ry :4PP001: 4P* -101.641931589 Ry :4P 001: 4P -81.280854148 Ry :4DD001: 4D* -61.524092978 Ry :4D 001: 4D -57.823732892 Ry :5S 001: 5S -24.861026134 Ry :5PP001: 5P* -19.869472092 Ry :5P 001: 5P -14.857453557 Ry :4FF001: 4F* -31.822935473 Ry :4F 001: 4F -30.831926089 Ry :5DD001: 5D* -7.584743127 Ry :5D 001: 5D -6.836501857 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790015490 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.763930 0.000000 9559257.934167 9564207.698098 :RTO002: 2 9.147043 0.000000 200.458672 209.605715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5447877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9414913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5582458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.04452 0.99956 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4905777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040134 :DIS : CHARGE DISTANCE ( 0.0040134 for atom 2 spin 1) 0.0035123 :BIG check (qbig,qrms,qtot) 0.134D-02 0.251D-02 0.351D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73365 DISTAN 0.0027117 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0009451 :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.201D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.1333 Expected 0.0419 Next 0.0533 All 1.1194 :INFO : Bounds 0.611D-01 0.200D+00 0.188D+01 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 2.013 RED 1.133 PRED 0.042 NEXT 0.053 :INFO : DMIXM and Projections 0.611D-01 0.533D-01 :DIRP : |BROYD|= 0.237D-02 |PRATT|= 0.242D-02 ANGLE= 167.6 DEGREES :DIRB : |BROYD|= 0.356D-02 |PRATT|= 0.352D-02 ANGLE= 114.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4904133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.256978 ------- AmN.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50626E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86758E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752919E-02 :DEN : DENSITY INTEGRALS = -22499.578318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51440 -3.51440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92368 -3.51440 -1.40928 v5,v5c,v5x -4.92368 -3.51440 -1.40928 :VZERY:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 :VZERX:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6372102 -0.5102282 -0.5102282 -0.5102282 -0.1825483 :EIG00006: 0.6706706 0.6706706 0.6706706 0.8236112 0.9144950 :EIG00011: 0.9144950 0.9144950 1.0065794 1.0232832 1.0232832 :EIG00016: 1.0232832 1.0295418 1.0295418 1.0295418 1.2256364 :EIG00021: 1.2256364 1.7110211 2.7769331 2.7769331 2.7769331 :EIG00026: 2.8096382 2.8096382 2.8096382 3.1454663 3.1454663 :EIG00031: 3.1518984 3.2289725 3.2289725 3.2289725 3.7896709 :EIG00036: 3.7896709 3.7896709 3.8787592 3.8787592 4.3124373 :EIG00041: 4.3869271 4.3869271 4.3869271 4.4052791 4.4052791 :EIG00046: 4.4052791 4.6443279 4.6443279 4.6443279 4.9484006 :EIG00051: 4.9484006 4.9661264 4.9661264 4.9661264 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6372102 -2.6372102 -1.1523908 -1.1523908 -0.3207479 -0.3207479 -0.3207478 -0.3207478 -0.1825483 -0.1825483 0.6679896 0.6679896 0.6679896 0.6679896 0.6681610 0.6681610 0.8052558 0.8052558 0.9102634 0.9102634 0.9102634 0.9102634 0.9186045 0.9186045 1.0065794 1.0065794 1.0103008 1.0103008 1.0103008 1.0103008 1.0311959 1.0311959 1.0311959 1.0311959 1.0414195 1.0414195 1.0536723 1.0536723 1.2281158 1.2281158 1.2281158 1.2281158 1.7117399 1.7117399 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592582 0.711134 1.00000000 :BAN00015: 15 0.598751 0.769156 1.00000000 :BAN00016: 16 0.598751 0.769156 1.00000000 :BAN00017: 17 0.774648 0.824283 1.00000000 :BAN00018: 18 0.774648 0.824283 1.00000000 :BAN00019: 19 0.826473 0.910263 0.99913964 :BAN00020: 20 0.826473 0.910263 0.99913964 :BAN00021: 21 0.834520 0.910263 0.99822442 :BAN00022: 22 0.834520 0.910263 0.99822442 :BAN00023: 23 0.900228 0.918604 0.00263594 :BAN00024: 24 0.900228 0.918604 0.00263594 :BAN00025: 25 0.915253 1.006579 0.00000000 :BAN00026: 26 0.915253 1.006579 0.00000000 :BAN00027: 27 0.920843 1.010301 0.00000000 :BAN00028: 28 0.920843 1.010301 0.00000000 :BAN00029: 29 0.942908 1.010301 0.00000000 Energy to separate low and high energystates: 0.40466 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40042 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.944464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5516 0.6011 5.7119 0.0000 0.0000 0.0000 0.3383 0.2782 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6087 5.2950 -0.6535 0.0401 -0.1216 0.0148 -0.0871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6138 0.2566 0.6488 0.5610 0.6448 5.6971 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.560968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7053 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1303 0.1004 -0.4572 0.0266 -0.5508 0.0088 -0.6382 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6546 3.6049 0.6347 0.0502 0.7659 0.0129 0.7692 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.053949 :SUM : SUM OF EIGENVALUES = -0.779385630 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092501149 Ry :2S 001: 2S -1740.488499308 Ry :2PP001: 2P* -1679.297183273 Ry :2P 001: 2P -1348.626386314 Ry :3S 001: 3S -443.058403840 Ry :3PP001: 3P* -415.372238002 Ry :3P 001: 3P -338.526127627 Ry :3DD001: 3D* -295.508893577 Ry :3D 001: 3D -280.221874224 Ry :4S 001: 4S -114.210398253 Ry :4PP001: 4P* -101.642061464 Ry :4P 001: 4P -81.280984092 Ry :4DD001: 4D* -61.524223215 Ry :4D 001: 4D -57.823863273 Ry :5S 001: 5S -24.861170224 Ry :5PP001: 5P* -19.869616984 Ry :5P 001: 5P -14.857600874 Ry :4FF001: 4F* -31.823066781 Ry :4F 001: 4F -30.832057400 Ry :5DD001: 5D* -7.584890689 Ry :5D 001: 5D -6.836649465 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790191203 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.776868 0.000000 9559257.922788 9564207.699656 :RTO002: 2 9.147230 0.000000 200.458564 209.605794 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5479696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9434212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5609682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05236 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4904133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019725 :DIS : CHARGE DISTANCE ( 0.0020142 for atom 1 spin 1) 0.0019934 :BIG check (qbig,qrms,qtot) 0.671D-03 0.141D-02 0.199D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73066 DISTAN 0.0012520 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0005592 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.188D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.5307 Expected 0.0533 Next 0.0343 All 0.5384 :INFO : Bounds 0.114D+00 0.200D+00 0.291D+01 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 1.884 RED 0.531 PRED 0.053 NEXT 0.034 :INFO : DMIXM and Projections 0.114D+00 0.343D-01 :DIRP : |BROYD|= 0.677D-03 |PRATT|= 0.194D-02 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.438D-02 |PRATT|= 0.341D-02 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.247838 ------- AmN.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50627E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86754E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6751906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6751906E-02 :DEN : DENSITY INTEGRALS = -22499.546229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51452 -3.51452 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92370 -3.51452 -1.40918 v5,v5c,v5x -4.92370 -3.51452 -1.40918 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373965 -0.5103624 -0.5103624 -0.5103624 -0.1826677 :EIG00006: 0.6705239 0.6705239 0.6705239 0.8234307 0.9142661 :EIG00011: 0.9142661 0.9142661 1.0065111 1.0232353 1.0232353 :EIG00016: 1.0232353 1.0293172 1.0293172 1.0293172 1.2255625 :EIG00021: 1.2255625 1.7109492 2.7768519 2.7768519 2.7768519 :EIG00026: 2.8095615 2.8095615 2.8095615 3.1454128 3.1454128 :EIG00031: 3.1518410 3.2288484 3.2288484 3.2288484 3.7895891 :EIG00036: 3.7895891 3.7895891 3.8786463 3.8786463 4.3123454 :EIG00041: 4.3868616 4.3868616 4.3868616 4.4052291 4.4052291 :EIG00046: 4.4052291 4.6442782 4.6442782 4.6442782 4.9483841 :EIG00051: 4.9483841 4.9660813 4.9660813 4.9660813 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373965 -2.6373965 -1.1525518 -1.1525518 -0.3208740 -0.3208740 -0.3208740 -0.3208740 -0.1826677 -0.1826677 0.6678373 0.6678373 0.6678373 0.6678373 0.6680208 0.6680208 0.8050633 0.8050633 0.9100377 0.9100377 0.9100377 0.9100377 0.9183868 0.9183868 1.0065111 1.0065111 1.0102514 1.0102514 1.0102514 1.0102514 1.0309722 1.0309722 1.0309722 1.0309722 1.0413729 1.0413729 1.0534462 1.0534462 1.2280426 1.2280426 1.2280426 1.2280426 1.7116677 1.7116677 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592479 0.710975 1.00000000 :BAN00015: 15 0.598646 0.769120 1.00000000 :BAN00016: 16 0.598646 0.769120 1.00000000 :BAN00017: 17 0.774593 0.824068 1.00000000 :BAN00018: 18 0.774593 0.824068 1.00000000 :BAN00019: 19 0.826250 0.910038 0.99914101 :BAN00020: 20 0.826250 0.910038 0.99914101 :BAN00021: 21 0.834294 0.910038 0.99822567 :BAN00022: 22 0.834294 0.910038 0.99822567 :BAN00023: 23 0.900022 0.918387 0.00263332 :BAN00024: 24 0.900022 0.918387 0.00263332 :BAN00025: 25 0.915040 1.006511 0.00000000 :BAN00026: 26 0.915040 1.006511 0.00000000 :BAN00027: 27 0.920626 1.010251 0.00000000 :BAN00028: 28 0.920626 1.010251 0.00000000 :BAN00029: 29 0.942690 1.010251 0.00000000 Energy to separate low and high energystates: 0.40458 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40022 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.948335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5520 0.6020 5.7145 0.0000 0.0000 0.0000 0.3385 0.2790 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2951 -0.6537 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6127 0.2569 0.6491 0.5619 0.6448 5.6997 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.566601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7107 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0406 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1305 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6544 3.6103 0.6349 0.0503 0.7650 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.064989 :SUM : SUM OF EIGENVALUES = -0.766804247 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092867114 Ry :2S 001: 2S -1740.488873108 Ry :2PP001: 2P* -1679.297554724 Ry :2P 001: 2P -1348.626760067 Ry :3S 001: 3S -443.058787561 Ry :3PP001: 3P* -415.372621515 Ry :3P 001: 3P -338.526510617 Ry :3DD001: 3D* -295.509276923 Ry :3D 001: 3D -280.222257737 Ry :4S 001: 4S -114.210766937 Ry :4PP001: 4P* -101.642430282 Ry :4P 001: 4P -81.281350374 Ry :4DD001: 4D* -61.524589953 Ry :4D 001: 4D -57.824229374 Ry :5S 001: 5S -24.861519551 Ry :5PP001: 5P* -19.869963140 Ry :5P 001: 5P -14.857935516 Ry :4FF001: 4F* -31.823435544 Ry :4F 001: 4F -30.832425758 Ry :5DD001: 5D* -7.585209617 Ry :5D 001: 5D -6.836962831 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790413584 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.959233 0.000000 9559257.957006 9564207.916239 :RTO002: 2 9.148045 0.000000 200.458504 209.606549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5495063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9472921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5666011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06340 0.99938 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4907949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024569 :DIS : CHARGE DISTANCE ( 0.0024569 for atom 2 spin 1) 0.0018081 :BIG check (qbig,qrms,qtot) 0.819D-03 0.136D-02 0.181D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73004 DISTAN 0.0010407 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0005380 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.179D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.8990 Expected 0.0343 Next 0.0458 All 0.9245 :INFO : Bounds 0.123D+00 0.200D+00 0.218D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 1.789 RED 0.899 PRED 0.034 NEXT 0.046 :INFO : DMIXM and Projections 0.123D+00 0.458D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.166D-02 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.248D-02 |PRATT|= 0.336D-02 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4905194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.231880 ------- AmN.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50625E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86756E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753272E-02 :DEN : DENSITY INTEGRALS = -22499.562209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51436 -3.51436 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92358 -3.51436 -1.40922 v5,v5c,v5x -4.92358 -3.51436 -1.40922 :VZERY:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 :VZERX:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373143 -0.5103081 -0.5103081 -0.5103081 -0.1825875 :EIG00006: 0.6706087 0.6706087 0.6706087 0.8235093 0.9143723 :EIG00011: 0.9143723 0.9143723 1.0065448 1.0232451 1.0232451 :EIG00016: 1.0232451 1.0294364 1.0294364 1.0294364 1.2255885 :EIG00021: 1.2255885 1.7109714 2.7768883 2.7768883 2.7768883 :EIG00026: 2.8095901 2.8095901 2.8095901 3.1454261 3.1454261 :EIG00031: 3.1518622 3.2289149 3.2289149 3.2289149 3.7896198 :EIG00036: 3.7896198 3.7896198 3.8787043 3.8787043 4.3123887 :EIG00041: 4.3868839 4.3868839 4.3868839 4.4052414 4.4052414 :EIG00046: 4.4052414 4.6442925 4.6442925 4.6442925 4.9483778 :EIG00051: 4.9483778 4.9660951 4.9660951 4.9660951 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373143 -2.6373143 -1.1524834 -1.1524834 -0.3208238 -0.3208238 -0.3208238 -0.3208238 -0.1825875 -0.1825875 0.6679231 0.6679231 0.6679231 0.6679231 0.6681046 0.6681046 0.8051486 0.8051486 0.9101453 0.9101453 0.9101453 0.9101453 0.9184868 0.9184868 1.0065448 1.0065448 1.0102619 1.0102619 1.0102619 1.0102619 1.0310897 1.0310897 1.0310897 1.0310897 1.0413821 1.0413821 1.0535637 1.0535637 1.2280683 1.2280683 1.2280683 1.2280683 1.7116901 1.7116901 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592544 0.711063 1.00000000 :BAN00015: 15 0.598712 0.769124 1.00000000 :BAN00016: 16 0.598712 0.769124 1.00000000 :BAN00017: 17 0.774606 0.824167 1.00000000 :BAN00018: 18 0.774606 0.824167 1.00000000 :BAN00019: 19 0.826353 0.910145 0.99914017 :BAN00020: 20 0.826353 0.910145 0.99914017 :BAN00021: 21 0.834399 0.910145 0.99822510 :BAN00022: 22 0.834399 0.910145 0.99822510 :BAN00023: 23 0.900118 0.918487 0.00263473 :BAN00024: 24 0.900118 0.918487 0.00263473 :BAN00025: 25 0.915138 1.006545 0.00000000 :BAN00026: 26 0.915138 1.006545 0.00000000 :BAN00027: 27 0.920726 1.010262 0.00000000 :BAN00028: 28 0.920726 1.010262 0.00000000 :BAN00029: 29 0.942791 1.010262 0.00000000 Energy to separate low and high energystates: 0.40463 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40031 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.945227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5517 0.6006 5.7130 0.0000 0.0000 0.0000 0.3384 0.2776 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6088 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6129 0.2567 0.6494 0.5605 0.6442 5.6982 0.8380 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.562216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7487 3.7066 0.0767 0.0216 0.0000 0.0000 0.0000 0.0520 0.0403 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6542 3.6062 0.6350 0.0501 0.7646 0.0129 0.7691 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.055159 :SUM : SUM OF EIGENVALUES = -0.780793894 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092695926 Ry :2S 001: 2S -1740.488695755 Ry :2PP001: 2P* -1679.297379084 Ry :2P 001: 2P -1348.626582711 Ry :3S 001: 3S -443.058600944 Ry :3PP001: 3P* -415.372435416 Ry :3P 001: 3P -338.526323899 Ry :3DD001: 3D* -295.509091002 Ry :3D 001: 3D -280.222071469 Ry :4S 001: 4S -114.210582113 Ry :4PP001: 4P* -101.642245494 Ry :4P 001: 4P -81.281166162 Ry :4DD001: 4D* -61.524405711 Ry :4D 001: 4D -57.824045279 Ry :5S 001: 5S -24.861344503 Ry :5PP001: 5P* -19.869790085 Ry :5P 001: 5P -14.857769586 Ry :4FF001: 4F* -31.823250474 Ry :4F 001: 4F -30.832240798 Ry :5DD001: 5D* -7.585052953 Ry :5D 001: 5D -6.836809432 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790215974 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.853286 0.000000 9559257.945229 9564207.798515 :RTO002: 2 9.147294 0.000000 200.458485 209.605779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5471685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9441842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5622164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05357 0.99948 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4905194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009732 :DIS : CHARGE DISTANCE ( 0.0012485 for atom 1 spin 1) 0.0011109 :BIG check (qbig,qrms,qtot) 0.416D-03 0.791D-03 0.111D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73015 DISTAN 0.0010238 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0002802 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.171D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.7871 Expected 0.0458 Next 0.0837 All 0.6559 :INFO : Bounds 0.187D+00 0.200D+00 0.120D+01 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 1.714 RED 0.787 PRED 0.046 NEXT 0.084 :INFO : DMIXM and Projections 0.187D+00 0.837D-01 :DIRP : |BROYD|= 0.630D-03 |PRATT|= 0.238D-02 ANGLE= 172.1 DEGREES :DIRB : |BROYD|= 0.973D-03 |PRATT|= 0.332D-02 ANGLE= 155.2 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4903556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.247528 ------- AmN.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50620E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86751E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753043E-02 :DEN : DENSITY INTEGRALS = -22499.562000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51409 -3.51409 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92326 -3.51409 -1.40918 v5,v5c,v5x -4.92326 -3.51409 -1.40918 :VZERY:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 :VZERX:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373403 -0.5103397 -0.5103397 -0.5103397 -0.1826038 :EIG00006: 0.6705901 0.6705901 0.6705901 0.8234823 0.9143503 :EIG00011: 0.9143503 0.9143503 1.0065089 1.0232034 1.0232034 :EIG00016: 1.0232034 1.0294212 1.0294212 1.0294212 1.2255510 :EIG00021: 1.2255510 1.7109217 2.7768470 2.7768470 2.7768470 :EIG00026: 2.8095524 2.8095524 2.8095524 3.1453834 3.1453834 :EIG00031: 3.1518155 3.2288845 3.2288845 3.2288845 3.7895775 :EIG00036: 3.7895775 3.7895775 3.8786721 3.8786721 4.3123560 :EIG00041: 4.3868383 4.3868383 4.3868383 4.4052006 4.4052006 :EIG00046: 4.4052006 4.6442504 4.6442504 4.6442504 4.9483292 :EIG00051: 4.9483292 4.9660505 4.9660505 4.9660505 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373403 -2.6373403 -1.1525123 -1.1525123 -0.3208563 -0.3208563 -0.3208563 -0.3208563 -0.1826038 -0.1826038 0.6679040 0.6679040 0.6679040 0.6679040 0.6680867 0.6680867 0.8051228 0.8051228 0.9101244 0.9101244 0.9101244 0.9101244 0.9184635 0.9184635 1.0065089 1.0065089 1.0102204 1.0102204 1.0102204 1.0102204 1.0310739 1.0310739 1.0310739 1.0310739 1.0413404 1.0413404 1.0535474 1.0535474 1.2280306 1.2280306 1.2280306 1.2280306 1.7116405 1.7116405 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592522 0.711045 1.00000000 :BAN00015: 15 0.598691 0.769078 1.00000000 :BAN00016: 16 0.598691 0.769078 1.00000000 :BAN00017: 17 0.774563 0.824143 1.00000000 :BAN00018: 18 0.774563 0.824143 1.00000000 :BAN00019: 19 0.826330 0.910124 0.99914016 :BAN00020: 20 0.826330 0.910124 0.99914016 :BAN00021: 21 0.834376 0.910124 0.99822585 :BAN00022: 22 0.834376 0.910124 0.99822585 :BAN00023: 23 0.900096 0.918463 0.00263398 :BAN00024: 24 0.900096 0.918463 0.00263398 :BAN00025: 25 0.915114 1.006509 0.00000000 :BAN00026: 26 0.915114 1.006509 0.00000000 :BAN00027: 27 0.920702 1.010220 0.00000000 :BAN00028: 28 0.920702 1.010220 0.00000000 :BAN00029: 29 0.942768 1.010220 0.00000000 Energy to separate low and high energystates: 0.40460 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40029 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.946466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5518 0.6010 5.7138 0.0000 0.0000 0.0000 0.3385 0.2779 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6126 0.2568 0.6488 0.5609 0.6451 5.6990 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.563701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7081 0.0767 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1304 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6539 3.6077 0.6347 0.0501 0.7663 0.0129 0.7692 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.058597 :SUM : SUM OF EIGENVALUES = -0.776064399 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092667689 Ry :2S 001: 2S -1740.488672685 Ry :2PP001: 2P* -1679.297354739 Ry :2P 001: 2P -1348.626559664 Ry :3S 001: 3S -443.058587025 Ry :3PP001: 3P* -415.372420623 Ry :3P 001: 3P -338.526310939 Ry :3DD001: 3D* -295.509076053 Ry :3D 001: 3D -280.222057072 Ry :4S 001: 4S -114.210580723 Ry :4PP001: 4P* -101.642243898 Ry :4P 001: 4P -81.281166510 Ry :4DD001: 4D* -61.524405691 Ry :4D 001: 4D -57.824045800 Ry :5S 001: 5S -24.861353824 Ry :5PP001: 5P* -19.869799828 Ry :5P 001: 5P -14.857780904 Ry :4FF001: 4F* -31.823250242 Ry :4F 001: 4F -30.832240846 Ry :5DD001: 5D* -7.585065851 Ry :5D 001: 5D -6.836822902 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790188290 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.861406 0.000000 9559257.917536 9564207.778942 :RTO002: 2 9.147269 0.000000 200.458483 209.605752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5478838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9454227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5637007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05701 0.99944 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4903556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5636338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0005428 for atom 1 spin 1) 0.0003154 :BIG check (qbig,qrms,qtot) 0.181D-03 0.275D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72930 DISTAN 0.0003571 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0000864 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.3293 Expected 0.0837 Next 0.3000 All 0.3280 :INFO : Bounds 0.374D+00 0.200D+00 0.333D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.566 RED 0.329 PRED 0.084 NEXT 0.300 :INFO : DMIXM and Projections 0.200D+00 0.300D+00 :DIRP : |BROYD|= 0.455D-03 |PRATT|= 0.811D-03 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.111D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4904208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.242248 ------- AmN.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50623E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86755E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6753723E-02 :DEN : DENSITY INTEGRALS = -22499.564818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51426 -3.51426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92348 -3.51426 -1.40922 v5,v5c,v5x -4.92348 -3.51426 -1.40922 :VZERY:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 :VZERX:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373163 -0.5103138 -0.5103138 -0.5103138 -0.1825818 :EIG00006: 0.6706124 0.6706124 0.6706124 0.8235052 0.9143730 :EIG00011: 0.9143730 0.9143730 1.0065390 1.0232332 1.0232332 :EIG00016: 1.0232332 1.0294426 1.0294426 1.0294426 1.2255801 :EIG00021: 1.2255801 1.7109594 2.7768804 2.7768804 2.7768804 :EIG00026: 2.8095811 2.8095811 2.8095811 3.1454152 3.1454152 :EIG00031: 3.1518525 3.2289131 3.2289131 3.2289131 3.7896099 :EIG00036: 3.7896099 3.7896099 3.8787021 3.8787021 4.3123826 :EIG00041: 4.3868736 4.3868736 4.3868736 4.4052303 4.4052303 :EIG00046: 4.4052303 4.6442815 4.6442815 4.6442815 4.9483637 :EIG00051: 4.9483637 4.9660845 4.9660845 4.9660845 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373163 -2.6373163 -1.1524873 -1.1524873 -0.3208300 -0.3208300 -0.3208300 -0.3208300 -0.1825818 -0.1825818 0.6679264 0.6679264 0.6679264 0.6679264 0.6681088 0.6681088 0.8051455 0.8051455 0.9101469 0.9101469 0.9101469 0.9101469 0.9184865 0.9184865 1.0065390 1.0065390 1.0102502 1.0102502 1.0102502 1.0102502 1.0310954 1.0310954 1.0310954 1.0310954 1.0413702 1.0413702 1.0535691 1.0535691 1.2280598 1.2280598 1.2280598 1.2280598 1.7116781 1.7116781 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592546 0.711067 1.00000000 :BAN00015: 15 0.598714 0.769111 1.00000000 :BAN00016: 16 0.598714 0.769111 1.00000000 :BAN00017: 17 0.774595 0.824166 1.00000000 :BAN00018: 18 0.774595 0.824166 1.00000000 :BAN00019: 19 0.826354 0.910147 0.99914000 :BAN00020: 20 0.826354 0.910147 0.99914000 :BAN00021: 21 0.834400 0.910147 0.99822492 :BAN00022: 22 0.834400 0.910147 0.99822492 :BAN00023: 23 0.900118 0.918486 0.00263509 :BAN00024: 24 0.900118 0.918486 0.00263509 :BAN00025: 25 0.915138 1.006539 0.00000000 :BAN00026: 26 0.915138 1.006539 0.00000000 :BAN00027: 27 0.920726 1.010250 0.00000000 :BAN00028: 28 0.920726 1.010250 0.00000000 :BAN00029: 29 0.942791 1.010250 0.00000000 Energy to separate low and high energystates: 0.40462 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40031 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.948309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.5520 0.6020 5.7144 0.0000 0.0000 0.0000 0.3386 0.2789 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6088 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6127 0.2570 0.6492 0.5618 0.6446 5.6996 0.8383 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.566901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7111 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7192 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6544 3.6107 0.6351 0.0503 0.7647 0.0129 0.7692 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.065426 :SUM : SUM OF EIGENVALUES = -0.762955985 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092624707 Ry :2S 001: 2S -1740.488630178 Ry :2PP001: 2P* -1679.297312043 Ry :2P 001: 2P -1348.626517189 Ry :3S 001: 3S -443.058548966 Ry :3PP001: 3P* -415.372382031 Ry :3P 001: 3P -338.526273683 Ry :3DD001: 3D* -295.509037271 Ry :3D 001: 3D -280.222018646 Ry :4S 001: 4S -114.210554410 Ry :4PP001: 4P* -101.642217407 Ry :4P 001: 4P -81.281141900 Ry :4DD001: 4D* -61.524380646 Ry :4D 001: 4D -57.824021242 Ry :5S 001: 5S -24.861334070 Ry :5PP001: 5P* -19.869780070 Ry :5P 001: 5P -14.857761133 Ry :4FF001: 4F* -31.823224506 Ry :4F 001: 4F -30.832215368 Ry :5DD001: 5D* -7.585045787 Ry :5D 001: 5D -6.836802738 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790188034 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.905172 0.000000 9559257.903053 9564207.808225 :RTO002: 2 9.147520 0.000000 200.458486 209.606005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5496699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9472657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5669006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06384 0.99937 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4904208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024567 :DIS : CHARGE DISTANCE ( 0.0024567 for atom 2 spin 1) 0.0016893 :BIG check (qbig,qrms,qtot) 0.819D-03 0.131D-02 0.169D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72994 DISTAN 0.0011122 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0005050 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.156D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 4.6810 Expected 0.3000 Next 0.0885 All 4.6075 :INFO : Bounds 0.100D+00 0.200D+00 0.113D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.560 RED 4.681 PRED 0.300 NEXT 0.088 :INFO : DMIXM and Projections 0.100D+00 0.885D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.126D-02 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.256D-02 ANGLE= 83.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4904002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.229674 ------- AmN.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50617E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86746E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7067053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7067053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6750947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6750947E-02 :DEN : DENSITY INTEGRALS = -22499.553601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51396 -3.51396 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92307 -3.51396 -1.40912 v5,v5c,v5x -4.92307 -3.51396 -1.40912 :VZERY:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 :VZERX:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373931 -0.5103844 -0.5103844 -0.5103844 -0.1826844 :EIG00006: 0.6705165 0.6705165 0.6705165 0.8234305 0.9142874 :EIG00011: 0.9142874 0.9142874 1.0064519 1.0231677 1.0231677 :EIG00016: 1.0231677 1.0293422 1.0293422 1.0293422 1.2255093 :EIG00021: 1.2255093 1.7108707 2.7767874 2.7767874 2.7767874 :EIG00026: 2.8095080 2.8095080 2.8095080 3.1453434 3.1453434 :EIG00031: 3.1517614 3.2288136 3.2288136 3.2288136 3.7895268 :EIG00036: 3.7895268 3.7895268 3.8786067 3.8786067 4.3123022 :EIG00041: 4.3867878 4.3867878 4.3867878 4.4051637 4.4051637 :EIG00046: 4.4051637 4.6442075 4.6442075 4.6442075 4.9482927 :EIG00051: 4.9482927 4.9660029 4.9660029 4.9660029 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373931 -2.6373931 -1.1525608 -1.1525608 -0.3209000 -0.3209000 -0.3209000 -0.3209000 -0.1826844 -0.1826844 0.6678316 0.6678316 0.6678316 0.6678316 0.6680114 0.6680114 0.8050685 0.8050685 0.9100586 0.9100586 0.9100586 0.9100586 0.9184029 0.9184029 1.0064519 1.0064519 1.0101846 1.0101846 1.0101846 1.0101846 1.0309964 1.0309964 1.0309964 1.0309964 1.0413047 1.0413047 1.0534711 1.0534711 1.2279890 1.2279890 1.2279890 1.2279890 1.7115894 1.7115894 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592451 0.710973 1.00000000 :BAN00015: 15 0.598619 0.769041 1.00000000 :BAN00016: 16 0.598619 0.769041 1.00000000 :BAN00017: 17 0.774524 0.824082 1.00000000 :BAN00018: 18 0.774524 0.824082 1.00000000 :BAN00019: 19 0.826268 0.910059 0.99914071 :BAN00020: 20 0.826268 0.910059 0.99914071 :BAN00021: 21 0.834312 0.910059 0.99822687 :BAN00022: 22 0.834312 0.910059 0.99822687 :BAN00023: 23 0.900036 0.918403 0.00263242 :BAN00024: 24 0.900036 0.918403 0.00263242 :BAN00025: 25 0.915053 1.006452 0.00000000 :BAN00026: 26 0.915053 1.006452 0.00000000 :BAN00027: 27 0.920641 1.010185 0.00000000 :BAN00028: 28 0.920641 1.010185 0.00000000 :BAN00029: 29 0.942708 1.010185 0.00000000 Energy to separate low and high energystates: 0.40454 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40023 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.5519 0.6013 5.7147 0.0000 0.0000 0.0000 0.3385 0.2782 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6537 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6123 0.2569 0.6487 0.5611 0.6467 5.6999 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.566581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7108 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1305 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6545 3.6104 0.6344 0.0502 0.7692 0.0129 0.7695 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.063428 :SUM : SUM OF EIGENVALUES = -0.769671719 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092730429 Ry :2S 001: 2S -1740.488744146 Ry :2PP001: 2P* -1679.297424036 Ry :2P 001: 2P -1348.626631157 Ry :3S 001: 3S -443.058671663 Ry :3PP001: 3P* -415.372504202 Ry :3P 001: 3P -338.526396442 Ry :3DD001: 3D* -295.509159432 Ry :3D 001: 3D -280.222141118 Ry :4S 001: 4S -114.210673920 Ry :4PP001: 4P* -101.642336903 Ry :4P 001: 4P -81.281260315 Ry :4DD001: 4D* -61.524499250 Ry :4D 001: 4D -57.824139575 Ry :5S 001: 5S -24.861444996 Ry :5PP001: 5P* -19.869889872 Ry :5P 001: 5P -14.857867101 Ry :4FF001: 4F* -31.823344143 Ry :4F 001: 4F -30.832334851 Ry :5DD001: 5D* -7.585147602 Ry :5D 001: 5D -6.836903116 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790354831 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.919435 0.000000 9559257.906554 9564207.825989 :RTO002: 2 9.147735 0.000000 200.458560 209.606295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5485099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9467478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5665806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06184 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4904002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022791 :DIS : CHARGE DISTANCE ( 0.0022791 for atom 2 spin 1) 0.0016283 :BIG check (qbig,qrms,qtot) 0.760D-03 0.124D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72841 DISTAN 0.0006096 :CHARG: CLM CHARGE TOTAL 16.86013 DISTAN 0.0004949 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.160D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.7941 Expected 0.0885 Next 0.0428 All 0.8919 :INFO : Bounds 0.112D+00 0.200D+00 0.234D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 1.599 RED 0.794 PRED 0.088 NEXT 0.043 :INFO : DMIXM and Projections 0.112D+00 0.428D-01 :DIRP : |BROYD|= 0.236D-02 |PRATT|= 0.792D-03 ANGLE= 166.2 DEGREES :DIRB : |BROYD|= 0.338D-02 |PRATT|= 0.258D-02 ANGLE= 125.0 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4909058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.234514 ------- AmN.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50635E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86765E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752890E-02 :DEN : DENSITY INTEGRALS = -22499.557260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51494 -3.51494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92424 -3.51494 -1.40929 v5,v5c,v5x -4.92424 -3.51494 -1.40929 :VZERY:v0,v0c,v0x -0.84876 0.00000 -0.84876 v5,v5c,v5x -0.84876 0.00000 -0.84876 :VZERX:v0,v0c,v0x -0.84876 0.00000 -0.84876 v5,v5c,v5x -0.84876 0.00000 -0.84876 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373021 -0.5102730 -0.5102730 -0.5102730 -0.1825692 :EIG00006: 0.6706223 0.6706223 0.6706223 0.8235247 0.9143671 :EIG00011: 0.9143671 0.9143671 1.0066063 1.0233206 1.0233206 :EIG00016: 1.0233206 1.0294236 1.0294236 1.0294236 1.2256505 :EIG00021: 1.2256505 1.7110538 2.7769575 2.7769575 2.7769575 :EIG00026: 2.8096527 2.8096527 2.8096527 3.1455034 3.1455034 :EIG00031: 3.1519425 3.2289555 3.2289555 3.2289555 3.7896914 :EIG00036: 3.7896914 3.7896914 3.8787513 3.8787513 4.3124400 :EIG00041: 4.3869634 4.3869634 4.3869634 4.4053148 4.4053148 :EIG00046: 4.4053148 4.6443711 4.6443711 4.6443711 4.9484732 :EIG00051: 4.9484732 4.9661778 4.9661778 4.9661778 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373021 -2.6373021 -1.1524598 -1.1524598 -0.3207850 -0.3207850 -0.3207850 -0.3207850 -0.1825692 -0.1825692 0.6679358 0.6679358 0.6679358 0.6679358 0.6681191 0.6681191 0.8051590 0.8051590 0.9101394 0.9101394 0.9101394 0.9101394 0.9184864 0.9184864 1.0066063 1.0066063 1.0103368 1.0103368 1.0103368 1.0103368 1.0310779 1.0310779 1.0310779 1.0310779 1.0414582 1.0414582 1.0535519 1.0535519 1.2281306 1.2281306 1.2281306 1.2281306 1.7117723 1.7117723 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592574 0.711073 1.00000000 :BAN00015: 15 0.598741 0.769208 1.00000000 :BAN00016: 16 0.598741 0.769208 1.00000000 :BAN00017: 17 0.774683 0.824169 1.00000000 :BAN00018: 18 0.774683 0.824169 1.00000000 :BAN00019: 19 0.826352 0.910139 0.99914051 :BAN00020: 20 0.826352 0.910139 0.99914051 :BAN00021: 21 0.834397 0.910139 0.99822416 :BAN00022: 22 0.834397 0.910139 0.99822416 :BAN00023: 23 0.900120 0.918486 0.00263533 :BAN00024: 24 0.900120 0.918486 0.00263533 :BAN00025: 25 0.915142 1.006606 0.00000000 :BAN00026: 26 0.915142 1.006606 0.00000000 :BAN00027: 27 0.920727 1.010337 0.00000000 :BAN00028: 28 0.920727 1.010337 0.00000000 :BAN00029: 29 0.942789 1.010337 0.00000000 Energy to separate low and high energystates: 0.40468 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40031 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.946033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5518 0.6012 5.7131 0.0000 0.0000 0.0000 0.3384 0.2783 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6088 5.2951 -0.6536 0.0401 -0.1217 0.0148 -0.0871 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6134 0.2568 0.6495 0.5611 0.6445 5.6983 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.564787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7091 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5508 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6546 3.6087 0.6350 0.0502 0.7651 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.059492 :SUM : SUM OF EIGENVALUES = -0.772001845 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092767464 Ry :2S 001: 2S -1740.488768654 Ry :2PP001: 2P* -1679.297451588 Ry :2P 001: 2P -1348.626655629 Ry :3S 001: 3S -443.058676106 Ry :3PP001: 3P* -415.372510503 Ry :3P 001: 3P -338.526398977 Ry :3DD001: 3D* -295.509166011 Ry :3D 001: 3D -280.222146536 Ry :4S 001: 4S -114.210654146 Ry :4PP001: 4P* -101.642317538 Ry :4P 001: 4P -81.281237234 Ry :4DD001: 4D* -61.524476824 Ry :4D 001: 4D -57.824116093 Ry :5S 001: 5S -24.861402881 Ry :5PP001: 5P* -19.869846782 Ry :5P 001: 5P -14.857820329 Ry :4FF001: 4F* -31.823321844 Ry :4F 001: 4F -30.832312009 Ry :5DD001: 5D* -7.585096678 Ry :5D 001: 5D -6.836850680 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790315766 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.926081 0.000000 9559257.966555 9564207.892636 :RTO002: 2 9.147840 0.000000 200.458528 209.606368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5481247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9449900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5647871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05790 0.99943 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4909058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9457697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011194 :DIS : CHARGE DISTANCE ( 0.0011194 for atom 2 spin 1) 0.0008552 :BIG check (qbig,qrms,qtot) 0.373D-03 0.633D-03 0.855D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73184 DISTAN 0.0000656 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0002414 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.164D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.3532 Expected 0.0428 Next 0.0686 All 0.4644 :INFO : Bounds 0.224D+00 0.200D+00 0.146D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.636 RED 0.353 PRED 0.043 NEXT 0.069 :INFO : DMIXM and Projections 0.200D+00 0.686D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.156D-03 ANGLE= 96.5 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.214D-02 ANGLE= 76.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4906019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.239198 ------- AmN.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50626E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86755E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752772E-02 :DEN : DENSITY INTEGRALS = -22499.558293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51442 -3.51442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92364 -3.51442 -1.40921 v5,v5c,v5x -4.92364 -3.51442 -1.40921 :VZERY:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 :VZERX:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373295 -0.5103167 -0.5103167 -0.5103167 -0.1826170 :EIG00006: 0.6705823 0.6705823 0.6705823 0.8234948 0.9143506 :EIG00011: 0.9143506 0.9143506 1.0065352 1.0232465 1.0232465 :EIG00016: 1.0232465 1.0294049 1.0294049 1.0294049 1.2255850 :EIG00021: 1.2255850 1.7109704 2.7768792 2.7768792 2.7768792 :EIG00026: 2.8095851 2.8095851 2.8095851 3.1454269 3.1454269 :EIG00031: 3.1518586 3.2288951 3.2288951 3.2288951 3.7896142 :EIG00036: 3.7896142 3.7896142 3.8786882 3.8786882 4.3123768 :EIG00041: 4.3868812 4.3868812 4.3868812 4.4052412 4.4052412 :EIG00046: 4.4052412 4.6442911 4.6442911 4.6442911 4.9483833 :EIG00051: 4.9483833 4.9660933 4.9660933 4.9660933 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373295 -2.6373295 -1.1524952 -1.1524952 -0.3208315 -0.3208315 -0.3208315 -0.3208315 -0.1826170 -0.1826170 0.6678974 0.6678974 0.6678974 0.6678974 0.6680774 0.6680774 0.8051324 0.8051324 0.9101219 0.9101219 0.9101219 0.9101219 0.9184667 0.9184667 1.0065352 1.0065352 1.0102632 1.0102632 1.0102632 1.0102632 1.0310591 1.0310591 1.0310591 1.0310591 1.0413836 1.0413836 1.0535337 1.0535337 1.2280648 1.2280648 1.2280648 1.2280648 1.7116890 1.7116890 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592521 0.711038 1.00000000 :BAN00015: 15 0.598689 0.769126 1.00000000 :BAN00016: 16 0.598689 0.769126 1.00000000 :BAN00017: 17 0.774607 0.824147 1.00000000 :BAN00018: 18 0.774607 0.824147 1.00000000 :BAN00019: 19 0.826332 0.910122 0.99914040 :BAN00020: 20 0.826332 0.910122 0.99914040 :BAN00021: 21 0.834377 0.910122 0.99822513 :BAN00022: 22 0.834377 0.910122 0.99822513 :BAN00023: 23 0.900098 0.918467 0.00263447 :BAN00024: 24 0.900098 0.918467 0.00263447 :BAN00025: 25 0.915119 1.006535 0.00000000 :BAN00026: 26 0.915119 1.006535 0.00000000 :BAN00027: 27 0.920706 1.010263 0.00000000 :BAN00028: 28 0.920706 1.010263 0.00000000 :BAN00029: 29 0.942770 1.010263 0.00000000 Energy to separate low and high energystates: 0.40461 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40029 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.946470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5518 0.6015 5.7134 0.0000 0.0000 0.0000 0.3385 0.2785 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6127 0.2567 0.6488 0.5613 0.6447 5.6986 0.8383 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.563012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7073 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6542 3.6069 0.6347 0.0502 0.7653 0.0129 0.7691 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.058398 :SUM : SUM OF EIGENVALUES = -0.775987407 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092736669 Ry :2S 001: 2S -1740.488738153 Ry :2PP001: 2P* -1679.297421019 Ry :2P 001: 2P -1348.626625116 Ry :3S 001: 3S -443.058646232 Ry :3PP001: 3P* -415.372480513 Ry :3P 001: 3P -338.526369287 Ry :3DD001: 3D* -295.509136026 Ry :3D 001: 3D -280.222116618 Ry :4S 001: 4S -114.210627501 Ry :4PP001: 4P* -101.642290858 Ry :4P 001: 4P -81.281211285 Ry :4DD001: 4D* -61.524450817 Ry :4D 001: 4D -57.824090309 Ry :5S 001: 5S -24.861385305 Ry :5PP001: 5P* -19.869830241 Ry :5P 001: 5P -14.857807478 Ry :4FF001: 4F* -31.823295757 Ry :4F 001: 4F -30.832286041 Ry :5DD001: 5D* -7.585088155 Ry :5D 001: 5D -6.836843693 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790301935 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.862487 0.000000 9559257.949446 9564207.811933 :RTO002: 2 9.147594 0.000000 200.458517 209.606112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5483698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9454266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5630119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05681 0.99944 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003350 :DIS : CHARGE DISTANCE ( 0.0003666 for atom 1 spin 1) 0.0003508 :BIG check (qbig,qrms,qtot) 0.122D-03 0.248D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73018 DISTAN 0.0003315 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0000908 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.160D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 3.5816 Expected 0.0686 Next 0.1205 All 0.5189 :INFO : Bounds 0.385D+00 0.200D+00 0.830D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.595 RED 3.582 PRED 0.069 NEXT 0.120 :INFO : DMIXM and Projections 0.200D+00 0.120D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.767D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.111D-02 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.242317 ------- AmN.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50629E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86757E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066302E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752568E-02 :DEN : DENSITY INTEGRALS = -22499.554360 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51458 -3.51458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92380 -3.51458 -1.40922 v5,v5c,v5x -4.92380 -3.51458 -1.40922 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373402 -0.5103179 -0.5103179 -0.5103179 -0.1826342 :EIG00006: 0.6705658 0.6705658 0.6705658 0.8234850 0.9143322 :EIG00011: 0.9143322 0.9143322 1.0065401 1.0232607 1.0232607 :EIG00016: 1.0232607 1.0293790 1.0293790 1.0293790 1.2255932 :EIG00021: 1.2255932 1.7109854 2.7768856 2.7768856 2.7768856 :EIG00026: 2.8095923 2.8095923 2.8095923 3.1454411 3.1454411 :EIG00031: 3.1518721 3.2288883 3.2288883 3.2288883 3.7896227 :EIG00036: 3.7896227 3.7896227 3.8786852 3.8786852 4.3123772 :EIG00041: 4.3868940 4.3868940 4.3868940 4.4052540 4.4052540 :EIG00046: 4.4052540 4.6443039 4.6443039 4.6443039 4.9484049 :EIG00051: 4.9484049 4.9661076 4.9661076 4.9661076 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373402 -2.6373402 -1.1525012 -1.1525012 -0.3208314 -0.3208314 -0.3208314 -0.3208314 -0.1826342 -0.1826342 0.6678809 0.6678809 0.6678809 0.6678809 0.6680606 0.6680606 0.8051204 0.8051204 0.9101023 0.9101023 0.9101023 0.9101023 0.9184502 0.9184502 1.0065401 1.0065401 1.0102771 1.0102771 1.0102771 1.0102771 1.0310340 1.0310340 1.0310341 1.0310341 1.0413980 1.0413980 1.0535089 1.0535089 1.2280732 1.2280732 1.2280732 1.2280732 1.7117039 1.7117039 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592510 0.711020 1.00000000 :BAN00015: 15 0.598677 0.769144 1.00000000 :BAN00016: 16 0.598677 0.769144 1.00000000 :BAN00017: 17 0.774621 0.824131 1.00000000 :BAN00018: 18 0.774621 0.824131 1.00000000 :BAN00019: 19 0.826315 0.910102 0.99914057 :BAN00020: 20 0.826315 0.910102 0.99914057 :BAN00021: 21 0.834360 0.910102 0.99822474 :BAN00022: 22 0.834360 0.910102 0.99822474 :BAN00023: 23 0.900082 0.918450 0.00263468 :BAN00024: 24 0.900082 0.918450 0.00263468 :BAN00025: 25 0.915103 1.006540 0.00000000 :BAN00026: 26 0.915103 1.006540 0.00000000 :BAN00027: 27 0.920690 1.010277 0.00000000 :BAN00028: 28 0.920690 1.010277 0.00000000 :BAN00029: 29 0.942753 1.010277 0.00000000 Energy to separate low and high energystates: 0.40461 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40028 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.946874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5519 0.6017 5.7134 0.0000 0.0000 0.0000 0.3384 0.2787 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2951 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6127 0.2569 0.6490 0.5615 0.6441 5.6986 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.564338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7086 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6540 3.6082 0.6350 0.0503 0.7639 0.0129 0.7691 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.060666 :SUM : SUM OF EIGENVALUES = -0.772686443 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092786609 Ry :2S 001: 2S -1740.488788551 Ry :2PP001: 2P* -1679.297471212 Ry :2P 001: 2P -1348.626675507 Ry :3S 001: 3S -443.058697382 Ry :3PP001: 3P* -415.372531714 Ry :3P 001: 3P -338.526420223 Ry :3DD001: 3D* -295.509187183 Ry :3D 001: 3D -280.222167750 Ry :4S 001: 4S -114.210674399 Ry :4PP001: 4P* -101.642337804 Ry :4P 001: 4P -81.281257363 Ry :4DD001: 4D* -61.524497022 Ry :4D 001: 4D -57.824136278 Ry :5S 001: 5S -24.861425838 Ry :5PP001: 5P* -19.869870159 Ry :5P 001: 5P -14.857845181 Ry :4FF001: 4F* -31.823342358 Ry :4F 001: 4F -30.832332514 Ry :5DD001: 5D* -7.585123004 Ry :5D 001: 5D -6.836877533 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790374496 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.889236 0.000000 9559257.960348 9564207.849584 :RTO002: 2 9.147770 0.000000 200.458537 209.606306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5489081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5643381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05908 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4907377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007359 :DIS : CHARGE DISTANCE ( 0.0007359 for atom 2 spin 1) 0.0004363 :BIG check (qbig,qrms,qtot) 0.245D-03 0.374D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73048 DISTAN 0.0001587 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0001470 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.1937 Expected 0.1205 Next 0.0843 All 1.1936 :INFO : Bounds 0.168D+00 0.200D+00 0.119D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 1.669 RED 1.194 PRED 0.120 NEXT 0.084 :INFO : DMIXM and Projections 0.168D+00 0.843D-01 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.322D-03 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.279D-03 |PRATT|= 0.113D-02 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.238788 ------- AmN.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50627E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86755E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752361E-02 :DEN : DENSITY INTEGRALS = -22499.554078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51450 -3.51450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92370 -3.51450 -1.40920 v5,v5c,v5x -4.92370 -3.51450 -1.40920 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373457 -0.5103254 -0.5103254 -0.5103254 -0.1826462 :EIG00006: 0.6705559 0.6705559 0.6705559 0.8234792 0.9143278 :EIG00011: 0.9143278 0.9143278 1.0065267 1.0232489 1.0232489 :EIG00016: 1.0232489 1.0293725 1.0293725 1.0293725 1.2255822 :EIG00021: 1.2255822 1.7109710 2.7768714 2.7768714 2.7768714 :EIG00026: 2.8095809 2.8095809 2.8095809 3.1454287 3.1454287 :EIG00031: 3.1518570 3.2288760 3.2288760 3.2288760 3.7896096 :EIG00036: 3.7896096 3.7896096 3.8786727 3.8786727 4.3123656 :EIG00041: 4.3868799 4.3868799 4.3868799 4.4052422 4.4052422 :EIG00046: 4.4052422 4.6442908 4.6442908 4.6442908 4.9483905 :EIG00051: 4.9483905 4.9660931 4.9660931 4.9660931 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373457 -2.6373457 -1.1525077 -1.1525077 -0.3208393 -0.3208393 -0.3208393 -0.3208393 -0.1826462 -0.1826462 0.6678715 0.6678715 0.6678715 0.6678715 0.6680502 0.6680502 0.8051150 0.8051150 0.9100975 0.9100975 0.9100975 0.9100975 0.9184455 0.9184455 1.0065267 1.0065267 1.0102654 1.0102654 1.0102654 1.0102654 1.0310277 1.0310277 1.0310277 1.0310277 1.0413862 1.0413862 1.0535028 1.0535028 1.2280622 1.2280622 1.2280622 1.2280622 1.7116896 1.7116896 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592498 0.711012 1.00000000 :BAN00015: 15 0.598666 0.769131 1.00000000 :BAN00016: 16 0.598666 0.769131 1.00000000 :BAN00017: 17 0.774609 0.824126 1.00000000 :BAN00018: 18 0.774609 0.824126 1.00000000 :BAN00019: 19 0.826310 0.910097 0.99914059 :BAN00020: 20 0.826310 0.910097 0.99914059 :BAN00021: 21 0.834355 0.910097 0.99822495 :BAN00022: 22 0.834355 0.910097 0.99822495 :BAN00023: 23 0.900076 0.918445 0.00263446 :BAN00024: 24 0.900076 0.918445 0.00263446 :BAN00025: 25 0.915098 1.006527 0.00000000 :BAN00026: 26 0.915098 1.006527 0.00000000 :BAN00027: 27 0.920685 1.010265 0.00000000 :BAN00028: 28 0.920685 1.010265 0.00000000 :BAN00029: 29 0.942748 1.010265 0.00000000 Energy to separate low and high energystates: 0.40460 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40027 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5519 0.6012 5.7148 0.0000 0.0000 0.0000 0.3386 0.2782 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6125 0.2568 0.6487 0.5611 0.6455 5.7000 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.566137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7104 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6539 3.6100 0.6347 0.0502 0.7668 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.062650 :SUM : SUM OF EIGENVALUES = -0.769332822 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092786632 Ry :2S 001: 2S -1740.488789170 Ry :2PP001: 2P* -1679.297471696 Ry :2P 001: 2P -1348.626676122 Ry :3S 001: 3S -443.058698448 Ry :3PP001: 3P* -415.372532751 Ry :3P 001: 3P -338.526421286 Ry :3DD001: 3D* -295.509188233 Ry :3D 001: 3D -280.222168814 Ry :4S 001: 4S -114.210675245 Ry :4PP001: 4P* -101.642338651 Ry :4P 001: 4P -81.281258160 Ry :4DD001: 4D* -61.524497840 Ry :4D 001: 4D -57.824137088 Ry :5S 001: 5S -24.861426973 Ry :5PP001: 5P* -19.869871355 Ry :5P 001: 5P -14.857846611 Ry :4FF001: 4F* -31.823343252 Ry :4F 001: 4F -30.832333404 Ry :5DD001: 5D* -7.585124771 Ry :5D 001: 5D -6.836879422 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790383985 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.916305 0.000000 9559257.959075 9564207.875380 :RTO002: 2 9.148056 0.000000 200.458541 209.606597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5481947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9467284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5661370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06106 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4907004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020920 :DIS : CHARGE DISTANCE ( 0.0020920 for atom 2 spin 1) 0.0016253 :BIG check (qbig,qrms,qtot) 0.697D-03 0.120D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73021 DISTAN 0.0005700 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0004756 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.172D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 3.4185 Expected 0.0843 Next 0.0285 All 3.2679 :INFO : Bounds 0.838D-01 0.200D+00 0.351D+01 0.838D-01 :DIRM : MEMORY 8/8 RESCALE 1.717 RED 3.419 PRED 0.084 NEXT 0.028 :INFO : DMIXM and Projections 0.838D-01 0.285D-01 :DIRP : |BROYD|= 0.883D-04 |PRATT|= 0.595D-03 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.406D-03 |PRATT|= 0.186D-02 ANGLE= 107.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.235251 ------- AmN.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50627E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86755E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752341E-02 :DEN : DENSITY INTEGRALS = -22499.550780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51449 -3.51449 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92368 -3.51449 -1.40919 v5,v5c,v5x -4.92368 -3.51449 -1.40919 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373692 -0.5103436 -0.5103436 -0.5103436 -0.1826494 :EIG00006: 0.6705460 0.6705460 0.6705460 0.8234569 0.9143006 :EIG00011: 0.9143006 0.9143006 1.0065209 1.0232405 1.0232405 :EIG00016: 1.0232405 1.0293517 1.0293517 1.0293517 1.2255718 :EIG00021: 1.2255718 1.7109593 2.7768631 2.7768631 2.7768631 :EIG00026: 2.8095712 2.8095712 2.8095712 3.1454195 3.1454195 :EIG00031: 3.1518491 3.2288663 3.2288663 3.2288663 3.7895994 :EIG00036: 3.7895994 3.7895994 3.8786627 3.8786627 4.3123573 :EIG00041: 4.3868705 4.3868705 4.3868705 4.4052342 4.4052342 :EIG00046: 4.4052342 4.6442838 4.6442838 4.6442838 4.9483851 :EIG00051: 4.9483851 4.9660868 4.9660868 4.9660868 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373692 -2.6373692 -1.1525286 -1.1525286 -0.3208564 -0.3208564 -0.3208564 -0.3208564 -0.1826494 -0.1826494 0.6678602 0.6678602 0.6678602 0.6678602 0.6680420 0.6680420 0.8050915 0.8050915 0.9100718 0.9100718 0.9100718 0.9100718 0.9184194 0.9184194 1.0065209 1.0065209 1.0102569 1.0102569 1.0102569 1.0102569 1.0310065 1.0310065 1.0310065 1.0310065 1.0413780 1.0413780 1.0534808 1.0534808 1.2280519 1.2280519 1.2280519 1.2280519 1.7116779 1.7116779 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592494 0.710999 1.00000000 :BAN00015: 15 0.598661 0.769123 1.00000000 :BAN00016: 16 0.598661 0.769123 1.00000000 :BAN00017: 17 0.774600 0.824100 1.00000000 :BAN00018: 18 0.774600 0.824100 1.00000000 :BAN00019: 19 0.826284 0.910072 0.99914074 :BAN00020: 20 0.826284 0.910072 0.99914074 :BAN00021: 21 0.834328 0.910072 0.99822532 :BAN00022: 22 0.834328 0.910072 0.99822532 :BAN00023: 23 0.900053 0.918419 0.00263394 :BAN00024: 24 0.900053 0.918419 0.00263394 :BAN00025: 25 0.915072 1.006521 0.00000000 :BAN00026: 26 0.915072 1.006521 0.00000000 :BAN00027: 27 0.920659 1.010257 0.00000000 :BAN00028: 28 0.920659 1.010257 0.00000000 :BAN00029: 29 0.942722 1.010257 0.00000000 Energy to separate low and high energystates: 0.40460 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40025 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.948499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5520 0.6019 5.7147 0.0000 0.0000 0.0000 0.3385 0.2789 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2951 -0.6536 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6124 0.2570 0.6492 0.5618 0.6454 5.6999 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.567677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7118 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0405 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6546 3.6114 0.6349 0.0503 0.7662 0.0129 0.7694 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.066207 :SUM : SUM OF EIGENVALUES = -0.763871662 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092825453 Ry :2S 001: 2S -1740.488828462 Ry :2PP001: 2P* -1679.297510852 Ry :2P 001: 2P -1348.626715409 Ry :3S 001: 3S -443.058737978 Ry :3PP001: 3P* -415.372572319 Ry :3P 001: 3P -338.526460703 Ry :3DD001: 3D* -295.509227813 Ry :3D 001: 3D -280.222208374 Ry :4S 001: 4S -114.210713294 Ry :4PP001: 4P* -101.642376720 Ry :4P 001: 4P -81.281296138 Ry :4DD001: 4D* -61.524535861 Ry :4D 001: 4D -57.824175095 Ry :5S 001: 5S -24.861464806 Ry :5PP001: 5P* -19.869908966 Ry :5P 001: 5P -14.857883378 Ry :4FF001: 4F* -31.823381418 Ry :4F 001: 4F -30.832371550 Ry :5DD001: 5D* -7.585160234 Ry :5D 001: 5D -6.836914418 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790374306 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.943477 0.000000 9559257.961224 9564207.904701 :RTO002: 2 9.148009 0.000000 200.458513 209.606522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5494843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9474562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5676768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06462 0.99937 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4907221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032245 :DIS : CHARGE DISTANCE ( 0.0032245 for atom 2 spin 1) 0.0022434 :BIG check (qbig,qrms,qtot) 0.107D-02 0.173D-02 0.224D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73011 DISTAN 0.0012987 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0006815 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.172D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.9032 Expected 0.0285 Next 0.0226 All 1.5409 :INFO : Bounds 0.544D-01 0.200D+00 0.442D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 1.719 RED 1.903 PRED 0.028 NEXT 0.023 :INFO : DMIXM and Projections 0.544D-01 0.226D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.880D-03 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.186D-02 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4906049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.229444 ------- AmN.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50625E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86754E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752707E-02 :DEN : DENSITY INTEGRALS = -22499.556510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51439 -3.51439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92359 -3.51439 -1.40920 v5,v5c,v5x -4.92359 -3.51439 -1.40920 :VZERY:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 :VZERX:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373405 -0.5103262 -0.5103262 -0.5103262 -0.1826373 :EIG00006: 0.6705645 0.6705645 0.6705645 0.8234834 0.9143379 :EIG00011: 0.9143379 0.9143379 1.0065225 1.0232384 1.0232384 :EIG00016: 1.0232384 1.0293871 1.0293871 1.0293871 1.2255756 :EIG00021: 1.2255756 1.7109611 2.7768658 2.7768658 2.7768658 :EIG00026: 2.8095745 2.8095745 2.8095745 3.1454186 3.1454186 :EIG00031: 3.1518483 3.2288781 3.2288781 3.2288781 3.7896022 :EIG00036: 3.7896022 3.7896022 3.8786731 3.8786731 4.3123630 :EIG00041: 4.3868709 4.3868709 4.3868709 4.4052324 4.4052324 :EIG00046: 4.4052324 4.6442809 4.6442809 4.6442809 4.9483759 :EIG00051: 4.9483759 4.9660830 4.9660830 4.9660830 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373405 -2.6373405 -1.1525054 -1.1525054 -0.3208409 -0.3208409 -0.3208409 -0.3208409 -0.1826373 -0.1826373 0.6678800 0.6678800 0.6678800 0.6678800 0.6680589 0.6680589 0.8051206 0.8051206 0.9101082 0.9101082 0.9101082 0.9101082 0.9184542 0.9184542 1.0065225 1.0065225 1.0102550 1.0102550 1.0102550 1.0102550 1.0310418 1.0310418 1.0310418 1.0310418 1.0413755 1.0413755 1.0535167 1.0535167 1.2280555 1.2280555 1.2280555 1.2280555 1.7116797 1.7116797 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592503 0.711020 1.00000000 :BAN00015: 15 0.598671 0.769119 1.00000000 :BAN00016: 16 0.598671 0.769119 1.00000000 :BAN00017: 17 0.774599 0.824134 1.00000000 :BAN00018: 18 0.774599 0.824134 1.00000000 :BAN00019: 19 0.826319 0.910108 0.99914044 :BAN00020: 20 0.826319 0.910108 0.99914044 :BAN00021: 21 0.834365 0.910108 0.99822501 :BAN00022: 22 0.834365 0.910108 0.99822501 :BAN00023: 23 0.900085 0.918454 0.00263455 :BAN00024: 24 0.900085 0.918454 0.00263455 :BAN00025: 25 0.915106 1.006522 0.00000000 :BAN00026: 26 0.915106 1.006522 0.00000000 :BAN00027: 27 0.920693 1.010255 0.00000000 :BAN00028: 28 0.920693 1.010255 0.00000000 :BAN00029: 29 0.942757 1.010255 0.00000000 Energy to separate low and high energystates: 0.40460 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40028 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5518 0.6012 5.7143 0.0000 0.0000 0.0000 0.3385 0.2781 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6129 0.2568 0.6489 0.5611 0.6446 5.6995 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.564457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7088 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6543 3.6084 0.6349 0.0502 0.7648 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.060255 :SUM : SUM OF EIGENVALUES = -0.773536166 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092753594 Ry :2S 001: 2S -1740.488755735 Ry :2PP001: 2P* -1679.297438377 Ry :2P 001: 2P -1348.626642693 Ry :3S 001: 3S -443.058665215 Ry :3PP001: 3P* -415.372499417 Ry :3P 001: 3P -338.526388285 Ry :3DD001: 3D* -295.509154881 Ry :3D 001: 3D -280.222135527 Ry :4S 001: 4S -114.210645945 Ry :4PP001: 4P* -101.642309301 Ry :4P 001: 4P -81.281229535 Ry :4DD001: 4D* -61.524469087 Ry :4D 001: 4D -57.824108531 Ry :5S 001: 5S -24.861402546 Ry :5PP001: 5P* -19.869847373 Ry :5P 001: 5P -14.857824219 Ry :4FF001: 4F* -31.823314206 Ry :4F 001: 4F -30.832304464 Ry :5DD001: 5D* -7.585104288 Ry :5D 001: 5D -6.836859615 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790342364 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.881460 0.000000 9559257.950401 9564207.831861 :RTO002: 2 9.147763 0.000000 200.458531 209.606294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5480562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9461524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5644566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05867 0.99943 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007774 :DIS : CHARGE DISTANCE ( 0.0007774 for atom 2 spin 1) 0.0007491 :BIG check (qbig,qrms,qtot) 0.259D-03 0.530D-03 0.749D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72999 DISTAN 0.0000736 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0002050 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.189D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.2164 Expected 0.0226 Next 0.0660 All 0.2605 :INFO : Bounds 0.109D+00 0.200D+00 0.151D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 1.892 RED 0.216 PRED 0.023 NEXT 0.066 :INFO : DMIXM and Projections 0.109D+00 0.660D-01 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.110D-03 ANGLE= 127.7 DEGREES :DIRB : |BROYD|= 0.553D-03 |PRATT|= 0.991D-03 ANGLE= 131.0 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4906939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.239561 ------- AmN.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50628E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86757E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752664E-02 :DEN : DENSITY INTEGRALS = -22499.556293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51454 -3.51454 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92376 -3.51454 -1.40922 v5,v5c,v5x -4.92376 -3.51454 -1.40922 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373295 -0.5103114 -0.5103114 -0.5103114 -0.1826328 :EIG00006: 0.6705704 0.6705704 0.6705704 0.8234948 0.9143457 :EIG00011: 0.9143457 0.9143457 1.0065394 1.0232598 1.0232598 :EIG00016: 1.0232598 1.0293904 1.0293904 1.0293904 1.2255943 :EIG00021: 1.2255943 1.7109858 2.7768855 2.7768855 2.7768855 :EIG00026: 2.8095930 2.8095930 2.8095930 3.1454407 3.1454407 :EIG00031: 3.1518711 3.2288909 3.2288909 3.2288909 3.7896230 :EIG00036: 3.7896230 3.7896230 3.8786876 3.8786876 4.3123780 :EIG00041: 4.3868937 4.3868937 4.3868937 4.4052531 4.4052531 :EIG00046: 4.4052531 4.6443024 4.6443024 4.6443024 4.9484015 :EIG00051: 4.9484015 4.9661055 4.9661055 4.9661055 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373295 -2.6373295 -1.1524925 -1.1524925 -0.3208255 -0.3208255 -0.3208255 -0.3208255 -0.1826328 -0.1826328 0.6678862 0.6678862 0.6678862 0.6678862 0.6680644 0.6680644 0.8051312 0.8051312 0.9101153 0.9101153 0.9101153 0.9101153 0.9184629 0.9184629 1.0065394 1.0065394 1.0102764 1.0102764 1.0102764 1.0102764 1.0310455 1.0310455 1.0310455 1.0310455 1.0413971 1.0413971 1.0535207 1.0535207 1.2280742 1.2280742 1.2280742 1.2280742 1.7117044 1.7117044 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592511 0.711026 1.00000000 :BAN00015: 15 0.598678 0.769142 1.00000000 :BAN00016: 16 0.598678 0.769142 1.00000000 :BAN00017: 17 0.774621 0.824144 1.00000000 :BAN00018: 18 0.774621 0.824144 1.00000000 :BAN00019: 19 0.826328 0.910115 0.99914048 :BAN00020: 20 0.826328 0.910115 0.99914048 :BAN00021: 21 0.834373 0.910115 0.99822463 :BAN00022: 22 0.834373 0.910115 0.99822463 :BAN00023: 23 0.900093 0.918463 0.00263489 :BAN00024: 24 0.900093 0.918463 0.00263489 :BAN00025: 25 0.915115 1.006539 0.00000000 :BAN00026: 26 0.915115 1.006539 0.00000000 :BAN00027: 27 0.920702 1.010276 0.00000000 :BAN00028: 28 0.920702 1.010276 0.00000000 :BAN00029: 29 0.942766 1.010276 0.00000000 Energy to separate low and high energystates: 0.40461 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40029 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.944379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5518 0.6006 5.7122 0.0000 0.0000 0.0000 0.3383 0.2777 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6128 0.2567 0.6492 0.5604 0.6439 5.6974 0.8380 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.561310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7057 0.0767 0.0216 0.0000 0.0000 0.0000 0.0520 0.0403 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6541 3.6053 0.6349 0.0501 0.7642 0.0129 0.7690 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.053185 :SUM : SUM OF EIGENVALUES = -0.785394525 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092762267 Ry :2S 001: 2S -1740.488763838 Ry :2PP001: 2P* -1679.297446606 Ry :2P 001: 2P -1348.626650798 Ry :3S 001: 3S -443.058672578 Ry :3PP001: 3P* -415.372506863 Ry :3P 001: 3P -338.526395546 Ry :3DD001: 3D* -295.509162323 Ry :3D 001: 3D -280.222142919 Ry :4S 001: 4S -114.210651616 Ry :4PP001: 4P* -101.642314994 Ry :4P 001: 4P -81.281234842 Ry :4DD001: 4D* -61.524474432 Ry :4D 001: 4D -57.824113759 Ry :5S 001: 5S -24.861404348 Ry :5PP001: 5P* -19.869848845 Ry :5P 001: 5P -14.857824524 Ry :4FF001: 4F* -31.823319581 Ry :4F 001: 4F -30.832309781 Ry :5DD001: 5D* -7.585103306 Ry :5D 001: 5D -6.836858179 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790371294 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.846805 0.000000 9559257.956926 9564207.803732 :RTO002: 2 9.147533 0.000000 200.458546 209.606079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5469499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9433359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5613096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05160 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018070 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015279 :DIS : CHARGE DISTANCE ( 0.0018070 for atom 1 spin 1) 0.0016675 :BIG check (qbig,qrms,qtot) 0.602D-03 0.118D-02 0.167D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73044 DISTAN 0.0014136 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0004270 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 13.6562 Expected 0.0660 Next 0.0287 All 2.9998 :INFO : Bounds 0.544D-01 0.200D+00 0.348D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 1.932 RED 13.656 PRED 0.066 NEXT 0.029 :INFO : DMIXM and Projections 0.544D-01 0.287D-01 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.108D-02 ANGLE= 165.2 DEGREES :DIRB : |BROYD|= 0.514D-03 |PRATT|= 0.149D-02 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4906278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.251642 ------- AmN.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50626E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86755E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752730E-02 :DEN : DENSITY INTEGRALS = -22499.556812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51444 -3.51444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92365 -3.51444 -1.40921 v5,v5c,v5x -4.92365 -3.51444 -1.40921 :VZERY:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 :VZERX:v0,v0c,v0x -0.84872 0.00000 -0.84872 v5,v5c,v5x -0.84872 0.00000 -0.84872 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373360 -0.5103207 -0.5103207 -0.5103207 -0.1826249 :EIG00006: 0.6705745 0.6705745 0.6705745 0.8234884 0.9143420 :EIG00011: 0.9143420 0.9143420 1.0065328 1.0232464 1.0232464 :EIG00016: 1.0232464 1.0293944 1.0293944 1.0293944 1.2255834 :EIG00021: 1.2255834 1.7109702 2.7768767 2.7768767 2.7768767 :EIG00026: 2.8095831 2.8095831 2.8095831 3.1454269 3.1454269 :EIG00031: 3.1518583 3.2288892 3.2288892 3.2288892 3.7896121 :EIG00036: 3.7896121 3.7896121 3.8786835 3.8786835 4.3123729 :EIG00041: 4.3868805 4.3868805 4.3868805 4.4052408 4.4052408 :EIG00046: 4.4052408 4.6442905 4.6442905 4.6442905 4.9483852 :EIG00051: 4.9483852 4.9660932 4.9660932 4.9660932 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373360 -2.6373360 -1.1525005 -1.1525005 -0.3208352 -0.3208352 -0.3208351 -0.3208351 -0.1826249 -0.1826249 0.6678895 0.6678895 0.6678895 0.6678895 0.6680695 0.6680695 0.8051254 0.8051254 0.9101130 0.9101130 0.9101130 0.9101130 0.9184585 0.9184585 1.0065328 1.0065328 1.0102631 1.0102631 1.0102631 1.0102631 1.0310489 1.0310489 1.0310489 1.0310489 1.0413836 1.0413836 1.0535235 1.0535235 1.2280633 1.2280633 1.2280633 1.2280633 1.7116888 1.7116888 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592515 0.711030 1.00000000 :BAN00015: 15 0.598682 0.769127 1.00000000 :BAN00016: 16 0.598682 0.769127 1.00000000 :BAN00017: 17 0.774607 0.824139 1.00000000 :BAN00018: 18 0.774607 0.824139 1.00000000 :BAN00019: 19 0.826324 0.910113 0.99914044 :BAN00020: 20 0.826324 0.910113 0.99914044 :BAN00021: 21 0.834369 0.910113 0.99822499 :BAN00022: 22 0.834369 0.910113 0.99822499 :BAN00023: 23 0.900090 0.918459 0.00263224 :BAN00024: 24 0.900090 0.918459 0.00263224 :BAN00025: 25 0.915111 1.006533 0.00000000 :BAN00026: 26 0.915111 1.006533 0.00000000 :BAN00027: 27 0.920698 1.010263 0.00000000 :BAN00028: 28 0.920698 1.010263 0.00000000 :BAN00029: 29 0.942762 1.010263 0.00000000 Energy to separate low and high energystates: 0.40461 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40028 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5520 0.6021 5.7132 0.0000 0.0000 0.0000 0.3384 0.2792 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6129 0.2569 0.6491 0.5619 0.6448 5.6983 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.565893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7100 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0406 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6545 3.6096 0.6350 0.0503 0.7648 0.0129 0.7694 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.063256 :SUM : SUM OF EIGENVALUES = -0.767512651 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092755368 Ry :2S 001: 2S -1740.488756969 Ry :2PP001: 2P* -1679.297439771 Ry :2P 001: 2P -1348.626643926 Ry :3S 001: 3S -443.058665114 Ry :3PP001: 3P* -415.372499438 Ry :3P 001: 3P -338.526388055 Ry :3DD001: 3D* -295.509154942 Ry :3D 001: 3D -280.222135509 Ry :4S 001: 4S -114.210644259 Ry :4PP001: 4P* -101.642307643 Ry :4P 001: 4P -81.281227657 Ry :4DD001: 4D* -61.524467260 Ry :4D 001: 4D -57.824106642 Ry :5S 001: 5S -24.861399747 Ry :5PP001: 5P* -19.869844530 Ry :5P 001: 5P -14.857821213 Ry :4FF001: 4F* -31.823312389 Ry :4F 001: 4F -30.832302615 Ry :5DD001: 5D* -7.585101149 Ry :5D 001: 5D -6.836856426 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790323911 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.909490 0.000000 9559257.953505 9564207.862995 :RTO002: 2 9.147671 0.000000 200.458524 209.606195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5497745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5658928 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06167 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018338 :DIS : CHARGE DISTANCE ( 0.0018338 for atom 2 spin 1) 0.0010639 :BIG check (qbig,qrms,qtot) 0.611D-03 0.929D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73018 DISTAN 0.0006780 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0003627 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.195D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.6897 Expected 0.0287 Next 0.0321 All 0.6791 :INFO : Bounds 0.801D-01 0.200D+00 0.312D+01 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 1.953 RED 0.690 PRED 0.029 NEXT 0.032 :INFO : DMIXM and Projections 0.801D-01 0.321D-01 :DIRP : |BROYD|= 0.911D-03 |PRATT|= 0.769D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.150D-02 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4904120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.233702 ------- AmN.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50620E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86749E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752626E-02 :DEN : DENSITY INTEGRALS = -22499.557915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51408 -3.51408 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92324 -3.51408 -1.40916 v5,v5c,v5x -4.92324 -3.51408 -1.40916 :VZERY:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 :VZERX:v0,v0c,v0x -0.84869 0.00000 -0.84869 v5,v5c,v5x -0.84869 0.00000 -0.84869 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373501 -0.5103472 -0.5103472 -0.5103472 -0.1826661 :EIG00006: 0.6705427 0.6705427 0.6705427 0.8234718 0.9143358 :EIG00011: 0.9143358 0.9143358 1.0064810 1.0231960 1.0231960 :EIG00016: 1.0231960 1.0293816 1.0293816 1.0293816 1.2255390 :EIG00021: 1.2255390 1.7109142 2.7768207 2.7768207 2.7768207 :EIG00026: 2.8095363 2.8095363 2.8095363 3.1453753 3.1453753 :EIG00031: 3.1517997 3.2288439 3.2288439 3.2288439 3.7895583 :EIG00036: 3.7895583 3.7895583 3.8786378 3.8786378 4.3123267 :EIG00041: 4.3868240 4.3868240 4.3868240 4.4051901 4.4051901 :EIG00046: 4.4051901 4.6442347 4.6442347 4.6442347 4.9483233 :EIG00051: 4.9483233 4.9660338 4.9660338 4.9660338 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373501 -2.6373501 -1.1525206 -1.1525206 -0.3208639 -0.3208639 -0.3208639 -0.3208639 -0.1826661 -0.1826661 0.6678595 0.6678595 0.6678595 0.6678595 0.6680355 0.6680355 0.8051114 0.8051114 0.9101050 0.9101050 0.9101050 0.9101050 0.9184499 0.9184499 1.0064810 1.0064810 1.0102131 1.0102131 1.0102131 1.0102131 1.0310364 1.0310364 1.0310364 1.0310364 1.0413329 1.0413329 1.0535119 1.0535119 1.2280187 1.2280187 1.2280187 1.2280187 1.7116329 1.7116329 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592472 0.711002 1.00000000 :BAN00015: 15 0.598639 0.769071 1.00000000 :BAN00016: 16 0.598639 0.769071 1.00000000 :BAN00017: 17 0.774556 0.824129 1.00000000 :BAN00018: 18 0.774556 0.824129 1.00000000 :BAN00019: 19 0.826315 0.910105 0.99914033 :BAN00020: 20 0.826315 0.910105 0.99914033 :BAN00021: 21 0.834361 0.910105 0.99822545 :BAN00022: 22 0.834361 0.910105 0.99822545 :BAN00023: 23 0.900078 0.918450 0.00263423 :BAN00024: 24 0.900078 0.918450 0.00263423 :BAN00025: 25 0.915099 1.006481 0.00000000 :BAN00026: 26 0.915099 1.006481 0.00000000 :BAN00027: 27 0.920688 1.010213 0.00000000 :BAN00028: 28 0.920688 1.010213 0.00000000 :BAN00029: 29 0.942753 1.010213 0.00000000 Energy to separate low and high energystates: 0.40456 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40027 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5519 0.6012 5.7144 0.0000 0.0000 0.0000 0.3386 0.2781 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6123 0.2569 0.6487 0.5611 0.6458 5.6996 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.565380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7097 0.0768 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1305 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6543 3.6093 0.6345 0.0502 0.7674 0.0129 0.7694 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.061502 :SUM : SUM OF EIGENVALUES = -0.772155946 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092727438 Ry :2S 001: 2S -1740.488729552 Ry :2PP001: 2P* -1679.297412206 Ry :2P 001: 2P -1348.626616501 Ry :3S 001: 3S -443.058639056 Ry :3PP001: 3P* -415.372473215 Ry :3P 001: 3P -338.526362206 Ry :3DD001: 3D* -295.509128685 Ry :3D 001: 3D -280.222109352 Ry :4S 001: 4S -114.210620958 Ry :4PP001: 4P* -101.642284303 Ry :4P 001: 4P -81.281204727 Ry :4DD001: 4D* -61.524444274 Ry :4D 001: 4D -57.824083779 Ry :5S 001: 5S -24.861381418 Ry :5PP001: 5P* -19.869826888 Ry :5P 001: 5P -14.857806055 Ry :4FF001: 4F* -31.823289379 Ry :4F 001: 4F -30.832279676 Ry :5DD001: 5D* -7.585089020 Ry :5D 001: 5D -6.836845378 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790341003 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.867955 0.000000 9559257.942205 9564207.810160 :RTO002: 2 9.147695 0.000000 200.458540 209.606235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5482175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9463153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5653798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05991 0.99941 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4904120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9460655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5635226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014044 :DIS : CHARGE DISTANCE ( 0.0014044 for atom 2 spin 1) 0.0010552 :BIG check (qbig,qrms,qtot) 0.468D-03 0.786D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72902 DISTAN 0.0002569 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0003077 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.198D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.6571 Expected 0.0321 Next 0.0324 All 0.7513 :INFO : Bounds 0.107D+00 0.200D+00 0.308D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 1.982 RED 0.657 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.107D+00 0.324D-01 :DIRP : |BROYD|= 0.496D-03 |PRATT|= 0.393D-03 ANGLE= 165.3 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.150D-02 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4905675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.237754 ------- AmN.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50624E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86752E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752476E-02 :DEN : DENSITY INTEGRALS = -22499.555510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51430 -3.51430 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92348 -3.51430 -1.40918 v5,v5c,v5x -4.92348 -3.51430 -1.40918 :VZERY:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 :VZERX:v0,v0c,v0x -0.84871 0.00000 -0.84871 v5,v5c,v5x -0.84871 0.00000 -0.84871 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373515 -0.5103387 -0.5103387 -0.5103387 -0.1826545 :EIG00006: 0.6705493 0.6705493 0.6705493 0.8234723 0.9143274 :EIG00011: 0.9143274 0.9143274 1.0065048 1.0232228 1.0232228 :EIG00016: 1.0232228 1.0293743 1.0293743 1.0293743 1.2255603 :EIG00021: 1.2255603 1.7109422 2.7768467 2.7768467 2.7768467 :EIG00026: 2.8095587 2.8095587 2.8095587 3.1454022 3.1454022 :EIG00031: 3.1518287 3.2288603 3.2288603 3.2288603 3.7895843 :EIG00036: 3.7895843 3.7895843 3.8786554 3.8786554 4.3123467 :EIG00041: 4.3868522 4.3868522 4.3868522 4.4052165 4.4052165 :EIG00046: 4.4052165 4.6442636 4.6442636 4.6442636 4.9483580 :EIG00051: 4.9483580 4.9660644 4.9660644 4.9660644 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373515 -2.6373515 -1.1525171 -1.1525171 -0.3208537 -0.3208537 -0.3208537 -0.3208537 -0.1826545 -0.1826545 0.6678651 0.6678651 0.6678651 0.6678651 0.6680433 0.6680433 0.8051097 0.8051097 0.9100973 0.9100973 0.9100973 0.9100973 0.9184436 0.9184436 1.0065048 1.0065048 1.0102395 1.0102395 1.0102395 1.0102395 1.0310292 1.0310292 1.0310292 1.0310292 1.0413598 1.0413598 1.0535043 1.0535043 1.2280402 1.2280402 1.2280402 1.2280402 1.7116608 1.7116608 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592486 0.711006 1.00000000 :BAN00015: 15 0.598654 0.769102 1.00000000 :BAN00016: 16 0.598654 0.769102 1.00000000 :BAN00017: 17 0.774583 0.824123 1.00000000 :BAN00018: 18 0.774583 0.824123 1.00000000 :BAN00019: 19 0.826308 0.910097 0.99914049 :BAN00020: 20 0.826308 0.910097 0.99914049 :BAN00021: 21 0.834354 0.910097 0.99822528 :BAN00022: 22 0.834354 0.910097 0.99822528 :BAN00023: 23 0.900074 0.918444 0.00263422 :BAN00024: 24 0.900074 0.918444 0.00263422 :BAN00025: 25 0.915095 1.006505 0.00000000 :BAN00026: 26 0.915095 1.006505 0.00000000 :BAN00027: 27 0.920682 1.010239 0.00000000 :BAN00028: 28 0.920682 1.010239 0.00000000 :BAN00029: 29 0.942747 1.010239 0.00000000 Energy to separate low and high energystates: 0.40458 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40027 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.944823 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5517 0.6009 5.7124 0.0000 0.0000 0.0000 0.3383 0.2781 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2950 -0.6536 0.0401 -0.1218 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0911 0.6124 0.2566 0.6487 0.5608 0.6456 5.6976 0.8381 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.561543 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7059 0.0767 0.0216 0.0000 0.0000 0.0000 0.0520 0.0404 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1305 0.1004 -0.4573 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6540 3.6055 0.6345 0.0501 0.7670 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.054434 :SUM : SUM OF EIGENVALUES = -0.783639581 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092761477 Ry :2S 001: 2S -1740.488764253 Ry :2PP001: 2P* -1679.297446732 Ry :2P 001: 2P -1348.626651206 Ry :3S 001: 3S -443.058674325 Ry :3PP001: 3P* -415.372508502 Ry :3P 001: 3P -338.526397365 Ry :3DD001: 3D* -295.509163969 Ry :3D 001: 3D -280.222144628 Ry :4S 001: 4S -114.210654253 Ry :4PP001: 4P* -101.642317618 Ry :4P 001: 4P -81.281237690 Ry :4DD001: 4D* -61.524477286 Ry :4D 001: 4D -57.824116692 Ry :5S 001: 5S -24.861410806 Ry :5PP001: 5P* -19.869855691 Ry :5P 001: 5P -14.857832751 Ry :4FF001: 4F* -31.823322554 Ry :4F 001: 4F -30.832312792 Ry :5DD001: 5D* -7.585113059 Ry :5D 001: 5D -6.836868472 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790358391 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.860321 0.000000 9559257.949446 9564207.809767 :RTO002: 2 9.147521 0.000000 200.458537 209.606058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5475213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9437799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5615428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.05284 0.99948 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4905675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014052 :DIS : CHARGE DISTANCE ( 0.0015316 for atom 1 spin 1) 0.0014684 :BIG check (qbig,qrms,qtot) 0.511D-03 0.104D-02 0.147D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.72964 DISTAN 0.0011901 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0003795 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 3.3897 Expected 0.0324 Next 0.0317 All 1.6342 :INFO : Bounds 0.652D-01 0.200D+00 0.315D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 1.806 RED 3.390 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.652D-01 0.317D-01 :DIRP : |BROYD|= 0.533D-03 |PRATT|= 0.102D-02 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.714D-03 |PRATT|= 0.149D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4906653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.249363 ------- AmN.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmN-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.43919 9.43919 9.43919 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.25370 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.50627E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.86757E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7066508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.6752685E-02 :DEN : DENSITY INTEGRALS = -22499.556699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.51451 -3.51451 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.92373 -3.51451 -1.40922 v5,v5c,v5x -4.92373 -3.51451 -1.40922 :VZERY:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 :VZERX:v0,v0c,v0x -0.84873 0.00000 -0.84873 v5,v5c,v5x -0.84873 0.00000 -0.84873 ------- AmN.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Am :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6373341 -0.5103164 -0.5103164 -0.5103164 -0.1826158 :EIG00006: 0.6705812 0.6705812 0.6705812 0.8234909 0.9143426 :EIG00011: 0.9143426 0.9143426 1.0065424 1.0232553 1.0232553 :EIG00016: 1.0232553 1.0293972 1.0293972 1.0293972 1.2255912 :EIG00021: 1.2255912 1.7109797 2.7768870 2.7768870 2.7768870 :EIG00026: 2.8095916 2.8095916 2.8095916 3.1454359 3.1454359 :EIG00031: 3.1518684 3.2288980 3.2288980 3.2288980 3.7896219 :EIG00036: 3.7896219 3.7896219 3.8786923 3.8786923 4.3123817 :EIG00041: 4.3868905 4.3868905 4.3868905 4.4052497 4.4052497 :EIG00046: 4.4052497 4.6443006 4.6443006 4.6443006 4.9483960 :EIG00051: 4.9483960 4.9661038 4.9661038 4.9661038 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmN.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373341 -2.6373341 -1.1524974 -1.1524974 -0.3208305 -0.3208305 -0.3208304 -0.3208304 -0.1826158 -0.1826158 0.6678958 0.6678958 0.6678958 0.6678958 0.6680768 0.6680768 0.8051275 0.8051275 0.9101141 0.9101141 0.9101141 0.9101141 0.9184596 0.9184596 1.0065424 1.0065424 1.0102718 1.0102718 1.0102718 1.0102718 1.0310516 1.0310516 1.0310516 1.0310516 1.0413925 1.0413925 1.0535259 1.0535259 1.2280712 1.2280712 1.2280712 1.2280712 1.7116982 1.7116982 ******************************************************** ------- AmN.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00014: 14 0.592524 0.711035 1.00000000 :BAN00015: 15 0.598691 0.769137 1.00000000 :BAN00016: 16 0.598691 0.769137 1.00000000 :BAN00017: 17 0.774616 0.824140 1.00000000 :BAN00018: 18 0.774616 0.824140 1.00000000 :BAN00019: 19 0.826325 0.910114 0.99914047 :BAN00020: 20 0.826325 0.910114 0.99914047 :BAN00021: 21 0.834370 0.910114 0.99822500 :BAN00022: 22 0.834370 0.910114 0.99822500 :BAN00023: 23 0.900092 0.918460 0.00263453 :BAN00024: 24 0.900092 0.918460 0.00263453 :BAN00025: 25 0.915112 1.006542 0.00000000 :BAN00026: 26 0.915112 1.006542 0.00000000 :BAN00027: 27 0.920699 1.010272 0.00000000 :BAN00028: 28 0.920699 1.010272 0.00000000 :BAN00029: 29 0.942763 1.010272 0.00000000 Energy to separate low and high energystates: 0.40462 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 1.40029 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 22.000 :FER : F E R M I - ENERGY = 0.87511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.5519 0.6020 5.7134 0.0000 0.0000 0.0000 0.3384 0.2791 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9798 -2.6089 5.2951 -0.6536 0.0401 -0.1217 0.0148 -0.0872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0912 0.6128 0.2569 0.6493 0.5619 0.6444 5.6986 0.8382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.565794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7488 3.7099 0.0769 0.0216 0.0000 0.0000 0.0000 0.0520 0.0406 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.7193 -0.1304 0.1004 -0.4572 0.0266 -0.5509 0.0088 -0.6383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0295 0.6542 3.6095 0.6351 0.0503 0.7642 0.0129 0.7693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.063189 :SUM : SUM OF EIGENVALUES = -0.767312209 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmN.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.092756578 Ry :2S 001: 2S -1740.488758738 Ry :2PP001: 2P* -1679.297441412 Ry :2P 001: 2P -1348.626645702 Ry :3S 001: 3S -443.058667776 Ry :3PP001: 3P* -415.372502020 Ry :3P 001: 3P -338.526390800 Ry :3DD001: 3D* -295.509157510 Ry :3D 001: 3D -280.222138128 Ry :4S 001: 4S -114.210647957 Ry :4PP001: 4P* -101.642311322 Ry :4P 001: 4P -81.281231478 Ry :4DD001: 4D* -61.524471044 Ry :4D 001: 4D -57.824110464 Ry :5S 001: 5S -24.861403411 Ry :5PP001: 5P* -19.869848072 Ry :5P 001: 5P -14.857824325 Ry :4FF001: 4F* -31.823316147 Ry :4F 001: 4F -30.832306390 Ry :5DD001: 5D* -7.585103729 Ry :5D 001: 5D -6.836858816 Ry 2.ATOM N 1 CORE STATES :1S 002: 1S -26.790317430 Ry ------- AmN.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4949.930556 0.000000 9559257.952550 9564207.883106 :RTO002: 2 9.147821 0.000000 200.458523 209.606345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.5496311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9461747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.5657936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.06160 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4906653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9459051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.5634296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017705 :DIS : CHARGE DISTANCE ( 0.0017705 for atom 2 spin 1) 0.0010006 :BIG check (qbig,qrms,qtot) 0.590D-03 0.893D-03 0.100D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.73038 DISTAN 0.0006779 :CHARG: CLM CHARGE TOTAL 16.86012 DISTAN 0.0003492 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.189D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.7652 Expected 0.0317 Next 0.0362 All 0.7696 :INFO : Bounds 0.847D-01 0.200D+00 0.276D+01 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 1.895 RED 0.765 PRED 0.032 NEXT 0.036 :INFO : DMIXM and Projections 0.847D-01 0.362D-01 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.789D-03 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.639D-03 |PRATT|= 0.153D-02 ANGLE= 144.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4907710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9458538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.5633752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 102.00000 102.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61152.233611