------- AmC.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.49407E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.81198E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2874748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2874748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1290217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1290217E-02 :DEN : DENSITY INTEGRALS = -22470.901096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.38351 -3.38351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.64949 -3.38351 -1.26597 v5,v5c,v5x -4.64949 -3.38351 -1.26597 :VZERY:v0,v0c,v0x -0.83888 0.00000 -0.83888 v5,v5c,v5x -0.83888 0.00000 -0.83888 :VZERX:v0,v0c,v0x -0.83888 0.00000 -0.83888 v5,v5c,v5x -0.83888 0.00000 -0.83888 ------- AmC.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)= -2.7545 E(BOTTOM)= -2.994 E(TOP)= -2.515 LOCAL ORBITAL :E1_0001: E( 1)= -0.6040 E(BOTTOM)= -1.242 E(TOP)= 0.034 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7725 E(BOTTOM)= 0.555 E(TOP)= 0.990 APW+lo :E2_0001: E( 2)= 0.5400 E(BOTTOM)= 0.540 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2120 E(BOTTOM)= -0.550 E(TOP)= 0.974 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7206654 -0.5810173 -0.5810173 -0.5810173 -0.0019126 :EIG00006: 0.6585712 0.6585712 0.6585712 0.7427631 0.8179798 :EIG00011: 0.8179798 0.8179798 0.9706965 0.9706965 0.9706965 :EIG00016: 1.0255393 1.0255393 1.0255393 1.1540945 1.1540945 :EIG00021: 1.1699884 1.6485802 2.7162254 2.7162254 2.7162254 :EIG00026: 2.7483467 2.7483467 2.7483467 3.0680449 3.0680449 :EIG00031: 3.1643969 3.2729572 3.2729572 3.2729572 3.6486375 :EIG00036: 3.6486375 3.6486375 3.7472234 3.7472234 4.2915930 :EIG00041: 4.2915930 4.2915930 4.3120499 4.3120499 4.3120499 :EIG00046: 4.4531730 4.5569281 4.5569281 4.5569281 4.8691046 :EIG00051: 4.8691046 4.8723734 4.8723734 4.8723734 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.27000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.7206654 -2.7206654 -1.2297904 -1.2297904 -0.3894419 -0.3894419 -0.3894418 -0.3894418 -0.0019126 -0.0019126 0.6454973 0.6454973 0.6454973 0.6454973 0.6678726 0.6678726 0.7200684 0.7200684 0.8257023 0.8257023 0.8257023 0.8257023 0.8261139 0.8261139 0.9574919 0.9574919 0.9574919 0.9574919 0.9887182 0.9887182 1.0256355 1.0256355 1.0256355 1.0256355 1.0365558 1.0365558 1.1568367 1.1568367 1.1568367 1.1568367 1.1699884 1.1699884 1.6492449 1.6492449 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.444399 0.668808 1.00000000 :BAN00013: 13 0.609100 0.679551 1.00000000 :BAN00014: 14 0.609100 0.679551 1.00000000 :BAN00015: 15 0.617612 0.734449 1.00000000 :BAN00016: 16 0.617612 0.734449 1.00000000 :BAN00017: 17 0.717496 0.738412 1.00000000 :BAN00018: 18 0.717496 0.738412 1.00000000 :BAN00019: 19 0.732341 0.825702 0.91604244 :BAN00020: 20 0.732341 0.825702 0.91604244 :BAN00021: 21 0.744988 0.825702 0.58395756 :BAN00022: 22 0.744988 0.825702 0.58395756 :BAN00023: 23 0.814925 0.826114 0.00000000 :BAN00024: 24 0.814925 0.826114 0.00000000 :BAN00025: 25 0.825346 0.957492 0.00000000 :BAN00026: 26 0.825346 0.957492 0.00000000 :BAN00027: 27 0.828969 0.957492 0.00000000 Energy to separate low and high energystates: 0.39440 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.26411 :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 = 21.000 :FER : F E R M I - ENERGY = 0.70872 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.898782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0899 5.4745 0.5418 6.7857 0.0000 0.0000 0.0000 0.3656 0.1891 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: 1.9995 -2.6662 5.3419 -0.7176 0.0783 0.1121 0.0291 0.1428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0904 0.5615 0.1326 0.6366 0.4635 0.6264 6.7565 0.7431 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.716118 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5301 2.0900 0.0647 0.0220 0.0000 0.0000 0.0000 0.0520 0.0273 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: 1.4898 0.0922 0.1023 -0.4284 0.0276 -0.5868 0.0091 -0.6895 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0403 0.6342 1.9877 0.6188 0.0371 0.7324 0.0129 0.7166 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -3.374322188 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.213295836 Ry :2S 001: 2S -1740.614022607 Ry :2PP001: 2P* -1679.421576999 Ry :2P 001: 2P -1348.752014567 Ry :3S 001: 3S -443.190137033 Ry :3PP001: 3P* -415.503622676 Ry :3P 001: 3P -338.657933983 Ry :3DD001: 3D* -295.640191835 Ry :3D 001: 3D -280.353400467 Ry :4S 001: 4S -114.340716291 Ry :4PP001: 4P* -101.772369735 Ry :4P 001: 4P -81.410893825 Ry :4DD001: 4D* -61.654208629 Ry :4D 001: 4D -57.953762492 Ry :5S 001: 5S -24.988128701 Ry :5PP001: 5P* -19.995808616 Ry :5P 001: 5P -14.981029416 Ry :4FF001: 4F* -31.953721287 Ry :4F 001: 4F -30.962649025 Ry :5DD001: 5D* -7.704399288 Ry :5D 001: 5D -6.954758806 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.706240003 Ry :WARNING: K-list has changed ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5015.178609 0.000000 9559259.482904 9564274.661513 :RTO002: 2 5.087854 0.000000 123.832622 128.920476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.3845368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.8978327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.7161179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99849 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8239150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9102507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2658343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.9423654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4169966 :DIS : CHARGE DISTANCE ( 0.9423654 for atom 1 spin 1) 0.6796810 :BIG check (qbig,qrms,qtot) 0.314D+00 0.515D+00 0.680D+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 5.86311 DISTAN 0.2016931 :CHARG: CLM CHARGE TOTAL 16.77838 DISTAN 0.2069595 :REDuction and DMIX in Broyd: 0.3568 0.0714 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8129684 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9349403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2520914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61119.964992 ------- AmC.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.49533E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.80914E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2888986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2888986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1309978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1309978E-02 :DEN : DENSITY INTEGRALS = -22473.991088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.38298 -3.38298 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.65207 -3.38298 -1.26909 v5,v5c,v5x -4.65207 -3.38298 -1.26909 :VZERY:v0,v0c,v0x -0.83879 0.00000 -0.83879 v5,v5c,v5x -0.83879 0.00000 -0.83879 :VZERX:v0,v0c,v0x -0.83879 0.00000 -0.83879 v5,v5c,v5x -0.83879 0.00000 -0.83879 ------- AmC.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)= -2.7370 E(BOTTOM)= -2.978 E(TOP)= -2.496 LOCAL ORBITAL :E1_0001: E( 1)= -0.5900 E(BOTTOM)= -1.230 E(TOP)= 0.050 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5700 E(BOTTOM)= 0.570 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5450 E(BOTTOM)= 0.545 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2040 E(BOTTOM)= -0.556 E(TOP)= 0.964 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.7033274 -0.5684394 -0.5684394 -0.5684394 -0.0053204 :EIG00006: 0.6666792 0.6666792 0.6666792 0.7606976 0.8393253 :EIG00011: 0.8393253 0.8393253 0.9744772 0.9744772 0.9744772 :EIG00016: 1.0341185 1.0341185 1.0341185 1.1587886 1.1587886 :EIG00021: 1.1683772 1.6605086 2.7202102 2.7202102 2.7202102 :EIG00026: 2.7597468 2.7597468 2.7597468 3.0714868 3.0714868 :EIG00031: 3.1665600 3.2796539 3.2796539 3.2796539 3.6859525 :EIG00036: 3.6859525 3.6859525 3.7486584 3.7486584 4.2939502 :EIG00041: 4.2939502 4.2939502 4.3150520 4.3150520 4.3150520 :EIG00046: 4.4550828 4.5585926 4.5585926 4.5585926 4.8696101 :EIG00051: 4.8696101 4.8768249 4.8768249 4.8768249 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.25250000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.7033274 -2.7033274 -1.2147371 -1.2147371 -0.3777351 -0.3777351 -0.3777351 -0.3777351 -0.0053204 -0.0053204 0.6556822 0.6556822 0.6556822 0.6556822 0.6736966 0.6736966 0.7394157 0.7394157 0.8455361 0.8455361 0.8455361 0.8455361 0.8462981 0.8462981 0.9614368 0.9614368 0.9614368 0.9614368 0.9923302 0.9923302 1.0340633 1.0340633 1.0340633 1.0340633 1.0465038 1.0465038 1.1614638 1.1614638 1.1614638 1.1614638 1.1683772 1.1683772 1.6611609 1.6611609 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.443534 0.671689 1.00000000 :BAN00013: 13 0.606926 0.692336 1.00000000 :BAN00014: 14 0.606926 0.692336 1.00000000 :BAN00015: 15 0.615193 0.751935 1.00000000 :BAN00016: 16 0.615193 0.751935 1.00000000 :BAN00017: 17 0.731875 0.758932 1.00000000 :BAN00018: 18 0.731875 0.758932 1.00000000 :BAN00019: 19 0.752765 0.845536 0.89203764 :BAN00020: 20 0.752765 0.845536 0.89203764 :BAN00021: 21 0.765074 0.845536 0.60796236 :BAN00022: 22 0.765074 0.845536 0.60796236 :BAN00023: 23 0.834259 0.846298 0.00000000 :BAN00024: 24 0.834259 0.846298 0.00000000 :BAN00025: 25 0.844415 0.961437 0.00000000 :BAN00026: 26 0.844415 0.961437 0.00000000 :BAN00027: 27 0.848333 0.961437 0.00000000 Energy to separate low and high energystates: 0.39353 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.27750 :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 = 21.000 :FER : F E R M I - ENERGY = 0.75072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.078641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5350 0.6945 5.7487 0.0000 0.0000 0.0000 0.4134 0.2968 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: 1.9986 -2.6497 5.3322 -0.7056 0.0773 0.1078 0.0275 0.1383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.5861 0.2028 0.6426 0.6172 0.6337 5.7211 0.7669 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.242981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5441 2.5879 0.0789 0.0230 0.0000 0.0000 0.0000 0.0543 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: 1.4959 0.0878 0.1050 -0.4205 0.0280 -0.5763 0.0092 -0.6791 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0482 0.6341 2.4830 0.6268 0.0509 0.7195 0.0138 0.7182 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -3.115600469 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.171436454 Ry :2S 001: 2S -1740.572056478 Ry :2PP001: 2P* -1679.379633408 Ry :2P 001: 2P -1348.710052675 Ry :3S 001: 3S -443.148768839 Ry :3PP001: 3P* -415.462150557 Ry :3P 001: 3P -338.616757439 Ry :3DD001: 3D* -295.598693067 Ry :3D 001: 3D -280.311970469 Ry :4S 001: 4S -114.302622821 Ry :4PP001: 4P* -101.734236294 Ry :4P 001: 4P -81.373437777 Ry :4DD001: 4D* -61.616651519 Ry :4D 001: 4D -57.916397136 Ry :5S 001: 5S -24.955411831 Ry :5PP001: 5P* -19.963533609 Ry :5P 001: 5P -14.950304474 Ry :4FF001: 4F* -31.915983459 Ry :4F 001: 4F -30.925010228 Ry :5DD001: 5D* -7.675317709 Ry :5D 001: 5D -6.926254265 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.719540551 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5010.034726 0.000000 9559250.428500 9564260.463226 :RTO002: 2 5.166310 0.000000 123.836700 129.003010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.6778291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0776802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2429808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99849 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8129684 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9349403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2520914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1353253 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0321314 :DIS : CHARGE DISTANCE ( 0.1353253 for atom 1 spin 1) 0.0837283 :BIG check (qbig,qrms,qtot) 0.451D-01 0.695D-01 0.837D-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 5.94216 DISTAN 0.1967581 :CHARG: CLM CHARGE TOTAL 16.77871 DISTAN 0.0280145 :REDuction and DMIX in Broyd: 0.9458 0.1892 :INFO : Dynamic rescale 0.134D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.6964 Expected 1.0000 Next 0.8816 All 0.2444 :INFO : Bounds 0.500D-01 0.200D+00 0.113D+00 0.500D-01 :DIRM : MEMORY 1/8 RESCALE 1.337 RED 0.696 PRED 1.000 NEXT 0.882 :INFO : DMIXM and Projections 0.500D-01 0.882D+00 :DIRP : |BROYD|= 0.102D+00 |PRATT|= 0.961D-01 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.112D+00 |PRATT|= 0.114D+00 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8068582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9397263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2534156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61119.914043 ------- AmC.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.49747E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.81118E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2917835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2917835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1362313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1362313E-02 :DEN : DENSITY INTEGRALS = -22474.666711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.39508 -3.39508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.67100 -3.39508 -1.27592 v5,v5c,v5x -4.67100 -3.39508 -1.27592 :VZERY:v0,v0c,v0x -0.83978 0.00000 -0.83978 v5,v5c,v5x -0.83978 0.00000 -0.83978 :VZERX:v0,v0c,v0x -0.83978 0.00000 -0.83978 v5,v5c,v5x -0.83978 0.00000 -0.83978 ------- AmC.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)= -2.7320 E(BOTTOM)= -2.974 E(TOP)= -2.490 LOCAL ORBITAL :E1_0001: E( 1)= -0.5860 E(BOTTOM)= -1.226 E(TOP)= 0.054 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5750 E(BOTTOM)= 0.575 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5500 E(BOTTOM)= 0.550 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2070 E(BOTTOM)= -0.554 E(TOP)= 0.968 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6983574 -0.5642296 -0.5642296 -0.5642296 -0.0025269 :EIG00006: 0.6707675 0.6707675 0.6707675 0.7656189 0.8448530 :EIG00011: 0.8448530 0.8448530 0.9773115 0.9773115 0.9773115 :EIG00016: 1.0385875 1.0385875 1.0385875 1.1619420 1.1619420 :EIG00021: 1.1711118 1.6633213 2.7232112 2.7232112 2.7232112 :EIG00026: 2.7626469 2.7626469 2.7626469 3.0742442 3.0742442 :EIG00031: 3.1692976 3.2835578 3.2835578 3.2835578 3.6886574 :EIG00036: 3.6886574 3.6886574 3.7519221 3.7519221 4.2967212 :EIG00041: 4.2967212 4.2967212 4.3180390 4.3180390 4.3180390 :EIG00046: 4.4582716 4.5614458 4.5614458 4.5614458 4.8719131 :EIG00051: 4.8719131 4.8794074 4.8794074 4.8794074 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.25000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6983574 -2.6983574 -1.2101235 -1.2101235 -0.3736544 -0.3736544 -0.3736544 -0.3736544 -0.0025269 -0.0025269 0.6599735 0.6599735 0.6599735 0.6599735 0.6775508 0.6775508 0.7445125 0.7445125 0.8509071 0.8509071 0.8509071 0.8509071 0.8516566 0.8516566 0.9642952 0.9642952 0.9642952 0.9642952 0.9951430 0.9951430 1.0385077 1.0385077 1.0385077 1.0385077 1.0511506 1.0511506 1.1646051 1.1646051 1.1646051 1.1646051 1.1711118 1.1711118 1.6639784 1.6639784 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.446223 0.675143 1.00000000 :BAN00013: 13 0.609796 0.696881 1.00000000 :BAN00014: 14 0.609796 0.696881 1.00000000 :BAN00015: 15 0.618057 0.756503 1.00000000 :BAN00016: 16 0.618057 0.756503 1.00000000 :BAN00017: 17 0.736071 0.764247 1.00000000 :BAN00018: 18 0.736071 0.764247 1.00000000 :BAN00019: 19 0.758060 0.850907 0.88830582 :BAN00020: 20 0.758060 0.850907 0.88830582 :BAN00021: 21 0.770159 0.850907 0.61169418 :BAN00022: 22 0.770159 0.850907 0.61169418 :BAN00023: 23 0.839531 0.851657 0.00000000 :BAN00024: 24 0.839531 0.851657 0.00000000 :BAN00025: 25 0.849719 0.964295 0.00000000 :BAN00026: 26 0.849719 0.964295 0.00000000 :BAN00027: 27 0.853657 0.964295 0.00000000 Energy to separate low and high energystates: 0.39622 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.28204 :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 = 21.000 :FER : F E R M I - ENERGY = 0.75708 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.986156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0927 5.5422 0.7155 5.6275 0.0000 0.0000 0.0000 0.4201 0.3115 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: 1.9986 -2.6447 5.3308 -0.7015 0.0773 0.1107 0.0274 0.1412 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0941 0.6041 0.2114 0.6359 0.6382 0.6336 5.6001 0.7721 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.297096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5450 2.6387 0.0812 0.0231 0.0000 0.0000 0.0000 0.0549 0.0425 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: 1.4958 0.0906 0.1053 -0.4165 0.0280 -0.5720 0.0092 -0.6747 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0492 0.6338 2.5335 0.6311 0.0532 0.7093 0.0140 0.7158 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -2.958713422 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.164020951 Ry :2S 001: 2S -1740.564479660 Ry :2PP001: 2P* -1679.372096024 Ry :2P 001: 2P -1348.702475679 Ry :3S 001: 3S -443.141029821 Ry :3PP001: 3P* -415.454418733 Ry :3P 001: 3P -338.609023075 Ry :3DD001: 3D* -295.590961441 Ry :3D 001: 3D -280.304234528 Ry :4S 001: 4S -114.295044951 Ry :4PP001: 4P* -101.726657630 Ry :4P 001: 4P -81.365899909 Ry :4DD001: 4D* -61.609107915 Ry :4D 001: 4D -57.908864801 Ry :5S 001: 5S -24.948230013 Ry :5PP001: 5P* -19.956402493 Ry :5P 001: 5P -14.943352534 Ry :4FF001: 4F* -31.908415671 Ry :4F 001: 4F -30.917448659 Ry :5DD001: 5D* -7.668583365 Ry :5D 001: 5D -6.919596829 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.714969257 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5008.977400 0.000000 9559249.911962 9564258.889363 :RTO002: 2 5.169334 0.000000 123.834979 129.004313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7161909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9851931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2970959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8068582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9397263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2534156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0451581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0415669 :DIS : CHARGE DISTANCE ( 0.0451581 for atom 1 spin 1) 0.0433625 :BIG check (qbig,qrms,qtot) 0.151D-01 0.307D-01 0.434D-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 6.11675 DISTAN 0.1870542 :CHARG: CLM CHARGE TOTAL 16.77877 DISTAN 0.0133690 :REDuction and DMIX in Broyd: 0.9986 0.1997 :INFO : Dynamic rescale 0.105D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7522 Expected 0.8816 Next 0.4423 All 0.7956 :INFO : Bounds 0.628D-01 0.200D+00 0.226D+00 0.628D-01 :DIRM : MEMORY 2/8 RESCALE 1.054 RED 0.752 PRED 0.882 NEXT 0.442 :INFO : DMIXM and Projections 0.628D-01 0.442D+00 :DIRP : |BROYD|= 0.102D+01 |PRATT|= 0.905D-01 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.110D+01 |PRATT|= 0.978D-01 ANGLE= 3.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7469383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9654236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2876381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61119.843999 ------- AmC.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.52479E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84277E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3224443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3224443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2564659E-02 :DEN : DENSITY INTEGRALS = -22479.102673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.56118 -3.56118 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.91603 -3.56118 -1.35485 v5,v5c,v5x -4.91603 -3.56118 -1.35485 :VZERY:v0,v0c,v0x -0.85198 0.00000 -0.85198 v5,v5c,v5x -0.85198 0.00000 -0.85198 :VZERX:v0,v0c,v0x -0.85198 0.00000 -0.85198 v5,v5c,v5x -0.85198 0.00000 -0.85198 ------- AmC.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)= -2.6915 E(BOTTOM)= -2.934 E(TOP)= -2.449 LOCAL ORBITAL :E1_0001: E( 1)= -0.5490 E(BOTTOM)= -1.192 E(TOP)= 0.094 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)= 0.5800 E(BOTTOM)= 0.580 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5100 E(BOTTOM)= -0.510 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6578244 -0.5266093 -0.5266093 -0.5266093 0.0390051 :EIG00006: 0.7135418 0.7135418 0.7135418 0.8048779 0.8872593 :EIG00011: 0.8872593 0.8872593 1.0099755 1.0099755 1.0099755 :EIG00016: 1.0856193 1.0856193 1.0856193 1.1973495 1.1973495 :EIG00021: 1.2096853 1.6948133 2.7582282 2.7582282 2.7582282 :EIG00026: 2.7988441 2.7988441 2.7988441 3.1069487 3.1069487 :EIG00031: 3.2037037 3.3343733 3.3343733 3.3343733 3.7235769 :EIG00036: 3.7235769 3.7235769 3.7944065 3.7944065 4.3320654 :EIG00041: 4.3320654 4.3320654 4.3538913 4.3538913 4.3538913 :EIG00046: 4.5060303 4.5972651 4.5972651 4.5972651 4.9025081 :EIG00051: 4.9025081 4.9145317 4.9145317 4.9145317 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6578244 -2.6578244 -1.1710674 -1.1710674 -0.3364482 -0.3364482 -0.3364482 -0.3364482 0.0390051 0.0390051 0.7026615 0.7026615 0.7026615 0.7026615 0.7205212 0.7205212 0.7845751 0.7845751 0.8932805 0.8932805 0.8934818 0.8934818 0.8934818 0.8934818 0.9970573 0.9970573 0.9970573 0.9970573 1.0277511 1.0277511 1.0854829 1.0854829 1.0854829 1.0854829 1.0977446 1.0977446 1.1999495 1.1999495 1.1999495 1.1999495 1.2096853 1.2096853 1.6954892 1.6954892 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.483177 0.717054 1.00000000 :BAN00013: 13 0.650678 0.739381 1.00000000 :BAN00014: 14 0.650678 0.739381 1.00000000 :BAN00015: 15 0.659179 0.796447 1.00000000 :BAN00016: 16 0.659179 0.796447 1.00000000 :BAN00017: 17 0.772771 0.805797 1.00000000 :BAN00018: 18 0.772771 0.805797 1.00000000 :BAN00019: 19 0.799825 0.893281 0.87978818 :BAN00020: 20 0.799825 0.893281 0.87978818 :BAN00021: 21 0.810710 0.893482 0.62021182 :BAN00022: 22 0.810710 0.893482 0.62021182 :BAN00023: 23 0.881097 0.893482 0.00000000 :BAN00024: 24 0.881097 0.893482 0.00000000 :BAN00025: 25 0.892037 0.997057 0.00000000 :BAN00026: 26 0.892037 0.997057 0.00000000 :BAN00027: 27 0.895819 0.997057 0.00000000 Energy to separate low and high energystates: 0.43318 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.32266 :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 = 21.000 :FER : F E R M I - ENERGY = 0.79350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.095690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0931 5.5301 0.7185 5.7461 0.0000 0.0000 0.0000 0.4169 0.3183 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: 1.9992 -2.6030 5.3285 -0.6639 0.0788 0.1546 0.0277 0.1862 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6577 0.2017 0.6863 0.6397 0.6771 5.7184 0.8105 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.168733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5356 2.5172 0.0833 0.0235 0.0000 0.0000 0.0000 0.0545 0.0456 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: 1.4870 0.1342 0.1052 -0.3759 0.0281 -0.5340 0.0092 -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: 0.0486 0.6724 2.4120 0.6691 0.0551 0.7664 0.0143 0.7634 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -1.255916907 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.126460277 Ry :2S 001: 2S -1740.524972551 Ry :2PP001: 2P* -1679.333067156 Ry :2P 001: 2P -1348.662960277 Ry :3S 001: 3S -443.098622626 Ry :3PP001: 3P* -415.412246301 Ry :3P 001: 3P -338.566413125 Ry :3DD001: 3D* -295.548826356 Ry :3D 001: 3D -280.261949984 Ry :4S 001: 4S -114.250209280 Ry :4PP001: 4P* -101.681866647 Ry :4P 001: 4P -81.320699300 Ry :4DD001: 4D* -61.563971790 Ry :4D 001: 4D -57.863609349 Ry :5S 001: 5S -24.901043325 Ry :5PP001: 5P* -19.909251541 Ry :5P 001: 5P -14.896342648 Ry :4FF001: 4F* -31.863217539 Ry :4F 001: 4F -30.872193942 Ry :5DD001: 5D* -7.622060347 Ry :5D 001: 5D -6.873250686 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.639070194 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.843948 0.000000 9559255.822181 9564258.666129 :RTO002: 2 5.095225 0.000000 123.809145 128.904370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7350261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0947192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1687326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7469383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9654236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2876381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0972174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0898447 :DIS : CHARGE DISTANCE ( 0.0972174 for atom 1 spin 1) 0.0935311 :BIG check (qbig,qrms,qtot) 0.324D-01 0.662D-01 0.935D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.53925 DISTAN 0.0581938 :CHARG: CLM CHARGE TOTAL 16.77897 DISTAN 0.0251197 :REDuction and DMIX in Broyd: 0.9294 0.1859 :INFO : Dynamic rescale 0.116D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.3467 Expected 0.4423 Next 0.5530 All 0.7163 :INFO : Bounds 0.877D-01 0.200D+00 0.181D+00 0.877D-01 :DIRM : MEMORY 3/8 RESCALE 1.164 RED 1.347 PRED 0.442 NEXT 0.553 :INFO : DMIXM and Projections 0.877D-01 0.553D+00 :DIRP : |BROYD|= 0.138D+00 |PRATT|= 0.434D-01 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.147D+00 |PRATT|= 0.107D+00 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7432592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9723191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2844217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.987022 ------- AmC.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.52885E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.84587E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3247894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3247894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2731110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2731110E-02 :DEN : DENSITY INTEGRALS = -22479.766051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.58395 -3.58395 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.94727 -3.58395 -1.36331 v5,v5c,v5x -4.94727 -3.58395 -1.36331 :VZERY:v0,v0c,v0x -0.85350 0.00000 -0.85350 v5,v5c,v5x -0.85350 0.00000 -0.85350 :VZERX:v0,v0c,v0x -0.85350 0.00000 -0.85350 v5,v5c,v5x -0.85350 0.00000 -0.85350 ------- AmC.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)= -2.6850 E(BOTTOM)= -2.928 E(TOP)= -2.442 LOCAL ORBITAL :E1_0001: E( 1)= -0.5430 E(BOTTOM)= -1.186 E(TOP)= 0.100 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6250 E(BOTTOM)= 0.625 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 C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5080 E(BOTTOM)= -0.508 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6513612 -0.5207717 -0.5207717 -0.5207717 0.0418644 :EIG00006: 0.7181760 0.7181760 0.7181760 0.8111214 0.8940047 :EIG00011: 0.8940047 0.8940047 1.0144569 1.0144569 1.0144569 :EIG00016: 1.0901069 1.0901069 1.0901069 1.2019964 1.2019964 :EIG00021: 1.2129643 1.6990716 2.7625042 2.7625042 2.7625042 :EIG00026: 2.8028904 2.8028904 2.8028904 3.1113339 3.1113339 :EIG00031: 3.2078275 3.3385791 3.3385791 3.3385791 3.7269499 :EIG00036: 3.7269499 3.7269499 3.7983913 3.7983913 4.3362764 :EIG00041: 4.3362764 4.3362764 4.3585754 4.3585754 4.3585754 :EIG00046: 4.5100114 4.6016219 4.6016219 4.6016219 4.9065315 :EIG00051: 4.9065315 4.9183611 4.9183611 4.9183611 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6513612 -2.6513612 -1.1648820 -1.1648820 -0.3307349 -0.3307349 -0.3307349 -0.3307349 0.0418644 0.0418644 0.7075971 0.7075971 0.7075971 0.7075971 0.7247849 0.7247849 0.7909407 0.7909407 0.8999012 0.8999012 0.8999762 0.8999762 0.8999762 0.8999762 1.0015655 1.0015655 1.0015655 1.0015655 1.0322047 1.0322047 1.0899385 1.0899385 1.0899385 1.0899385 1.1025855 1.1025855 1.2045853 1.2045853 1.2045853 1.2045853 1.2129643 1.2129643 1.6997528 1.6997528 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.486667 0.720843 1.00000000 :BAN00013: 13 0.653840 0.744678 1.00000000 :BAN00014: 14 0.653840 0.744678 1.00000000 :BAN00015: 15 0.662288 0.802540 1.00000000 :BAN00016: 16 0.662288 0.802540 1.00000000 :BAN00017: 17 0.778200 0.812340 1.00000000 :BAN00018: 18 0.778200 0.812340 1.00000000 :BAN00019: 19 0.806444 0.899901 0.87577138 :BAN00020: 20 0.806444 0.899901 0.87577138 :BAN00021: 21 0.817087 0.899976 0.62422862 :BAN00022: 22 0.817087 0.899976 0.62422862 :BAN00023: 23 0.887641 0.899976 0.00000000 :BAN00024: 24 0.887641 0.899976 0.00000000 :BAN00025: 25 0.898587 1.001566 0.00000000 :BAN00026: 26 0.898587 1.001566 0.00000000 :BAN00027: 27 0.902375 1.001566 0.00000000 Energy to separate low and high energystates: 0.43667 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.32847 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.017353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0930 5.5374 0.7316 5.6474 0.0000 0.0000 0.0000 0.4212 0.3275 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: 1.9990 -2.5967 5.3269 -0.6581 0.0785 0.1572 0.0275 0.1887 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0940 0.6652 0.2105 0.6873 0.6531 0.6773 5.6199 0.8171 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.220858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5377 2.5658 0.0847 0.0237 0.0000 0.0000 0.0000 0.0550 0.0468 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: 1.4884 0.1369 0.1057 -0.3709 0.0282 -0.5284 0.0092 -0.6323 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0493 0.6751 2.4601 0.6751 0.0565 0.7581 0.0145 0.7624 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -1.047862547 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.120140387 Ry :2S 001: 2S -1740.518383628 Ry :2PP001: 2P* -1679.326542314 Ry :2P 001: 2P -1348.656370329 Ry :3S 001: 3S -443.091680785 Ry :3PP001: 3P* -415.405331768 Ry :3P 001: 3P -338.559450373 Ry :3DD001: 3D* -295.541914401 Ry :3D 001: 3D -280.255020870 Ry :4S 001: 4S -114.243028493 Ry :4PP001: 4P* -101.674690440 Ry :4P 001: 4P -81.313479818 Ry :4DD001: 4D* -61.556757138 Ry :4D 001: 4D -57.856381734 Ry :5S 001: 5S -24.893558874 Ry :5PP001: 5P* -19.901769594 Ry :5P 001: 5P -14.888872662 Ry :4FF001: 4F* -31.855989398 Ry :4F 001: 4F -30.864959777 Ry :5DD001: 5D* -7.614653451 Ry :5D 001: 5D -6.865867084 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.639038439 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5001.632173 0.000000 9559256.551031 9564258.183204 :RTO002: 2 5.107752 0.000000 123.810788 128.918540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7612336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0163801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2208577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7432592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9723191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2844217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0367990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0497292 :DIS : CHARGE DISTANCE ( 0.0497292 for atom 2 spin 1) 0.0432641 :BIG check (qbig,qrms,qtot) 0.166D-01 0.309D-01 0.433D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.85431 DISTAN 0.0426075 :CHARG: CLM CHARGE TOTAL 16.77888 DISTAN 0.0113117 :REDuction and DMIX in Broyd: 1.0171 0.2000 :INFO : Dynamic rescale 0.118D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6078 Expected 0.5530 Next 0.1864 All 0.5096 :INFO : Bounds 0.172D+00 0.200D+00 0.536D+00 0.172D+00 :DIRM : MEMORY 4/8 RESCALE 1.185 RED 0.608 PRED 0.553 NEXT 0.186 :INFO : DMIXM and Projections 0.172D+00 0.186D+00 :DIRP : |BROYD|= 0.355D+00 |PRATT|= 0.635D-01 ANGLE= 3.1 DEGREES :DIRB : |BROYD|= 0.387D+00 |PRATT|= 0.107D+00 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7457200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9851467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2691333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.887468 ------- AmC.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54026E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85406E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3278116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3278116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3188886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3188886E-02 :DEN : DENSITY INTEGRALS = -22480.638020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.64938 -3.64938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03253 -3.64938 -1.38315 v5,v5c,v5x -5.03253 -3.64938 -1.38315 :VZERY:v0,v0c,v0x -0.85790 0.00000 -0.85790 v5,v5c,v5x -0.85790 0.00000 -0.85790 :VZERX:v0,v0c,v0x -0.85790 0.00000 -0.85790 v5,v5c,v5x -0.85790 0.00000 -0.85790 ------- AmC.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)= -2.6725 E(BOTTOM)= -2.916 E(TOP)= -2.429 LOCAL ORBITAL :E1_0001: E( 1)= -0.5310 E(BOTTOM)= -1.174 E(TOP)= 0.112 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6386208 -0.5082863 -0.5082863 -0.5082863 0.0471359 :EIG00006: 0.7264976 0.7264976 0.7264976 0.8231658 0.9063480 :EIG00011: 0.9063480 0.9063480 1.0256445 1.0256445 1.0256445 :EIG00016: 1.0971642 1.0971642 1.0971642 1.2129961 1.2129961 :EIG00021: 1.2199363 1.7099731 2.7722131 2.7722131 2.7722131 :EIG00026: 2.8130688 2.8130688 2.8130688 3.1221955 3.1221955 :EIG00031: 3.2178694 3.3468369 3.3468369 3.3468369 3.7370608 :EIG00036: 3.7370608 3.7370608 3.8063210 3.8063210 4.3461882 :EIG00041: 4.3461882 4.3461882 4.3703067 4.3703067 4.3703067 :EIG00046: 4.5184026 4.6124818 4.6124818 4.6124818 4.9174512 :EIG00051: 4.9174512 4.9281913 4.9281913 4.9281913 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg RELATIVISTIC LOs: on atom 1 e( 1 )= -1.19000000000008 SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6386208 -2.6386208 -1.1522185 -1.1522185 -0.3183568 -0.3183568 -0.3183568 -0.3183568 0.0471359 0.0471359 0.7165154 0.7165154 0.7165154 0.7165154 0.7323522 0.7323522 0.8030424 0.8030424 0.9117983 0.9117983 0.9117983 0.9117983 0.9121839 0.9121839 1.0127825 1.0127825 1.0127825 1.0127825 1.0433535 1.0433535 1.0969537 1.0969537 1.0969537 1.0969537 1.1104222 1.1104222 1.2155757 1.2155757 1.2155757 1.2155757 1.2199363 1.2199363 1.7106563 1.7106563 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.494548 0.727728 1.00000000 :BAN00013: 13 0.660038 0.754246 1.00000000 :BAN00014: 14 0.660038 0.754246 1.00000000 :BAN00015: 15 0.668312 0.814481 1.00000000 :BAN00016: 16 0.668312 0.814481 1.00000000 :BAN00017: 17 0.789798 0.824555 1.00000000 :BAN00018: 18 0.789798 0.824555 1.00000000 :BAN00019: 19 0.818734 0.911798 0.87090544 :BAN00020: 20 0.818734 0.911798 0.87090544 :BAN00021: 21 0.829228 0.911798 0.62909456 :BAN00022: 22 0.829228 0.911798 0.62909456 :BAN00023: 23 0.899883 0.912184 0.00000000 :BAN00024: 24 0.899883 0.912184 0.00000000 :BAN00025: 25 0.910784 1.012782 0.00000000 :BAN00026: 26 0.910784 1.012782 0.00000000 :BAN00027: 27 0.914521 1.012782 0.00000000 Energy to separate low and high energystates: 0.44455 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33975 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80971 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.937481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5406 0.7307 5.5657 0.0000 0.0000 0.0000 0.4199 0.3275 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: 1.9985 -2.5848 5.3248 -0.6459 0.0775 0.1613 0.0270 0.1927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6657 0.2158 0.6897 0.6532 0.6861 5.5386 0.8315 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.296492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5429 2.6360 0.0850 0.0236 0.0000 0.0000 0.0000 0.0551 0.0471 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: 1.4938 0.1411 0.1065 -0.3611 0.0283 -0.5170 0.0092 -0.6210 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0490 0.6761 2.5295 0.6827 0.0568 0.7696 0.0144 0.7738 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.630733227 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.114088805 Ry :2S 001: 2S -1740.511767489 Ry :2PP001: 2P* -1679.320056080 Ry :2P 001: 2P -1348.649751129 Ry :3S 001: 3S -443.084267828 Ry :3PP001: 3P* -415.397990543 Ry :3P 001: 3P -338.551963653 Ry :3DD001: 3D* -295.534578770 Ry :3D 001: 3D -280.247639947 Ry :4S 001: 4S -114.234537356 Ry :4PP001: 4P* -101.666214810 Ry :4P 001: 4P -81.304771420 Ry :4DD001: 4D* -61.548073850 Ry :4D 001: 4D -57.847628950 Ry :5S 001: 5S -24.882996779 Ry :5PP001: 5P* -19.891080449 Ry :5P 001: 5P -14.877746475 Ry :4FF001: 4F* -31.847304744 Ry :4F 001: 4F -30.856241216 Ry :5DD001: 5D* -7.603174046 Ry :5D 001: 5D -6.854267918 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649184330 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5000.450205 0.000000 9559260.365179 9564260.815385 :RTO002: 2 5.145648 0.000000 123.821690 128.967338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7654837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9365090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2964920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7457200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9851467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2691333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0515901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0213647 :DIS : CHARGE DISTANCE ( 0.0515901 for atom 1 spin 1) 0.0364774 :BIG check (qbig,qrms,qtot) 0.172D-01 0.279D-01 0.365D-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 9.65146 DISTAN 0.0022972 :CHARG: CLM CHARGE TOTAL 16.77832 DISTAN 0.0110962 :REDuction and DMIX in Broyd: 1.0296 0.2000 :INFO : Dynamic rescale 0.132D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6947 Expected 0.1864 Next 0.0982 All 0.7580 :INFO : Bounds 0.227D+00 0.200D+00 0.102D+01 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 1.323 RED 0.695 PRED 0.186 NEXT 0.098 :INFO : DMIXM and Projections 0.200D+00 0.982D-01 :DIRP : |BROYD|= 0.139D-01 |PRATT|= 0.444D-02 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.291D-01 |PRATT|= 0.982D-01 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7474978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9844225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2680798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.684339 ------- AmC.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54083E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85449E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3284038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3284038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220621E-02 :DEN : DENSITY INTEGRALS = -22480.470877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65309 -3.65309 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.03682 -3.65309 -1.38372 v5,v5c,v5x -5.03682 -3.65309 -1.38372 :VZERY:v0,v0c,v0x -0.85816 0.00000 -0.85816 v5,v5c,v5x -0.85816 0.00000 -0.85816 :VZERX:v0,v0c,v0x -0.85816 0.00000 -0.85816 v5,v5c,v5x -0.85816 0.00000 -0.85816 ------- AmC.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)= -2.6730 E(BOTTOM)= -2.916 E(TOP)= -2.430 LOCAL ORBITAL :E1_0001: E( 1)= -0.5310 E(BOTTOM)= -1.174 E(TOP)= 0.112 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6392770 -0.5085964 -0.5085964 -0.5085964 0.0471161 :EIG00006: 0.7260340 0.7260340 0.7260340 0.8224882 0.9053786 :EIG00011: 0.9053786 0.9053786 1.0259095 1.0259095 1.0259095 :EIG00016: 1.0964119 1.0964119 1.0964119 1.2131077 1.2131077 :EIG00021: 1.2200385 1.7101564 2.7722846 2.7722846 2.7722846 :EIG00026: 2.8132627 2.8132627 2.8132627 3.1224628 3.1224628 :EIG00031: 3.2180986 3.3466606 3.3466606 3.3466606 3.7372047 :EIG00036: 3.7372047 3.7372047 3.8062439 3.8062439 4.3464102 :EIG00041: 4.3464102 4.3464102 4.3705997 4.3705997 4.3705997 :EIG00046: 4.5183587 4.6127891 4.6127891 4.6127891 4.9179648 :EIG00051: 4.9179648 4.9285230 4.9285230 4.9285230 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6392770 -2.6392770 -1.1526898 -1.1526898 -0.3186130 -0.3186130 -0.3186130 -0.3186130 0.0471161 0.0471161 0.7159856 0.7159856 0.7159856 0.7159856 0.7319617 0.7319617 0.8022819 0.8022819 0.9108755 0.9108755 0.9108755 0.9108755 0.9112928 0.9112928 1.0130376 1.0130376 1.0130376 1.0130376 1.0436269 1.0436269 1.0962108 1.0962108 1.0962108 1.0962108 1.1096306 1.1096306 1.2156923 1.2156923 1.2156923 1.2156923 1.2200385 1.2200385 1.7108375 1.7108375 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.494708 0.727499 1.00000000 :BAN00013: 13 0.660034 0.753630 1.00000000 :BAN00014: 14 0.660034 0.753630 1.00000000 :BAN00015: 15 0.668302 0.813846 1.00000000 :BAN00016: 16 0.668302 0.813846 1.00000000 :BAN00017: 17 0.789550 0.823679 1.00000000 :BAN00018: 18 0.789550 0.823679 1.00000000 :BAN00019: 19 0.817817 0.910875 0.87237571 :BAN00020: 20 0.817817 0.910875 0.87237571 :BAN00021: 21 0.828437 0.910875 0.62762429 :BAN00022: 22 0.828437 0.910875 0.62762429 :BAN00023: 23 0.899033 0.911293 0.00000000 :BAN00024: 24 0.899033 0.911293 0.00000000 :BAN00025: 25 0.909915 1.013038 0.00000000 :BAN00026: 26 0.909915 1.013038 0.00000000 :BAN00027: 27 0.913675 1.013038 0.00000000 Energy to separate low and high energystates: 0.44471 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33910 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.938106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5414 0.7292 5.5670 0.0000 0.0000 0.0000 0.4204 0.3255 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: 1.9985 -2.5855 5.3253 -0.6462 0.0774 0.1612 0.0271 0.1925 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6537 0.2161 0.6917 0.6518 0.6899 5.5400 0.8304 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.300240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5432 2.6398 0.0847 0.0236 0.0000 0.0000 0.0000 0.0552 0.0468 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: 1.4941 0.1410 0.1064 -0.3614 0.0282 -0.5170 0.0092 -0.6207 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0490 0.6836 2.5334 0.6832 0.0565 0.7734 0.0144 0.7743 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.648479100 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.115988716 Ry :2S 001: 2S -1740.513702269 Ry :2PP001: 2P* -1679.321978865 Ry :2P 001: 2P -1348.651686148 Ry :3S 001: 3S -443.086314873 Ry :3PP001: 3P* -415.400028047 Ry :3P 001: 3P -338.554020373 Ry :3DD001: 3D* -295.536611948 Ry :3D 001: 3D -280.249679499 Ry :4S 001: 4S -114.236681899 Ry :4PP001: 4P* -101.668356991 Ry :4P 001: 4P -81.306916816 Ry :4DD001: 4D* -61.550214382 Ry :4D 001: 4D -57.849769076 Ry :5S 001: 5S -24.884928678 Ry :5PP001: 5P* -19.892977743 Ry :5P 001: 5P -14.879522792 Ry :4FF001: 4F* -31.849441254 Ry :4F 001: 4F -30.858377707 Ry :5DD001: 5D* -7.604812566 Ry :5D 001: 5D -6.855858450 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.650819216 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5001.253048 0.000000 9559260.597307 9564261.850355 :RTO002: 2 5.148276 0.000000 123.823071 128.971347 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7611010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9371347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3002399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7474978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9844225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2680798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0462388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0244817 :DIS : CHARGE DISTANCE ( 0.0462388 for atom 1 spin 1) 0.0353603 :BIG check (qbig,qrms,qtot) 0.154D-01 0.262D-01 0.354D-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 9.68001 DISTAN 0.0016757 :CHARG: CLM CHARGE TOTAL 16.77826 DISTAN 0.0103271 :REDuction and DMIX in Broyd: 1.0317 0.2000 :INFO : Dynamic rescale 0.145D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.8362 Expected 0.0982 Next 0.0671 All 0.9303 :INFO : Bounds 0.215D+00 0.200D+00 0.149D+01 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.446 RED 0.836 PRED 0.098 NEXT 0.067 :INFO : DMIXM and Projections 0.200D+00 0.671D-01 :DIRP : |BROYD|= 0.166D-01 |PRATT|= 0.354D-02 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.413D-01 |PRATT|= 0.913D-01 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7474397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2710541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.693562 ------- AmC.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54113E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85546E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3297108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3297108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3275058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3275058E-02 :DEN : DENSITY INTEGRALS = -22480.206254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65635 -3.65635 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04094 -3.65635 -1.38459 v5,v5c,v5x -5.04094 -3.65635 -1.38459 :VZERY:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 :VZERX:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410636 -0.5097735 -0.5097735 -0.5097735 0.0482652 :EIG00006: 0.7256965 0.7256965 0.7256965 0.8207438 0.9031450 :EIG00011: 0.9031450 0.9031450 1.0259376 1.0259376 1.0259376 :EIG00016: 1.0959723 1.0959723 1.0959723 1.2130015 1.2130015 :EIG00021: 1.2209177 1.7100259 2.7723022 2.7723022 2.7723022 :EIG00026: 2.8135581 2.8135581 2.8135581 3.1225360 3.1225360 :EIG00031: 3.2183446 3.3473760 3.3473760 3.3473760 3.7373581 :EIG00036: 3.7373581 3.7373581 3.8066960 3.8066960 4.3466863 :EIG00041: 4.3466863 4.3466863 4.3707453 4.3707453 4.3707453 :EIG00046: 4.5187179 4.6131417 4.6131417 4.6131417 4.9184564 :EIG00051: 4.9184564 4.9291119 4.9291119 4.9291119 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410636 -2.6410636 -1.1541842 -1.1541842 -0.3196763 -0.3196763 -0.3196763 -0.3196763 0.0482652 0.0482652 0.7153820 0.7153820 0.7153820 0.7153820 0.7319429 0.7319429 0.8003979 0.8003979 0.9088573 0.9088573 0.9088573 0.9088573 0.9091917 0.9091917 1.0130428 1.0130428 1.0130428 1.0130428 1.0436786 1.0436786 1.0957951 1.0957951 1.0957951 1.0957951 1.1089211 1.1089211 1.2155954 1.2155954 1.2155954 1.2155954 1.2209177 1.2209177 1.7107033 1.7107033 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495444 0.727892 1.00000000 :BAN00013: 13 0.660986 0.752704 1.00000000 :BAN00014: 14 0.660986 0.752704 1.00000000 :BAN00015: 15 0.669291 0.812261 1.00000000 :BAN00016: 16 0.669291 0.812261 1.00000000 :BAN00017: 17 0.788600 0.821625 1.00000000 :BAN00018: 18 0.788600 0.821625 1.00000000 :BAN00019: 19 0.815700 0.908857 0.87600513 :BAN00020: 20 0.815700 0.908857 0.87600513 :BAN00021: 21 0.826548 0.908857 0.62399487 :BAN00022: 22 0.826548 0.908857 0.62399487 :BAN00023: 23 0.897020 0.909192 0.00000000 :BAN00024: 24 0.897020 0.909192 0.00000000 :BAN00025: 25 0.907911 1.013043 0.00000000 :BAN00026: 26 0.907911 1.013043 0.00000000 :BAN00027: 27 0.911719 1.013043 0.00000000 Energy to separate low and high energystates: 0.44544 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33768 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80797 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.989404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5401 0.7185 5.6301 0.0000 0.0000 0.0000 0.4154 0.3194 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: 1.9986 -2.5871 5.3266 -0.6472 0.0776 0.1625 0.0272 0.1939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6780 0.2135 0.6917 0.6409 0.6869 5.6029 0.8237 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.264977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5418 2.6073 0.0833 0.0236 0.0000 0.0000 0.0000 0.0544 0.0458 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: 1.4932 0.1423 0.1060 -0.3619 0.0282 -0.5178 0.0092 -0.6215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6784 2.5013 0.6825 0.0551 0.7710 0.0144 0.7690 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684011099 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.118638048 Ry :2S 001: 2S -1740.516492751 Ry :2PP001: 2P* -1679.324729511 Ry :2P 001: 2P -1348.654477517 Ry :3S 001: 3S -443.089428411 Ry :3PP001: 3P* -415.403112997 Ry :3P 001: 3P -338.557164122 Ry :3DD001: 3D* -295.539687986 Ry :3D 001: 3D -280.252774296 Ry :4S 001: 4S -114.240168339 Ry :4PP001: 4P* -101.671836484 Ry :4P 001: 4P -81.310446024 Ry :4DD001: 4D* -61.553729794 Ry :4D 001: 4D -57.853296926 Ry :5S 001: 5S -24.888424899 Ry :5PP001: 5P* -19.896438064 Ry :5P 001: 5P -14.882856495 Ry :4FF001: 4F* -31.852947597 Ry :4F 001: 4F -30.861890402 Ry :5DD001: 5D* -7.607979213 Ry :5D 001: 5D -6.858966540 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.648108712 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.920271 0.000000 9559260.317831 9564263.238102 :RTO002: 2 5.139694 0.000000 123.822526 128.962221 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7450632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9884343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2649769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7474397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2710541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0046167 :DIS : CHARGE DISTANCE ( 0.0066535 for atom 1 spin 1) 0.0056351 :BIG check (qbig,qrms,qtot) 0.222D-02 0.405D-02 0.564D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.71271 DISTAN 0.0004757 :CHARG: CLM CHARGE TOTAL 16.77826 DISTAN 0.0017069 :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.155D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.2323 Expected 0.0671 Next 0.3002 All 0.1656 :INFO : Bounds 0.400D+00 0.200D+00 0.333D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 1.553 RED 0.232 PRED 0.067 NEXT 0.300 :INFO : DMIXM and Projections 0.200D+00 0.300D+00 :DIRP : |BROYD|= 0.486D-02 |PRATT|= 0.108D-02 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.818D-02 |PRATT|= 0.151D-01 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7479794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.713422 ------- AmC.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54106E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85526E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3278093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3278093E-02 :DEN : DENSITY INTEGRALS = -22480.228321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65606 -3.65606 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04031 -3.65606 -1.38426 v5,v5c,v5x -5.04031 -3.65606 -1.38426 :VZERY:v0,v0c,v0x -0.85835 0.00000 -0.85835 v5,v5c,v5x -0.85835 0.00000 -0.85835 :VZERX:v0,v0c,v0x -0.85835 0.00000 -0.85835 v5,v5c,v5x -0.85835 0.00000 -0.85835 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410459 -0.5097911 -0.5097911 -0.5097911 0.0479278 :EIG00006: 0.7255121 0.7255121 0.7255121 0.8207984 0.9031998 :EIG00011: 0.9031998 0.9031998 1.0258615 1.0258615 1.0258615 :EIG00016: 1.0957389 1.0957389 1.0957389 1.2128924 1.2128924 :EIG00021: 1.2206582 1.7099637 2.7721786 2.7721786 2.7721786 :EIG00026: 2.8134124 2.8134124 2.8134124 3.1224449 3.1224449 :EIG00031: 3.2182030 3.3470477 3.3470477 3.3470477 3.7372158 :EIG00036: 3.7372158 3.7372158 3.8064373 3.8064373 4.3465432 :EIG00041: 4.3465432 4.3465432 4.3706308 4.3706308 4.3706308 :EIG00046: 4.5185015 4.6130093 4.6130093 4.6130093 4.9183592 :EIG00051: 4.9183592 4.9289372 4.9289372 4.9289372 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410459 -2.6410459 -1.1541825 -1.1541825 -0.3197017 -0.3197017 -0.3197017 -0.3197017 0.0479278 0.0479278 0.7152302 0.7152302 0.7152302 0.7152302 0.7317184 0.7317184 0.8004555 0.8004555 0.9088838 0.9088838 0.9088838 0.9088838 0.9092438 0.9092438 1.0129676 1.0129676 1.0129676 1.0129676 1.0436007 1.0436007 1.0955601 1.0955601 1.0955601 1.0955601 1.1087257 1.1087257 1.2154863 1.2154863 1.2154863 1.2154863 1.2206582 1.2206582 1.7106413 1.7106413 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495220 0.727640 1.00000000 :BAN00013: 13 0.660678 0.752598 1.00000000 :BAN00014: 14 0.660678 0.752598 1.00000000 :BAN00015: 15 0.668976 0.812263 1.00000000 :BAN00016: 16 0.668976 0.812263 1.00000000 :BAN00017: 17 0.788592 0.821671 1.00000000 :BAN00018: 18 0.788592 0.821671 1.00000000 :BAN00019: 19 0.815733 0.908884 0.87570589 :BAN00020: 20 0.815733 0.908884 0.87570589 :BAN00021: 21 0.826584 0.908884 0.62429411 :BAN00022: 22 0.826584 0.908884 0.62429411 :BAN00023: 23 0.897057 0.909244 0.00000000 :BAN00024: 24 0.897057 0.909244 0.00000000 :BAN00025: 25 0.907927 1.012968 0.00000000 :BAN00026: 26 0.907927 1.012968 0.00000000 :BAN00027: 27 0.911734 1.012968 0.00000000 Energy to separate low and high energystates: 0.44522 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33766 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80906 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.001209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5370 0.7189 5.6449 0.0000 0.0000 0.0000 0.4194 0.3159 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: 1.9986 -2.5871 5.3265 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0937 0.6764 0.2104 0.6919 0.6414 0.6865 5.6177 0.8248 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.260205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6018 0.0836 0.0235 0.0000 0.0000 0.0000 0.0551 0.0455 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: 1.4934 0.1419 0.1061 -0.3620 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6812 2.4957 0.6818 0.0554 0.7708 0.0144 0.7715 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.677164333 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.118043823 Ry :2S 001: 2S -1740.515952097 Ry :2PP001: 2P* -1679.324176203 Ry :2P 001: 2P -1348.653937258 Ry :3S 001: 3S -443.088973937 Ry :3PP001: 3P* -415.402650609 Ry :3P 001: 3P -338.556718289 Ry :3DD001: 3D* -295.539224511 Ry :3D 001: 3D -280.252315898 Ry :4S 001: 4S -114.239836526 Ry :4PP001: 4P* -101.671502779 Ry :4P 001: 4P -81.310135799 Ry :4DD001: 4D* -61.553415954 Ry :4D 001: 4D -57.852989854 Ry :5S 001: 5S -24.888251483 Ry :5PP001: 5P* -19.896271698 Ry :5P 001: 5P -14.882714618 Ry :4FF001: 4F* -31.852631878 Ry :4F 001: 4F -30.861577982 Ry :5DD001: 5D* -7.607857071 Ry :5D 001: 5D -6.858851235 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649157766 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.404003 0.000000 9559259.996099 9564262.400102 :RTO002: 2 5.142783 0.000000 123.823050 128.965832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7380295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0002393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2602051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7479794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0168233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0076444 :DIS : CHARGE DISTANCE ( 0.0168233 for atom 1 spin 1) 0.0122338 :BIG check (qbig,qrms,qtot) 0.561D-02 0.924D-02 0.122D-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 9.70547 DISTAN 0.0004380 :CHARG: CLM CHARGE TOTAL 16.77826 DISTAN 0.0037697 :REDuction and DMIX in Broyd: 1.0758 0.2000 :INFO : Dynamic rescale 0.166D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.6919 Expected 0.3002 Next 0.0604 All 2.2032 :INFO : Bounds 0.100D+00 0.200D+00 0.166D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 1.657 RED 1.692 PRED 0.300 NEXT 0.060 :INFO : DMIXM and Projections 0.100D+00 0.604D-01 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.530D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.167D-01 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7476356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9818842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.704490 ------- AmC.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54108E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85527E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3281256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3281256E-02 :DEN : DENSITY INTEGRALS = -22480.266287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65607 -3.65607 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04043 -3.65607 -1.38436 v5,v5c,v5x -5.04043 -3.65607 -1.38436 :VZERY:v0,v0c,v0x -0.85835 0.00000 -0.85835 v5,v5c,v5x -0.85835 0.00000 -0.85835 :VZERX:v0,v0c,v0x -0.85835 0.00000 -0.85835 v5,v5c,v5x -0.85835 0.00000 -0.85835 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6408777 -0.5096682 -0.5096682 -0.5096682 0.0479305 :EIG00006: 0.7256015 0.7256015 0.7256015 0.8209719 0.9034037 :EIG00011: 0.9034037 0.9034037 1.0259046 1.0259046 1.0259046 :EIG00016: 1.0958454 1.0958454 1.0958454 1.2129457 1.2129457 :EIG00021: 1.2206710 1.7100262 2.7722311 2.7722311 2.7722311 :EIG00026: 2.8134570 2.8134570 2.8134570 3.1224899 3.1224899 :EIG00031: 3.2182343 3.3470922 3.3470922 3.3470922 3.7372701 :EIG00036: 3.7372701 3.7372701 3.8064809 3.8064809 4.3465853 :EIG00041: 4.3465853 4.3465853 4.3706677 4.3706677 4.3706677 :EIG00046: 4.5185360 4.6130374 4.6130374 4.6130374 4.9183771 :EIG00051: 4.9183771 4.9289552 4.9289552 4.9289552 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6408777 -2.6408777 -1.1540355 -1.1540355 -0.3195868 -0.3195868 -0.3195868 -0.3195868 0.0479305 0.0479305 0.7153353 0.7153353 0.7153353 0.7153353 0.7317895 0.7317895 0.8006386 0.8006386 0.9090753 0.9090753 0.9090753 0.9090753 0.9094388 0.9094388 1.0130122 1.0130122 1.0130122 1.0130122 1.0436425 1.0436425 1.0956652 1.0956652 1.0956652 1.0956652 1.1088464 1.1088464 1.2155391 1.2155391 1.2155391 1.2155391 1.2206710 1.2206710 1.7107042 1.7107042 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495235 0.727687 1.00000000 :BAN00013: 13 0.660687 0.752723 1.00000000 :BAN00014: 14 0.660687 0.752723 1.00000000 :BAN00015: 15 0.668983 0.812421 1.00000000 :BAN00016: 16 0.668983 0.812421 1.00000000 :BAN00017: 17 0.788708 0.821863 1.00000000 :BAN00018: 18 0.788708 0.821863 1.00000000 :BAN00019: 19 0.815927 0.909075 0.87547856 :BAN00020: 20 0.815927 0.909075 0.87547856 :BAN00021: 21 0.826764 0.909075 0.62452508 :BAN00022: 22 0.826764 0.909075 0.62452508 :BAN00023: 23 0.897245 0.909439 0.00000000 :BAN00024: 24 0.897245 0.909439 0.00000000 :BAN00025: 25 0.908112 1.013012 0.00000000 :BAN00026: 26 0.908112 1.013012 0.00000000 :BAN00027: 27 0.911917 1.013012 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33781 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.002030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0920 5.5359 0.7214 5.6446 0.0000 0.0000 0.0000 0.4172 0.3206 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: 1.9986 -2.5870 5.3264 -0.6472 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0935 0.6777 0.2095 0.6994 0.6438 0.6851 5.6174 0.8259 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.254683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5420 2.5958 0.0843 0.0236 0.0000 0.0000 0.0000 0.0550 0.0465 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: 1.4935 0.1419 0.1061 -0.3619 0.0282 -0.5178 0.0092 -0.6214 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6827 2.4897 0.6815 0.0561 0.7712 0.0144 0.7735 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.670225254 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117421815 Ry :2S 001: 2S -1740.515341270 Ry :2PP001: 2P* -1679.323561889 Ry :2P 001: 2P -1348.653326630 Ry :3S 001: 3S -443.088409771 Ry :3PP001: 3P* -415.402081276 Ry :3P 001: 3P -338.556161338 Ry :3DD001: 3D* -295.538653567 Ry :3D 001: 3D -280.251748384 Ry :4S 001: 4S -114.239381292 Ry :4PP001: 4P* -101.671045979 Ry :4P 001: 4P -81.309699017 Ry :4DD001: 4D* -61.552975503 Ry :4D 001: 4D -57.852554975 Ry :5S 001: 5S -24.887917764 Ry :5PP001: 5P* -19.895944180 Ry :5P 001: 5P -14.882408704 Ry :4FF001: 4F* -31.852186774 Ry :4F 001: 4F -30.861135707 Ry :5DD001: 5D* -7.607570440 Ry :5D 001: 5D -6.858571382 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649226898 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5001.844677 0.000000 9559259.767075 9564261.611753 :RTO002: 2 5.141516 0.000000 123.823093 128.964608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7427313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0010595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2546826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7476356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9818842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0157664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118511 :DIS : CHARGE DISTANCE ( 0.0157664 for atom 1 spin 1) 0.0138087 :BIG check (qbig,qrms,qtot) 0.526D-02 0.986D-02 0.138D-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 9.70760 DISTAN 0.0006911 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0038907 :REDuction and DMIX in Broyd: 1.0728 0.2000 :INFO : Dynamic rescale 0.170D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.3333 Expected 0.0604 Next 0.0595 All 1.0328 :INFO : Bounds 0.968D-01 0.200D+00 0.168D+01 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 1.697 RED 1.333 PRED 0.060 NEXT 0.059 :INFO : DMIXM and Projections 0.968D-01 0.595D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.830D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.571D-02 |PRATT|= 0.167D-01 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7480502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9822676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2696822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.699812 ------- AmC.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54113E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85516E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3300423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3300423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3275651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3275651E-02 :DEN : DENSITY INTEGRALS = -22480.276979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65613 -3.65613 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04040 -3.65613 -1.38426 v5,v5c,v5x -5.04040 -3.65613 -1.38426 :VZERY:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 :VZERX:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 ------- AmC.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)= -2.917 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5310 E(BOTTOM)= -1.174 E(TOP)= 0.112 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6407191 -0.5095456 -0.5095456 -0.5095456 0.0476910 :EIG00006: 0.7255375 0.7255375 0.7255375 0.8211189 0.9035763 :EIG00011: 0.9035763 0.9035763 1.0259319 1.0259319 1.0259319 :EIG00016: 1.0957370 1.0957370 1.0957370 1.2129636 1.2129636 :EIG00021: 1.2205077 1.7100671 2.7722193 2.7722193 2.7722193 :EIG00026: 2.8134175 2.8134175 2.8134175 3.1225097 3.1225097 :EIG00031: 3.2182154 3.3468868 3.3468868 3.3468868 3.7372436 :EIG00036: 3.7372436 3.7372436 3.8063530 3.8063530 4.3465571 :EIG00041: 4.3465571 4.3465571 4.3706768 4.3706768 4.3706768 :EIG00046: 4.5184338 4.6130118 4.6130118 4.6130118 4.9183745 :EIG00051: 4.9183745 4.9288915 4.9288915 4.9288915 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6407191 -2.6407191 -1.1538808 -1.1538808 -0.3194744 -0.3194744 -0.3194744 -0.3194744 0.0476910 0.0476910 0.7153055 0.7153055 0.7153055 0.7153055 0.7316833 0.7316833 0.8007929 0.8007929 0.9092188 0.9092188 0.9092188 0.9092188 0.9096044 0.9096044 1.0130414 1.0130414 1.0130414 1.0130414 1.0436672 1.0436672 1.0955544 1.0955544 1.0955544 1.0955544 1.1087795 1.1087795 1.2155563 1.2155563 1.2155563 1.2155563 1.2205077 1.2205077 1.7107453 1.7107453 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495110 0.727543 1.00000000 :BAN00013: 13 0.660487 0.752734 1.00000000 :BAN00014: 14 0.660487 0.752734 1.00000000 :BAN00015: 15 0.668775 0.812548 1.00000000 :BAN00016: 16 0.668775 0.812548 1.00000000 :BAN00017: 17 0.788801 0.822023 1.00000000 :BAN00018: 18 0.788801 0.822023 1.00000000 :BAN00019: 19 0.816090 0.909219 0.87514258 :BAN00020: 20 0.816090 0.909219 0.87514258 :BAN00021: 21 0.826914 0.909219 0.62485742 :BAN00022: 22 0.826914 0.909219 0.62485742 :BAN00023: 23 0.897403 0.909604 0.00000000 :BAN00024: 24 0.897403 0.909604 0.00000000 :BAN00025: 25 0.908265 1.013041 0.00000000 :BAN00026: 26 0.908265 1.013041 0.00000000 :BAN00027: 27 0.912066 1.013041 0.00000000 Energy to separate low and high energystates: 0.44511 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33790 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.002344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5353 0.7180 5.6486 0.0000 0.0000 0.0000 0.4174 0.3169 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: 1.9985 -2.5869 5.3263 -0.6470 0.0775 0.1618 0.0272 0.1931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6670 0.2090 0.7029 0.6405 0.6886 5.6214 0.8245 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.258634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6000 0.0839 0.0235 0.0000 0.0000 0.0000 0.0550 0.0460 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: 1.4937 0.1416 0.1061 -0.3619 0.0282 -0.5175 0.0092 -0.6210 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6816 2.4938 0.6822 0.0557 0.7745 0.0143 0.7756 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.675025497 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117357270 Ry :2S 001: 2S -1740.515258035 Ry :2PP001: 2P* -1679.323483253 Ry :2P 001: 2P -1348.653243275 Ry :3S 001: 3S -443.088293192 Ry :3PP001: 3P* -415.401967819 Ry :3P 001: 3P -338.556041292 Ry :3DD001: 3D* -295.538540673 Ry :3D 001: 3D -280.251633486 Ry :4S 001: 4S -114.239217291 Ry :4PP001: 4P* -101.670882756 Ry :4P 001: 4P -81.309527755 Ry :4DD001: 4D* -61.552805746 Ry :4D 001: 4D -57.852383004 Ry :5S 001: 5S -24.887714466 Ry :5PP001: 5P* -19.895740670 Ry :5P 001: 5P -14.882204535 Ry :4FF001: 4F* -31.852018154 Ry :4F 001: 4F -30.860965980 Ry :5DD001: 5D* -7.607368613 Ry :5D 001: 5D -6.858370190 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.650089820 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.547667 0.000000 9559259.857077 9564262.404744 :RTO002: 2 5.143470 0.000000 123.823462 128.966932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7384598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0013736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2586336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7480502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9822676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2696822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0173137 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0082933 :DIS : CHARGE DISTANCE ( 0.0173137 for atom 1 spin 1) 0.0128035 :BIG check (qbig,qrms,qtot) 0.577D-02 0.960D-02 0.128D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70537 DISTAN 0.0005642 :CHARG: CLM CHARGE TOTAL 16.77826 DISTAN 0.0038995 :REDuction and DMIX in Broyd: 1.0747 0.2000 :INFO : Dynamic rescale 0.203D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9140 Expected 0.0595 Next 0.0641 All 1.0017 :INFO : Bounds 0.967D-01 0.200D+00 0.156D+01 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 2.030 RED 0.914 PRED 0.059 NEXT 0.064 :INFO : DMIXM and Projections 0.967D-01 0.641D-01 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.809D-03 ANGLE= 108.6 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.167D-01 ANGLE= 123.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7482668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9821143 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2696189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.705098 ------- AmC.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85515E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3299971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3299971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3274581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3274581E-02 :DEN : DENSITY INTEGRALS = -22480.255701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65610 -3.65610 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04030 -3.65610 -1.38420 v5,v5c,v5x -5.04030 -3.65610 -1.38420 :VZERY:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 :VZERX:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6408293 -0.5096272 -0.5096272 -0.5096272 0.0476565 :EIG00006: 0.7254591 0.7254591 0.7254591 0.8210043 0.9034420 :EIG00011: 0.9034420 0.9034420 1.0258985 1.0258985 1.0258985 :EIG00016: 1.0956406 1.0956406 1.0956406 1.2129217 1.2129217 :EIG00021: 1.2204749 1.7100226 2.7721740 2.7721740 2.7721740 :EIG00026: 2.8133783 2.8133783 2.8133783 3.1224757 3.1224757 :EIG00031: 3.2181848 3.3468299 3.3468299 3.3468299 3.7371963 :EIG00036: 3.7371963 3.7371963 3.8063020 3.8063020 4.3465191 :EIG00041: 4.3465191 4.3465191 4.3706453 4.3706453 4.3706453 :EIG00046: 4.5183905 4.6129828 4.6129828 4.6129828 4.9183587 :EIG00051: 4.9183587 4.9288693 4.9288693 4.9288693 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6408293 -2.6408293 -1.1539880 -1.1539880 -0.3195498 -0.3195498 -0.3195498 -0.3195498 0.0476565 0.0476565 0.7152198 0.7152198 0.7152198 0.7152198 0.7316131 0.7316131 0.8006721 0.8006721 0.9090900 0.9090900 0.9090900 0.9090900 0.9094758 0.9094758 1.0130072 1.0130072 1.0130072 1.0130072 1.0436347 1.0436347 1.0954588 1.0954588 1.0954588 1.0954588 1.1086768 1.1086768 1.2155148 1.2155148 1.2155148 1.2155148 1.2204749 1.2204749 1.7107006 1.7107006 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495080 0.727483 1.00000000 :BAN00013: 13 0.660452 0.752638 1.00000000 :BAN00014: 14 0.660452 0.752638 1.00000000 :BAN00015: 15 0.668740 0.812442 1.00000000 :BAN00016: 16 0.668740 0.812442 1.00000000 :BAN00017: 17 0.788723 0.821897 1.00000000 :BAN00018: 18 0.788723 0.821897 1.00000000 :BAN00019: 19 0.815962 0.909090 0.87527337 :BAN00020: 20 0.815962 0.909090 0.87527337 :BAN00021: 21 0.826795 0.909090 0.62472663 :BAN00022: 22 0.826795 0.909090 0.62472663 :BAN00023: 23 0.897279 0.909476 0.00000000 :BAN00024: 24 0.897279 0.909476 0.00000000 :BAN00025: 25 0.908142 1.013007 0.00000000 :BAN00026: 26 0.908142 1.013007 0.00000000 :BAN00027: 27 0.911944 1.013007 0.00000000 Energy to separate low and high energystates: 0.44508 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33780 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80657 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.971416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5414 0.7230 5.6066 0.0000 0.0000 0.0000 0.4196 0.3198 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: 1.9985 -2.5870 5.3263 -0.6471 0.0775 0.1618 0.0272 0.1931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6789 0.2150 0.6881 0.6455 0.6836 5.5794 0.8230 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.279829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5428 2.6208 0.0836 0.0236 0.0000 0.0000 0.0000 0.0548 0.0459 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: 1.4937 0.1416 0.1061 -0.3620 0.0282 -0.5178 0.0092 -0.6214 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0491 0.6770 2.5147 0.6831 0.0554 0.7616 0.0144 0.7669 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684603759 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117644056 Ry :2S 001: 2S -1740.515546698 Ry :2PP001: 2P* -1679.323771603 Ry :2P 001: 2P -1348.653531881 Ry :3S 001: 3S -443.088575584 Ry :3PP001: 3P* -415.402251200 Ry :3P 001: 3P -338.556321886 Ry :3DD001: 3D* -295.538824424 Ry :3D 001: 3D -280.251916564 Ry :4S 001: 4S -114.239469711 Ry :4PP001: 4P* -101.671135557 Ry :4P 001: 4P -81.309774589 Ry :4DD001: 4D* -61.553053596 Ry :4D 001: 4D -57.852629177 Ry :5S 001: 5S -24.887924755 Ry :5PP001: 5P* -19.895947871 Ry :5P 001: 5P -14.882400955 Ry :4FF001: 4F* -31.852267722 Ry :4F 001: 4F -30.861214691 Ry :5DD001: 5D* -7.607554002 Ry :5D 001: 5D -6.858551941 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.650186717 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.380328 0.000000 9559259.929413 9564262.309741 :RTO002: 2 5.145873 0.000000 123.823526 128.969400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7481999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9704456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2798286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7482668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9821143 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2696189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0101478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077527 :DIS : CHARGE DISTANCE ( 0.0101478 for atom 1 spin 1) 0.0089502 :BIG check (qbig,qrms,qtot) 0.338D-02 0.639D-02 0.895D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70351 DISTAN 0.0006330 :CHARG: CLM CHARGE TOTAL 16.77825 DISTAN 0.0024719 :REDuction and DMIX in Broyd: 1.0823 0.2000 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9112 Expected 0.0641 Next 0.0836 All 0.6369 :INFO : Bounds 0.152D+00 0.200D+00 0.120D+01 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 2.815 RED 0.911 PRED 0.064 NEXT 0.084 :INFO : DMIXM and Projections 0.152D+00 0.836D-01 :DIRP : |BROYD|= 0.460D-02 |PRATT|= 0.198D-02 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.561D-02 |PRATT|= 0.167D-01 ANGLE= 77.5 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9821518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2700084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.712968 ------- AmC.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85521E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3282879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3282879E-02 :DEN : DENSITY INTEGRALS = -22480.285312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65626 -3.65626 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04059 -3.65626 -1.38434 v5,v5c,v5x -5.04059 -3.65626 -1.38434 :VZERY:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 :VZERX:v0,v0c,v0x -0.85836 0.00000 -0.85836 v5,v5c,v5x -0.85836 0.00000 -0.85836 ------- AmC.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)= -2.917 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.174 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6407470 -0.5095662 -0.5095662 -0.5095662 0.0477904 :EIG00006: 0.7255826 0.7255826 0.7255826 0.8210989 0.9035515 :EIG00011: 0.9035515 0.9035515 1.0259422 1.0259422 1.0259422 :EIG00016: 1.0958003 1.0958003 1.0958003 1.2129770 1.2129770 :EIG00021: 1.2205794 1.7100685 2.7722419 2.7722419 2.7722419 :EIG00026: 2.8134526 2.8134526 2.8134526 3.1225248 3.1225248 :EIG00031: 3.2182305 3.3469862 3.3469862 3.3469862 3.7372814 :EIG00036: 3.7372814 3.7372814 3.8064171 3.8064171 4.3465841 :EIG00041: 4.3465841 4.3465841 4.3706943 4.3706943 4.3706943 :EIG00046: 4.5184850 4.6130394 4.6130394 4.6130394 4.9183938 :EIG00051: 4.9183938 4.9289300 4.9289300 4.9289300 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6407470 -2.6407470 -1.1539120 -1.1539120 -0.3194919 -0.3194919 -0.3194918 -0.3194918 0.0477904 0.0477904 0.7153403 0.7153403 0.7153403 0.7153403 0.7317414 0.7317414 0.8007718 0.8007718 0.9092028 0.9092028 0.9092028 0.9092028 0.9095807 0.9095807 1.0130511 1.0130511 1.0130511 1.0130511 1.0436785 1.0436785 1.0956184 1.0956184 1.0956184 1.0956184 1.1088293 1.1088293 1.2155699 1.2155699 1.2155699 1.2155699 1.2205794 1.2205794 1.7107466 1.7107466 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495170 0.727612 1.00000000 :BAN00013: 13 0.660573 0.752757 1.00000000 :BAN00014: 14 0.660573 0.752757 1.00000000 :BAN00015: 15 0.668863 0.812533 1.00000000 :BAN00016: 16 0.668863 0.812533 1.00000000 :BAN00017: 17 0.788794 0.822002 1.00000000 :BAN00018: 18 0.788794 0.822002 1.00000000 :BAN00019: 19 0.816067 0.909203 0.87523475 :BAN00020: 20 0.816067 0.909203 0.87523475 :BAN00021: 21 0.826895 0.909203 0.62476525 :BAN00022: 22 0.826895 0.909203 0.62476525 :BAN00023: 23 0.897381 0.909581 0.00000000 :BAN00024: 24 0.897381 0.909581 0.00000000 :BAN00025: 25 0.908244 1.013051 0.00000000 :BAN00026: 26 0.908244 1.013051 0.00000000 :BAN00027: 27 0.912045 1.013051 0.00000000 Energy to separate low and high energystates: 0.44517 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33790 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.953662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0922 5.5403 0.7291 5.5838 0.0000 0.0000 0.0000 0.4210 0.3248 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: 1.9985 -2.5869 5.3263 -0.6471 0.0775 0.1620 0.0272 0.1932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0937 0.6692 0.2140 0.6904 0.6516 0.6866 5.5566 0.8291 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.289347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5427 2.6296 0.0845 0.0236 0.0000 0.0000 0.0000 0.0552 0.0465 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: 1.4936 0.1417 0.1061 -0.3619 0.0282 -0.5176 0.0092 -0.6212 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0490 0.6814 2.5235 0.6812 0.0563 0.7715 0.0144 0.7724 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.675494248 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117124694 Ry :2S 001: 2S -1740.515051308 Ry :2PP001: 2P* -1679.323269931 Ry :2P 001: 2P -1348.653036705 Ry :3S 001: 3S -443.088134893 Ry :3PP001: 3P* -415.401805125 Ry :3P 001: 3P -338.555887803 Ry :3DD001: 3D* -295.538377071 Ry :3D 001: 3D -280.251472745 Ry :4S 001: 4S -114.239127123 Ry :4PP001: 4P* -101.670791527 Ry :4P 001: 4P -81.309449503 Ry :4DD001: 4D* -61.552725391 Ry :4D 001: 4D -57.852306371 Ry :5S 001: 5S -24.887708445 Ry :5PP001: 5P* -19.895737767 Ry :5P 001: 5P -14.882212280 Ry :4FF001: 4F* -31.851936732 Ry :4F 001: 4F -30.860886369 Ry :5DD001: 5D* -7.607382836 Ry :5D 001: 5D -6.858386856 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649798049 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.246780 0.000000 9559259.690363 9564261.937143 :RTO002: 2 5.145162 0.000000 123.823335 128.968498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7564318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9526915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2893473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9821518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2700084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0281835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0146545 :DIS : CHARGE DISTANCE ( 0.0281835 for atom 1 spin 1) 0.0214190 :BIG check (qbig,qrms,qtot) 0.939D-02 0.159D-01 0.214D-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 9.70841 DISTAN 0.0007221 :CHARG: CLM CHARGE TOTAL 16.77826 DISTAN 0.0062688 :REDuction and DMIX in Broyd: 1.0581 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.9663 Expected 0.0836 Next 0.0301 All 2.5155 :INFO : Bounds 0.759D-01 0.200D+00 0.332D+01 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 1.966 PRED 0.084 NEXT 0.030 :INFO : DMIXM and Projections 0.759D-01 0.301D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.136D-02 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.575D-02 |PRATT|= 0.211D-01 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.705898 ------- AmC.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3288334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3288334E-02 :DEN : DENSITY INTEGRALS = -22480.246302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65647 -3.65647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04085 -3.65647 -1.38438 v5,v5c,v5x -5.04085 -3.65647 -1.38438 :VZERY:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 :VZERX:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410454 -0.5097790 -0.5097790 -0.5097790 0.0479240 :EIG00006: 0.7254990 0.7254990 0.7254990 0.8208126 0.9031945 :EIG00011: 0.9031945 0.9031945 1.0259033 1.0259033 1.0259033 :EIG00016: 1.0957069 1.0957069 1.0957069 1.2129180 1.2129180 :EIG00021: 1.2206715 1.7100110 2.7722045 2.7722045 2.7722045 :EIG00026: 2.8134530 2.8134530 2.8134530 3.1224912 3.1224912 :EIG00031: 3.2182270 3.3470470 3.3470470 3.3470470 3.7372563 :EIG00036: 3.7372563 3.7372563 3.8064419 3.8064419 4.3465814 :EIG00041: 4.3465814 4.3465814 4.3706677 4.3706677 4.3706677 :EIG00046: 4.5184995 4.6130461 4.6130461 4.6130461 4.9184213 :EIG00051: 4.9184213 4.9289733 4.9289733 4.9289733 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410454 -2.6410454 -1.1541763 -1.1541763 -0.3196879 -0.3196879 -0.3196879 -0.3196879 0.0479240 0.0479240 0.7152180 0.7152180 0.7152180 0.7152180 0.7317042 0.7317042 0.8004655 0.8004655 0.9088773 0.9088773 0.9088773 0.9088773 0.9092428 0.9092428 1.0130088 1.0130088 1.0130088 1.0130088 1.0436430 1.0436430 1.0955285 1.0955285 1.0955285 1.0955285 1.1086958 1.1086958 1.2155124 1.2155124 1.2155124 1.2155124 1.2206715 1.2206715 1.7106886 1.7106886 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495239 0.727633 1.00000000 :BAN00013: 13 0.660675 0.752588 1.00000000 :BAN00014: 14 0.660675 0.752588 1.00000000 :BAN00015: 15 0.668972 0.812267 1.00000000 :BAN00016: 16 0.668972 0.812267 1.00000000 :BAN00017: 17 0.788618 0.821671 1.00000000 :BAN00018: 18 0.788618 0.821671 1.00000000 :BAN00019: 19 0.815726 0.908877 0.87574500 :BAN00020: 20 0.815726 0.908877 0.87574500 :BAN00021: 21 0.826587 0.908877 0.62425500 :BAN00022: 22 0.826587 0.908877 0.62425500 :BAN00023: 23 0.897055 0.909243 0.00000000 :BAN00024: 24 0.897055 0.909243 0.00000000 :BAN00025: 25 0.907918 1.013009 0.00000000 :BAN00026: 26 0.907918 1.013009 0.00000000 :BAN00027: 27 0.911727 1.013009 0.00000000 Energy to separate low and high energystates: 0.44524 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33766 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.986345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5374 0.7224 5.6260 0.0000 0.0000 0.0000 0.4197 0.3191 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: 1.9986 -2.5871 5.3265 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6602 0.2109 0.6995 0.6448 0.6897 5.5988 0.8250 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.268662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5424 2.6097 0.0841 0.0235 0.0000 0.0000 0.0000 0.0551 0.0462 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: 1.4935 0.1419 0.1061 -0.3620 0.0282 -0.5179 0.0092 -0.6215 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0489 0.6849 2.5036 0.6835 0.0559 0.7729 0.0143 0.7749 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.679662503 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117491314 Ry :2S 001: 2S -1740.515442777 Ry :2PP001: 2P* -1679.323654707 Ry :2P 001: 2P -1348.653428336 Ry :3S 001: 3S -443.088577262 Ry :3PP001: 3P* -415.402243066 Ry :3P 001: 3P -338.556334720 Ry :3DD001: 3D* -295.538813775 Ry :3D 001: 3D -280.251912343 Ry :4S 001: 4S -114.239626211 Ry :4PP001: 4P* -101.671289583 Ry :4P 001: 4P -81.309955833 Ry :4DD001: 4D* -61.553229746 Ry :4D 001: 4D -57.852812898 Ry :5S 001: 5S -24.888224976 Ry :5PP001: 5P* -19.896250415 Ry :5P 001: 5P -14.882711111 Ry :4FF001: 4F* -31.852440180 Ry :4F 001: 4F -30.861390903 Ry :5DD001: 5D* -7.607861536 Ry :5D 001: 5D -6.858858453 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649421905 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.834648 0.000000 9559259.622403 9564262.457051 :RTO002: 2 5.143430 0.000000 123.823260 128.966690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7444379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9853747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2686616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013764 :DIS : CHARGE DISTANCE ( 0.0030837 for atom 1 spin 1) 0.0022301 :BIG check (qbig,qrms,qtot) 0.103D-02 0.169D-02 0.223D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70973 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0007125 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.2162 Expected 0.0301 Next 0.2580 All 0.1169 :INFO : Bounds 0.152D+00 0.200D+00 0.388D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 5.585 RED 0.216 PRED 0.030 NEXT 0.258 :INFO : DMIXM and Projections 0.152D+00 0.258D+00 :DIRP : |BROYD|= 0.187D-02 |PRATT|= 0.127D-02 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.494D-02 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7477857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.707020 ------- AmC.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3300341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3300341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3287426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3287426E-02 :DEN : DENSITY INTEGRALS = -22480.249004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65639 -3.65639 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04077 -3.65639 -1.38438 v5,v5c,v5x -5.04077 -3.65639 -1.38438 :VZERY:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 :VZERX:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410622 -0.5097964 -0.5097964 -0.5097964 0.0479208 :EIG00006: 0.7254905 0.7254905 0.7254905 0.8207968 0.9031807 :EIG00011: 0.9031807 0.9031807 1.0258897 1.0258897 1.0258897 :EIG00016: 1.0957016 1.0957016 1.0957016 1.2129043 1.2129043 :EIG00021: 1.2206633 1.7099938 2.7721928 2.7721928 2.7721928 :EIG00026: 2.8134406 2.8134406 2.8134406 3.1224812 3.1224812 :EIG00031: 3.2182076 3.3470391 3.3470391 3.3470391 3.7372458 :EIG00036: 3.7372458 3.7372458 3.8064334 3.8064334 4.3465681 :EIG00041: 4.3465681 4.3465681 4.3706521 4.3706521 4.3706521 :EIG00046: 4.5184878 4.6130326 4.6130326 4.6130326 4.9184091 :EIG00051: 4.9184091 4.9289603 4.9289603 4.9289603 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410622 -2.6410622 -1.1541936 -1.1541936 -0.3197052 -0.3197052 -0.3197052 -0.3197052 0.0479208 0.0479208 0.7152087 0.7152087 0.7152087 0.7152087 0.7316967 0.7316967 0.8004502 0.8004502 0.9088642 0.9088642 0.9088642 0.9088642 0.9092284 0.9092284 1.0129950 1.0129950 1.0129950 1.0129950 1.0436296 1.0436296 1.0955232 1.0955232 1.0955232 1.0955232 1.1086893 1.1086893 1.2154987 1.2154987 1.2154987 1.2154987 1.2206633 1.2206633 1.7106714 1.7106714 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495231 0.727627 1.00000000 :BAN00013: 13 0.660670 0.752578 1.00000000 :BAN00014: 14 0.660670 0.752578 1.00000000 :BAN00015: 15 0.668966 0.812253 1.00000000 :BAN00016: 16 0.668966 0.812253 1.00000000 :BAN00017: 17 0.788603 0.821657 1.00000000 :BAN00018: 18 0.788603 0.821657 1.00000000 :BAN00019: 19 0.815712 0.908864 0.87574907 :BAN00020: 20 0.815712 0.908864 0.87574907 :BAN00021: 21 0.826574 0.908864 0.62425093 :BAN00022: 22 0.826574 0.908864 0.62425093 :BAN00023: 23 0.897040 0.909228 0.00000000 :BAN00024: 24 0.897040 0.909228 0.00000000 :BAN00025: 25 0.907904 1.012995 0.00000000 :BAN00026: 26 0.907904 1.012995 0.00000000 :BAN00027: 27 0.911713 1.012995 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33765 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81356 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.991302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5390 0.7207 5.6312 0.0000 0.0000 0.0000 0.4170 0.3201 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: 1.9986 -2.5872 5.3265 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6667 0.2125 0.7046 0.6431 0.6899 5.6040 0.8237 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.263758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5421 2.6052 0.0840 0.0235 0.0000 0.0000 0.0000 0.0547 0.0464 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: 1.4935 0.1419 0.1061 -0.3620 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6847 2.4991 0.6840 0.0558 0.7733 0.0143 0.7756 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.680010489 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117418384 Ry :2S 001: 2S -1740.515373705 Ry :2PP001: 2P* -1679.323584462 Ry :2P 001: 2P -1348.653359321 Ry :3S 001: 3S -443.088519298 Ry :3PP001: 3P* -415.402184141 Ry :3P 001: 3P -338.556277853 Ry :3DD001: 3D* -295.538754486 Ry :3D 001: 3D -280.251853716 Ry :4S 001: 4S -114.239585043 Ry :4PP001: 4P* -101.671248187 Ry :4P 001: 4P -81.309918283 Ry :4DD001: 4D* -61.553191678 Ry :4D 001: 4D -57.852775977 Ry :5S 001: 5S -24.888216067 Ry :5PP001: 5P* -19.896243323 Ry :5P 001: 5P -14.882710138 Ry :4FF001: 4F* -31.852401988 Ry :4F 001: 4F -30.861353256 Ry :5DD001: 5D* -7.607864876 Ry :5D 001: 5D -6.858863261 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649426452 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.609052 0.000000 9559259.568291 9564262.177343 :RTO002: 2 5.141971 0.000000 123.823258 128.965229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7443849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9903317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2637581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7477857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050926 :DIS : CHARGE DISTANCE ( 0.0074149 for atom 1 spin 1) 0.0062538 :BIG check (qbig,qrms,qtot) 0.247D-02 0.450D-02 0.625D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70908 DISTAN 0.0003365 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0017611 :REDuction and DMIX in Broyd: 1.0876 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 2.0980 Expected 0.2580 Next 0.0932 All 2.4253 :INFO : Bounds 0.759D-01 0.200D+00 0.107D+01 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 5.611 RED 2.098 PRED 0.258 NEXT 0.093 :INFO : DMIXM and Projections 0.759D-01 0.932D-01 :DIRP : |BROYD|= 0.257D-02 |PRATT|= 0.105D-02 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.350D-02 |PRATT|= 0.600D-02 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.707115 ------- AmC.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54113E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85535E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3301831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291713E-02 :DEN : DENSITY INTEGRALS = -22480.240674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65657 -3.65657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04096 -3.65657 -1.38439 v5,v5c,v5x -5.04096 -3.65657 -1.38439 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411433 -0.5098515 -0.5098515 -0.5098515 0.0479341 :EIG00006: 0.7254511 0.7254511 0.7254511 0.8207228 0.9030822 :EIG00011: 0.9030822 0.9030822 1.0258886 1.0258886 1.0258886 :EIG00016: 1.0956499 1.0956499 1.0956499 1.2128905 1.2128905 :EIG00021: 1.2206749 1.7099834 2.7721827 2.7721827 2.7721827 :EIG00026: 2.8134421 2.8134421 2.8134421 3.1224809 3.1224809 :EIG00031: 3.2182023 3.3470348 3.3470348 3.3470348 3.7372427 :EIG00036: 3.7372427 3.7372427 3.8064241 3.8064241 4.3465680 :EIG00041: 4.3465680 4.3465680 4.3706516 4.3706516 4.3706516 :EIG00046: 4.5184798 4.6130396 4.6130396 4.6130396 4.9184288 :EIG00051: 4.9184288 4.9289711 4.9289711 4.9289711 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411433 -2.6411433 -1.1542626 -1.1542626 -0.3197557 -0.3197557 -0.3197557 -0.3197557 0.0479341 0.0479341 0.7151608 0.7151608 0.7151608 0.7151608 0.7316674 0.7316674 0.8003696 0.8003696 0.9087723 0.9087723 0.9087723 0.9087723 0.9091362 0.9091362 1.0129929 1.0129929 1.0129929 1.0129929 1.0436294 1.0436294 1.0954725 1.0954725 1.0954725 1.0954725 1.1086297 1.1086297 1.2154854 1.2154854 1.2154854 1.2154854 1.2206749 1.2206749 1.7106609 1.7106609 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495242 0.727615 1.00000000 :BAN00013: 13 0.660678 0.752521 1.00000000 :BAN00014: 14 0.660678 0.752521 1.00000000 :BAN00015: 15 0.668975 0.812180 1.00000000 :BAN00016: 16 0.668975 0.812180 1.00000000 :BAN00017: 17 0.788559 0.821566 1.00000000 :BAN00018: 18 0.788559 0.821566 1.00000000 :BAN00019: 19 0.815616 0.908772 0.87588222 :BAN00020: 20 0.815616 0.908772 0.87588222 :BAN00021: 21 0.826491 0.908772 0.62411778 :BAN00022: 22 0.826491 0.908772 0.62411778 :BAN00023: 23 0.896950 0.909136 0.00000000 :BAN00024: 24 0.896950 0.909136 0.00000000 :BAN00025: 25 0.907811 1.012993 0.00000000 :BAN00026: 26 0.907811 1.012993 0.00000000 :BAN00027: 27 0.911623 1.012993 0.00000000 Energy to separate low and high energystates: 0.44524 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33758 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.027188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0922 5.5371 0.7126 5.6772 0.0000 0.0000 0.0000 0.4116 0.3171 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0936 0.6888 0.2105 0.6887 0.6350 0.6849 5.6500 0.8197 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.238691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5414 2.5816 0.0830 0.0236 0.0000 0.0000 0.0000 0.0543 0.0457 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0479 0.6835 2.4756 0.6834 0.0548 0.7634 0.0144 0.7661 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.686067948 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117426711 Ry :2S 001: 2S -1740.515401274 Ry :2PP001: 2P* -1679.323607009 Ry :2P 001: 2P -1348.653386987 Ry :3S 001: 3S -443.088582529 Ry :3PP001: 3P* -415.402244286 Ry :3P 001: 3P -338.556344219 Ry :3DD001: 3D* -295.538813922 Ry :3D 001: 3D -280.251915161 Ry :4S 001: 4S -114.239689705 Ry :4PP001: 4P* -101.671352143 Ry :4P 001: 4P -81.310029409 Ry :4DD001: 4D* -61.553301468 Ry :4D 001: 4D -57.852887779 Ry :5S 001: 5S -24.888356536 Ry :5PP001: 5P* -19.896383560 Ry :5P 001: 5P -14.882849393 Ry :4FF001: 4F* -31.852511396 Ry :4F 001: 4F -30.861463639 Ry :5DD001: 5D* -7.607999507 Ry :5D 001: 5D -6.858996254 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649450370 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.286368 0.000000 9559259.485610 9564261.771977 :RTO002: 2 5.138436 0.000000 123.823309 128.961745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7335653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0262178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2386913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0411908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0240672 :DIS : CHARGE DISTANCE ( 0.0411908 for atom 1 spin 1) 0.0326290 :BIG check (qbig,qrms,qtot) 0.137D-01 0.239D-01 0.326D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.71047 DISTAN 0.0011783 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0094056 :REDuction and DMIX in Broyd: 1.0368 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 4.5158 Expected 0.0932 Next 0.0163 All 5.2933 :INFO : Bounds 0.379D-01 0.200D+00 0.612D+01 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 5.672 RED 4.516 PRED 0.093 NEXT 0.016 :INFO : DMIXM and Projections 0.379D-01 0.163D-01 :DIRP : |BROYD|= 0.253D-02 |PRATT|= 0.185D-02 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.330D-02 |PRATT|= 0.159D-01 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7479045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.712202 ------- AmC.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85530E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3289834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3289834E-02 :DEN : DENSITY INTEGRALS = -22480.249099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65646 -3.65646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04080 -3.65646 -1.38434 v5,v5c,v5x -5.04080 -3.65646 -1.38434 :VZERY:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 :VZERX:v0,v0c,v0x -0.85837 0.00000 -0.85837 v5,v5c,v5x -0.85837 0.00000 -0.85837 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410652 -0.5097979 -0.5097979 -0.5097979 0.0478808 :EIG00006: 0.7254635 0.7254635 0.7254635 0.8207981 0.9031768 :EIG00011: 0.9031768 0.9031768 1.0258902 1.0258902 1.0258902 :EIG00016: 1.0956630 1.0956630 1.0956630 1.2128980 1.2128980 :EIG00021: 1.2206361 1.7099935 2.7721829 2.7721829 2.7721829 :EIG00026: 2.8134307 2.8134307 2.8134307 3.1224788 3.1224788 :EIG00031: 3.2181987 3.3470008 3.3470008 3.3470008 3.7372361 :EIG00036: 3.7372361 3.7372361 3.8064033 3.8064033 4.3465583 :EIG00041: 4.3465583 4.3465583 4.3706495 4.3706495 4.3706495 :EIG00046: 4.5184651 4.6130269 4.6130269 4.6130269 4.9184105 :EIG00051: 4.9184105 4.9289487 4.9289487 4.9289487 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410652 -2.6410652 -1.1541957 -1.1541957 -0.3197068 -0.3197068 -0.3197068 -0.3197068 0.0478808 0.0478808 0.7151849 0.7151849 0.7151849 0.7151849 0.7316657 0.7316657 0.8004504 0.8004504 0.9088574 0.9088574 0.9088574 0.9088574 0.9092256 0.9092256 1.0129956 1.0129956 1.0129956 1.0129956 1.0436300 1.0436300 1.0954846 1.0954846 1.0954846 1.0954846 1.1086551 1.1086551 1.2154925 1.2154925 1.2154925 1.2154925 1.2206361 1.2206361 1.7106711 1.7106711 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495210 0.727595 1.00000000 :BAN00013: 13 0.660635 0.752559 1.00000000 :BAN00014: 14 0.660635 0.752559 1.00000000 :BAN00015: 15 0.668930 0.812248 1.00000000 :BAN00016: 16 0.668930 0.812248 1.00000000 :BAN00017: 17 0.788603 0.821653 1.00000000 :BAN00018: 18 0.788603 0.821653 1.00000000 :BAN00019: 19 0.815706 0.908857 0.87573373 :BAN00020: 20 0.815706 0.908857 0.87573373 :BAN00021: 21 0.826571 0.908857 0.62426627 :BAN00022: 22 0.826571 0.908857 0.62426627 :BAN00023: 23 0.897036 0.909226 0.00000000 :BAN00024: 24 0.897036 0.909226 0.00000000 :BAN00025: 25 0.907897 1.012996 0.00000000 :BAN00026: 26 0.907897 1.012996 0.00000000 :BAN00027: 27 0.911706 1.012996 0.00000000 Energy to separate low and high energystates: 0.44521 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33764 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.956358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0926 5.5401 0.7288 5.5867 0.0000 0.0000 0.0000 0.4202 0.3253 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: 1.9986 -2.5872 5.3265 -0.6473 0.0775 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0940 0.6377 0.2136 0.7002 0.6513 0.6902 5.5595 0.8290 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.285990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5425 2.6265 0.0845 0.0236 0.0000 0.0000 0.0000 0.0551 0.0466 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: 1.4935 0.1418 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0490 0.6844 2.5204 0.6831 0.0563 0.7733 0.0144 0.7756 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.683084749 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117374656 Ry :2S 001: 2S -1740.515340260 Ry :2PP001: 2P* -1679.323548566 Ry :2P 001: 2P -1348.653325905 Ry :3S 001: 3S -443.088499866 Ry :3PP001: 3P* -415.402163539 Ry :3P 001: 3P -338.556259472 Ry :3DD001: 3D* -295.538733793 Ry :3D 001: 3D -280.251833759 Ry :4S 001: 4S -114.239579085 Ry :4PP001: 4P* -101.671241988 Ry :4P 001: 4P -81.309914479 Ry :4DD001: 4D* -61.553187500 Ry :4D 001: 4D -57.852772494 Ry :5S 001: 5S -24.888224038 Ry :5PP001: 5P* -19.896251412 Ry :5P 001: 5P -14.882718643 Ry :4FF001: 4F* -31.852397942 Ry :4F 001: 4F -30.861349537 Ry :5DD001: 5D* -7.607872984 Ry :5D 001: 5D -6.858871229 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649577722 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5003.059724 0.000000 9559259.534709 9564262.594433 :RTO002: 2 5.143906 0.000000 123.823338 128.967243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7570962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9553886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2859896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7479045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0252700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118101 :DIS : CHARGE DISTANCE ( 0.0252700 for atom 1 spin 1) 0.0185401 :BIG check (qbig,qrms,qtot) 0.842D-02 0.139D-01 0.185D-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 9.70915 DISTAN 0.0005568 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0055306 :REDuction and DMIX in Broyd: 1.0636 0.2000 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.5334 Expected 0.0163 Next 0.0283 All 0.5864 :INFO : Bounds 0.647D-01 0.200D+00 0.354D+01 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 5.996 RED 0.533 PRED 0.016 NEXT 0.028 :INFO : DMIXM and Projections 0.647D-01 0.283D-01 :DIRP : |BROYD|= 0.211D-02 |PRATT|= 0.158D-02 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.261D-02 |PRATT|= 0.159D-01 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7480462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.709886 ------- AmC.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3288429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3288429E-02 :DEN : DENSITY INTEGRALS = -22480.227756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65648 -3.65648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04079 -3.65648 -1.38431 v5,v5c,v5x -5.04079 -3.65648 -1.38431 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411840 -0.5098841 -0.5098841 -0.5098841 0.0478841 :EIG00006: 0.7254016 0.7254016 0.7254016 0.8206795 0.9030329 :EIG00011: 0.9030329 0.9030329 1.0258638 1.0258638 1.0258638 :EIG00016: 1.0955886 1.0955886 1.0955886 1.2128620 1.2128620 :EIG00021: 1.2206337 1.7099593 2.7721506 2.7721506 2.7721506 :EIG00026: 2.8134072 2.8134072 2.8134072 3.1224525 3.1224525 :EIG00031: 3.2181810 3.3469727 3.3469727 3.3469727 3.7372029 :EIG00036: 3.7372029 3.7372029 3.8063771 3.8063771 4.3465365 :EIG00041: 4.3465365 4.3465365 4.3706252 4.3706252 4.3706252 :EIG00046: 4.5184409 4.6130112 4.6130112 4.6130112 4.9184067 :EIG00051: 4.9184067 4.9289422 4.9289422 4.9289422 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411840 -2.6411840 -1.1542992 -1.1542992 -0.3197873 -0.3197873 -0.3197872 -0.3197872 0.0478841 0.0478841 0.7151117 0.7151117 0.7151117 0.7151117 0.7316171 0.7316171 0.8003244 0.8003244 0.9087224 0.9087224 0.9087224 0.9087224 0.9090887 0.9090887 1.0129680 1.0129680 1.0129680 1.0129680 1.0436046 1.0436046 1.0954113 1.0954113 1.0954113 1.0954113 1.1085703 1.1085703 1.2154570 1.2154570 1.2154570 1.2154570 1.2206337 1.2206337 1.7106367 1.7106367 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495205 0.727565 1.00000000 :BAN00013: 13 0.660632 0.752471 1.00000000 :BAN00014: 14 0.660632 0.752471 1.00000000 :BAN00015: 15 0.668928 0.812137 1.00000000 :BAN00016: 16 0.668928 0.812137 1.00000000 :BAN00017: 17 0.788525 0.821519 1.00000000 :BAN00018: 18 0.788525 0.821519 1.00000000 :BAN00019: 19 0.815568 0.908722 0.87590225 :BAN00020: 20 0.815568 0.908722 0.87590225 :BAN00021: 21 0.826445 0.908722 0.62409775 :BAN00022: 22 0.826445 0.908722 0.62409775 :BAN00023: 23 0.896904 0.909089 0.00000000 :BAN00024: 24 0.896904 0.909089 0.00000000 :BAN00025: 25 0.907765 1.012968 0.00000000 :BAN00026: 26 0.907765 1.012968 0.00000000 :BAN00027: 27 0.911577 1.012968 0.00000000 Energy to separate low and high energystates: 0.44520 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33753 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.003693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5359 0.7173 5.6500 0.0000 0.0000 0.0000 0.4154 0.3182 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: 1.9986 -2.5873 5.3266 -0.6474 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6629 0.2093 0.7024 0.6398 0.6903 5.6228 0.8248 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.255650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5417 2.5976 0.0839 0.0235 0.0000 0.0000 0.0000 0.0546 0.0464 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: 1.4935 0.1418 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0482 0.6896 2.4916 0.6823 0.0557 0.7783 0.0143 0.7771 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.689598691 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117664244 Ry :2S 001: 2S -1740.515628772 Ry :2PP001: 2P* -1679.323837382 Ry :2P 001: 2P -1348.653614398 Ry :3S 001: 3S -443.088782081 Ry :3PP001: 3P* -415.402446628 Ry :3P 001: 3P -338.556540270 Ry :3DD001: 3D* -295.539017063 Ry :3D 001: 3D -280.252116457 Ry :4S 001: 4S -114.239837708 Ry :4PP001: 4P* -101.671500914 Ry :4P 001: 4P -81.310168577 Ry :4DD001: 4D* -61.553442342 Ry :4D 001: 4D -57.853025952 Ry :5S 001: 5S -24.888445530 Ry :5PP001: 5P* -19.896470027 Ry :5P 001: 5P -14.882927148 Ry :4FF001: 4F* -31.852653935 Ry :4F 001: 4F -30.861604831 Ry :5DD001: 5D* -7.608070729 Ry :5D 001: 5D -6.859065197 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649563602 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.778439 0.000000 9559259.598848 9564262.377287 :RTO002: 2 5.139953 0.000000 123.823354 128.963307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7401016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.0027233 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2556494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7480462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0187103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0111405 :DIS : CHARGE DISTANCE ( 0.0187103 for atom 1 spin 1) 0.0149254 :BIG check (qbig,qrms,qtot) 0.624D-02 0.109D-01 0.149D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70816 DISTAN 0.0006761 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0043530 :REDuction and DMIX in Broyd: 1.0706 0.2000 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0232 Expected 0.0283 Next 0.0318 All 0.7923 :INFO : Bounds 0.817D-01 0.200D+00 0.315D+01 0.817D-01 :DIRM : MEMORY 8/8 RESCALE 5.920 RED 1.023 PRED 0.028 NEXT 0.032 :INFO : DMIXM and Projections 0.817D-01 0.318D-01 :DIRP : |BROYD|= 0.545D-02 |PRATT|= 0.239D-02 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.560D-02 |PRATT|= 0.159D-01 ANGLE= 88.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.714838 ------- AmC.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54113E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292141E-02 :DEN : DENSITY INTEGRALS = -22480.245903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65659 -3.65659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04099 -3.65659 -1.38440 v5,v5c,v5x -5.04099 -3.65659 -1.38440 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411028 -0.5098208 -0.5098208 -0.5098208 0.0479293 :EIG00006: 0.7254698 0.7254698 0.7254698 0.8207621 0.9031298 :EIG00011: 0.9031298 0.9031298 1.0258997 1.0258997 1.0258997 :EIG00016: 1.0956706 1.0956706 1.0956706 1.2129049 1.2129049 :EIG00021: 1.2206742 1.7099984 2.7721945 2.7721945 2.7721945 :EIG00026: 2.8134511 2.8134511 2.8134511 3.1224915 3.1224915 :EIG00031: 3.2182124 3.3470407 3.3470407 3.3470407 3.7372547 :EIG00036: 3.7372547 3.7372547 3.8064314 3.8064314 4.3465768 :EIG00041: 4.3465768 4.3465768 4.3706627 4.3706627 4.3706627 :EIG00046: 4.5184874 4.6130464 4.6130464 4.6130464 4.9184329 :EIG00051: 4.9184329 4.9289753 4.9289753 4.9289753 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411028 -2.6411028 -1.1542266 -1.1542266 -0.3197268 -0.3197268 -0.3197268 -0.3197268 0.0479293 0.0479293 0.7151837 0.7151837 0.7151837 0.7151837 0.7316812 0.7316812 0.8004113 0.8004113 0.9088165 0.9088165 0.9088165 0.9088165 0.9091816 0.9091816 1.0130044 1.0130044 1.0130044 1.0130044 1.0436402 1.0436402 1.0954929 1.0954929 1.0954929 1.0954929 1.1086546 1.1086546 1.2154996 1.2154996 1.2154996 1.2154996 1.2206742 1.2206742 1.7106759 1.7106759 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495243 0.727622 1.00000000 :BAN00013: 13 0.660676 0.752549 1.00000000 :BAN00014: 14 0.660676 0.752549 1.00000000 :BAN00015: 15 0.668973 0.812217 1.00000000 :BAN00016: 16 0.668973 0.812217 1.00000000 :BAN00017: 17 0.788587 0.821611 1.00000000 :BAN00018: 18 0.788587 0.821611 1.00000000 :BAN00019: 19 0.815662 0.908817 0.87582669 :BAN00020: 20 0.815662 0.908817 0.87582669 :BAN00021: 21 0.826532 0.908817 0.62417331 :BAN00022: 22 0.826532 0.908817 0.62417331 :BAN00023: 23 0.896995 0.909182 0.00000000 :BAN00024: 24 0.896995 0.909182 0.00000000 :BAN00025: 25 0.907856 1.013004 0.00000000 :BAN00026: 26 0.907856 1.013004 0.00000000 :BAN00027: 27 0.911667 1.013004 0.00000000 Energy to separate low and high energystates: 0.44524 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33761 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.977160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5420 0.7183 5.6163 0.0000 0.0000 0.0000 0.4170 0.3175 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6836 0.2154 0.6880 0.6407 0.6849 5.5891 0.8237 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6197 0.0830 0.0236 0.0000 0.0000 0.0000 0.0545 0.0455 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6770 2.5137 0.6814 0.0548 0.7694 0.0144 0.7679 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.692080286 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117380268 Ry :2S 001: 2S -1740.515351448 Ry :2PP001: 2P* -1679.323558082 Ry :2P 001: 2P -1348.653337141 Ry :3S 001: 3S -443.088525820 Ry :3PP001: 3P* -415.402188194 Ry :3P 001: 3P -338.556286855 Ry :3DD001: 3D* -295.538757991 Ry :3D 001: 3D -280.251858829 Ry :4S 001: 4S -114.239624723 Ry :4PP001: 4P* -101.671287310 Ry :4P 001: 4P -81.309963390 Ry :4DD001: 4D* -61.553235737 Ry :4D 001: 4D -57.852821740 Ry :5S 001: 5S -24.888289211 Ry :5PP001: 5P* -19.896316756 Ry :5P 001: 5P -14.882784419 Ry :4FF001: 4F* -31.852445849 Ry :4F 001: 4F -30.861397935 Ry :5DD001: 5D* -7.607937100 Ry :5D 001: 5D -6.858934745 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649469876 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.799028 0.000000 9559259.495000 9564262.294028 :RTO002: 2 5.142780 0.000000 123.823304 128.966084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7447686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9761899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2775161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052893 :DIS : CHARGE DISTANCE ( 0.0052893 for atom 2 spin 1) 0.0047512 :BIG check (qbig,qrms,qtot) 0.176D-02 0.338D-02 0.475D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.71085 DISTAN 0.0004719 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0012589 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.5342 Expected 0.0318 Next 0.1039 All 0.3029 :INFO : Bounds 0.163D+00 0.200D+00 0.962D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 5.577 RED 0.534 PRED 0.032 NEXT 0.104 :INFO : DMIXM and Projections 0.163D+00 0.104D+00 :DIRP : |BROYD|= 0.350D-03 |PRATT|= 0.314D-02 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.961D-02 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7477508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.718728 ------- AmC.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291983E-02 :DEN : DENSITY INTEGRALS = -22480.249687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65653 -3.65653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04093 -3.65653 -1.38440 v5,v5c,v5x -5.04093 -3.65653 -1.38440 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6410886 -0.5098141 -0.5098141 -0.5098141 0.0479483 :EIG00006: 0.7254908 0.7254908 0.7254908 0.8207781 0.9031519 :EIG00011: 0.9031519 0.9031519 1.0258969 1.0258969 1.0258969 :EIG00016: 1.0957016 1.0957016 1.0957016 1.2129059 1.2129059 :EIG00021: 1.2206856 1.7099960 2.7721987 2.7721987 2.7721987 :EIG00026: 2.8134540 2.8134540 2.8134540 3.1224896 3.1224896 :EIG00031: 3.2182105 3.3470629 3.3470629 3.3470629 3.7372591 :EIG00036: 3.7372591 3.7372591 3.8064461 3.8064461 4.3465783 :EIG00041: 4.3465783 4.3465783 4.3706598 4.3706598 4.3706598 :EIG00046: 4.5184991 4.6130459 4.6130459 4.6130459 4.9184254 :EIG00051: 4.9184254 4.9289750 4.9289750 4.9289750 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6410886 -2.6410886 -1.1542162 -1.1542162 -0.3197211 -0.3197211 -0.3197210 -0.3197210 0.0479483 0.0479483 0.7152046 0.7152046 0.7152046 0.7152046 0.7317025 0.7317025 0.8004291 0.8004291 0.9088390 0.9088390 0.9088390 0.9088390 0.9092020 0.9092020 1.0130018 1.0130018 1.0130018 1.0130018 1.0436373 1.0436373 1.0955238 1.0955238 1.0955238 1.0955238 1.1086844 1.1086844 1.2155005 1.2155005 1.2155005 1.2155005 1.2206856 1.2206856 1.7106736 1.7106736 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495251 0.727641 1.00000000 :BAN00013: 13 0.660692 0.752570 1.00000000 :BAN00014: 14 0.660692 0.752570 1.00000000 :BAN00015: 15 0.668990 0.812233 1.00000000 :BAN00016: 16 0.668990 0.812233 1.00000000 :BAN00017: 17 0.788594 0.821631 1.00000000 :BAN00018: 18 0.788594 0.821631 1.00000000 :BAN00019: 19 0.815683 0.908839 0.87580523 :BAN00020: 20 0.815683 0.908839 0.87580523 :BAN00021: 21 0.826551 0.908839 0.62419477 :BAN00022: 22 0.826551 0.908839 0.62419477 :BAN00023: 23 0.897014 0.909202 0.00000000 :BAN00024: 24 0.897014 0.909202 0.00000000 :BAN00025: 25 0.907876 1.013002 0.00000000 :BAN00026: 26 0.907876 1.013002 0.00000000 :BAN00027: 27 0.911686 1.013002 0.00000000 Energy to separate low and high energystates: 0.44525 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33763 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.945529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5417 0.7312 5.5721 0.0000 0.0000 0.0000 0.4216 0.3263 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6610 0.2151 0.6934 0.6537 0.6875 5.5449 0.8293 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.293950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5426 2.6342 0.0846 0.0236 0.0000 0.0000 0.0000 0.0551 0.0467 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: 1.4935 0.1419 0.1061 -0.3620 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0491 0.6833 2.5282 0.6813 0.0564 0.7733 0.0144 0.7739 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.683472439 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117349375 Ry :2S 001: 2S -1740.515318287 Ry :2PP001: 2P* -1679.323525637 Ry :2P 001: 2P -1348.653303977 Ry :3S 001: 3S -443.088486172 Ry :3PP001: 3P* -415.402149157 Ry :3P 001: 3P -338.556246526 Ry :3DD001: 3D* -295.538719165 Ry :3D 001: 3D -280.251819605 Ry :4S 001: 4S -114.239576893 Ry :4PP001: 4P* -101.671239634 Ry :4P 001: 4P -81.309914823 Ry :4DD001: 4D* -61.553187480 Ry :4D 001: 4D -57.852773275 Ry :5S 001: 5S -24.888243658 Ry :5PP001: 5P* -19.896272075 Ry :5P 001: 5P -14.882742749 Ry :4FF001: 4F* -31.852397866 Ry :4F 001: 4F -30.861349837 Ry :5DD001: 5D* -7.607898921 Ry :5D 001: 5D -6.858897769 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649382934 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.608819 0.000000 9559259.497626 9564262.106445 :RTO002: 2 5.144328 0.000000 123.823260 128.967588 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7599658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9445590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2939500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7477508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0352050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0176396 :DIS : CHARGE DISTANCE ( 0.0352050 for atom 1 spin 1) 0.0264223 :BIG check (qbig,qrms,qtot) 0.117D-01 0.197D-01 0.264D-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 9.71086 DISTAN 0.0008311 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0078213 :REDuction and DMIX in Broyd: 1.0485 0.2000 :INFO : Dynamic rescale 0.564D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 4.5663 Expected 0.1039 Next 0.0191 All 5.8939 :INFO : Bounds 0.817D-01 0.200D+00 0.525D+01 0.817D-01 :DIRM : MEMORY 8/8 RESCALE 5.639 RED 4.566 PRED 0.104 NEXT 0.019 :INFO : DMIXM and Projections 0.817D-01 0.191D-01 :DIRP : |BROYD|= 0.328D-02 |PRATT|= 0.280D-02 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.349D-02 |PRATT|= 0.284D-01 ANGLE= 88.7 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7479446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710431 ------- AmC.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85532E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3289656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3289656E-02 :DEN : DENSITY INTEGRALS = -22480.237657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65650 -3.65650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04084 -3.65650 -1.38434 v5,v5c,v5x -5.04084 -3.65650 -1.38434 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411346 -0.5098475 -0.5098475 -0.5098475 0.0478992 :EIG00006: 0.7254367 0.7254367 0.7254367 0.8207301 0.9030930 :EIG00011: 0.9030930 0.9030930 1.0258789 1.0258789 1.0258789 :EIG00016: 1.0956316 1.0956316 1.0956316 1.2128814 1.2128814 :EIG00021: 1.2206477 1.7099776 2.7721704 2.7721704 2.7721704 :EIG00026: 2.8134250 2.8134250 2.8134250 3.1224684 3.1224684 :EIG00031: 3.2181936 3.3470010 3.3470010 3.3470010 3.7372247 :EIG00036: 3.7372247 3.7372247 3.8064000 3.8064000 4.3465528 :EIG00041: 4.3465528 4.3465528 4.3706401 4.3706401 4.3706401 :EIG00046: 4.5184609 4.6130244 4.6130244 4.6130244 4.9184138 :EIG00051: 4.9184138 4.9289529 4.9289529 4.9289529 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411346 -2.6411346 -1.1542559 -1.1542559 -0.3197528 -0.3197528 -0.3197528 -0.3197528 0.0478992 0.0478992 0.7151501 0.7151501 0.7151501 0.7151501 0.7316483 0.7316483 0.8003778 0.8003778 0.9087799 0.9087799 0.9087799 0.9087799 0.9091461 0.9091461 1.0129835 1.0129835 1.0129835 1.0129835 1.0436194 1.0436194 1.0954539 1.0954539 1.0954539 1.0954539 1.1086158 1.1086158 1.2154762 1.2154762 1.2154762 1.2154762 1.2206477 1.2206477 1.7106551 1.7106551 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495218 0.727590 1.00000000 :BAN00013: 13 0.660647 0.752514 1.00000000 :BAN00014: 14 0.660647 0.752514 1.00000000 :BAN00015: 15 0.668944 0.812185 1.00000000 :BAN00016: 16 0.668944 0.812185 1.00000000 :BAN00017: 17 0.788560 0.821575 1.00000000 :BAN00018: 18 0.788560 0.821575 1.00000000 :BAN00019: 19 0.815626 0.908780 0.87584377 :BAN00020: 20 0.815626 0.908780 0.87584377 :BAN00021: 21 0.826498 0.908780 0.62415623 :BAN00022: 22 0.826498 0.908780 0.62415623 :BAN00023: 23 0.896960 0.909146 0.00000000 :BAN00024: 24 0.896960 0.909146 0.00000000 :BAN00025: 25 0.907820 1.012984 0.00000000 :BAN00026: 26 0.907820 1.012984 0.00000000 :BAN00027: 27 0.911632 1.012984 0.00000000 Energy to separate low and high energystates: 0.44522 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33758 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.969593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5407 0.7233 5.6051 0.0000 0.0000 0.0000 0.4198 0.3201 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6603 0.2141 0.7001 0.6457 0.6907 5.5779 0.8244 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.281669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5425 2.6229 0.0837 0.0236 0.0000 0.0000 0.0000 0.0550 0.0458 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: 1.4935 0.1418 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0490 0.6873 2.5169 0.6835 0.0555 0.7752 0.0144 0.7743 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684137017 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117523676 Ry :2S 001: 2S -1740.515489431 Ry :2PP001: 2P* -1679.323697668 Ry :2P 001: 2P -1348.653475082 Ry :3S 001: 3S -443.088648395 Ry :3PP001: 3P* -415.402312273 Ry :3P 001: 3P -338.556407578 Ry :3DD001: 3D* -295.538882524 Ry :3D 001: 3D -280.251982363 Ry :4S 001: 4S -114.239719925 Ry :4PP001: 4P* -101.671382917 Ry :4P 001: 4P -81.310053759 Ry :4DD001: 4D* -61.553327006 Ry :4D 001: 4D -57.852911520 Ry :5S 001: 5S -24.888350396 Ry :5PP001: 5P* -19.896376385 Ry :5P 001: 5P -14.882838710 Ry :4FF001: 4F* -31.852537898 Ry :4F 001: 4F -30.861489248 Ry :5DD001: 5D* -7.607987387 Ry :5D 001: 5D -6.858983640 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649525506 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.679702 0.000000 9559259.558503 9564262.238205 :RTO002: 2 5.144090 0.000000 123.823329 128.967419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7481832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9686232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2816684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7479446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0112569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084482 :DIS : CHARGE DISTANCE ( 0.0112569 for atom 1 spin 1) 0.0098526 :BIG check (qbig,qrms,qtot) 0.375D-02 0.704D-02 0.985D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70913 DISTAN 0.0004872 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0027411 :REDuction and DMIX in Broyd: 1.0805 0.2000 :INFO : Dynamic rescale 0.577D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.4830 Expected 0.0191 Next 0.0484 All 0.3537 :INFO : Bounds 0.163D+00 0.200D+00 0.207D+01 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 5.773 RED 0.483 PRED 0.019 NEXT 0.048 :INFO : DMIXM and Projections 0.163D+00 0.484D-01 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.336D-02 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.201D-01 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710142 ------- AmC.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85534E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291959E-02 :DEN : DENSITY INTEGRALS = -22480.236354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65652 -3.65652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04088 -3.65652 -1.38437 v5,v5c,v5x -5.04088 -3.65652 -1.38437 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411761 -0.5098797 -0.5098797 -0.5098797 0.0479301 :EIG00006: 0.7254336 0.7254336 0.7254336 0.8206934 0.9030480 :EIG00011: 0.9030480 0.9030480 1.0258717 1.0258717 1.0258717 :EIG00016: 1.0956324 1.0956324 1.0956324 1.2128720 1.2128720 :EIG00021: 1.2206680 1.7099668 2.7721665 2.7721665 2.7721665 :EIG00026: 2.8134276 2.8134276 2.8134276 3.1224634 3.1224634 :EIG00031: 3.2181887 3.3470223 3.3470223 3.3470223 3.7372252 :EIG00036: 3.7372252 3.7372252 3.8064106 3.8064106 4.3465529 :EIG00041: 4.3465529 4.3465529 4.3706344 4.3706344 4.3706344 :EIG00046: 4.5184673 4.6130252 4.6130252 4.6130252 4.9184161 :EIG00051: 4.9184161 4.9289592 4.9289592 4.9289592 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411761 -2.6411761 -1.1542935 -1.1542935 -0.3197829 -0.3197829 -0.3197829 -0.3197829 0.0479301 0.0479301 0.7151410 0.7151410 0.7151410 0.7151410 0.7316527 0.7316527 0.8003390 0.8003390 0.9087400 0.9087400 0.9087400 0.9087400 0.9091032 0.9091032 1.0129758 1.0129758 1.0129758 1.0129758 1.0436128 1.0436128 1.0954552 1.0954552 1.0954552 1.0954552 1.1086097 1.1086097 1.2154670 1.2154670 1.2154670 1.2154670 1.2206680 1.2206680 1.7106442 1.7106442 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495233 0.727604 1.00000000 :BAN00013: 13 0.660671 0.752498 1.00000000 :BAN00014: 14 0.660671 0.752498 1.00000000 :BAN00015: 15 0.668969 0.812150 1.00000000 :BAN00016: 16 0.668969 0.812150 1.00000000 :BAN00017: 17 0.788536 0.821534 1.00000000 :BAN00018: 18 0.788536 0.821534 1.00000000 :BAN00019: 19 0.815583 0.908740 0.87591163 :BAN00020: 20 0.815583 0.908740 0.87591163 :BAN00021: 21 0.826459 0.908740 0.62408837 :BAN00022: 22 0.826459 0.908740 0.62408837 :BAN00023: 23 0.896918 0.909103 0.00000000 :BAN00024: 24 0.896918 0.909103 0.00000000 :BAN00025: 25 0.907779 1.012976 0.00000000 :BAN00026: 26 0.907779 1.012976 0.00000000 :BAN00027: 27 0.911591 1.012976 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33755 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.979672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0923 5.5392 0.7231 5.6169 0.0000 0.0000 0.0000 0.4193 0.3204 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: 1.9986 -2.5873 5.3266 -0.6474 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0937 0.6649 0.2126 0.7029 0.6456 0.6890 5.5896 0.8256 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.273305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6145 0.0840 0.0236 0.0000 0.0000 0.0000 0.0551 0.0461 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6871 2.5084 0.6833 0.0558 0.7755 0.0144 0.7748 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.681823199 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117495610 Ry :2S 001: 2S -1740.515470221 Ry :2PP001: 2P* -1679.323676139 Ry :2P 001: 2P -1348.653455926 Ry :3S 001: 3S -443.088645210 Ry :3PP001: 3P* -415.402307781 Ry :3P 001: 3P -338.556405651 Ry :3DD001: 3D* -295.538877716 Ry :3D 001: 3D -280.251978420 Ry :4S 001: 4S -114.239734360 Ry :4PP001: 4P* -101.671397076 Ry :4P 001: 4P -81.310071698 Ry :4DD001: 4D* -61.553344427 Ry :4D 001: 4D -57.852930066 Ry :5S 001: 5S -24.888393690 Ry :5PP001: 5P* -19.896420775 Ry :5P 001: 5P -14.882886716 Ry :4FF001: 4F* -31.852555478 Ry :4F 001: 4F -30.861507354 Ry :5DD001: 5D* -7.608036820 Ry :5D 001: 5D -6.859033530 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649435738 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.596158 0.000000 9559259.505027 9564262.101184 :RTO002: 2 5.142979 0.000000 123.823301 128.966280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7464671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9787023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2733053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020256 :DIS : CHARGE DISTANCE ( 0.0028021 for atom 1 spin 1) 0.0024139 :BIG check (qbig,qrms,qtot) 0.934D-03 0.173D-02 0.241D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70973 DISTAN 0.0001519 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0006753 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.2810 Expected 0.0484 Next 0.1872 All 0.2483 :INFO : Bounds 0.327D+00 0.200D+00 0.534D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.588 RED 0.281 PRED 0.048 NEXT 0.187 :INFO : DMIXM and Projections 0.200D+00 0.187D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.124D-02 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.610D-02 ANGLE= 111.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7477776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.707490 ------- AmC.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3293174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3293174E-02 :DEN : DENSITY INTEGRALS = -22480.247934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65651 -3.65651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04089 -3.65651 -1.38439 v5,v5c,v5x -5.04089 -3.65651 -1.38439 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411048 -0.5098281 -0.5098281 -0.5098281 0.0479283 :EIG00006: 0.7254710 0.7254710 0.7254710 0.8207649 0.9031341 :EIG00011: 0.9031341 0.9031341 1.0258866 1.0258866 1.0258866 :EIG00016: 1.0956774 1.0956774 1.0956774 1.2128930 1.2128930 :EIG00021: 1.2206699 1.7099884 2.7721856 2.7721856 2.7721856 :EIG00026: 2.8134420 2.8134420 2.8134420 3.1224780 3.1224780 :EIG00031: 3.2182006 3.3470397 3.3470397 3.3470397 3.7372442 :EIG00036: 3.7372442 3.7372442 3.8064259 3.8064259 4.3465658 :EIG00041: 4.3465658 4.3465658 4.3706485 4.3706485 4.3706485 :EIG00046: 4.5184815 4.6130334 4.6130334 4.6130334 4.9184181 :EIG00051: 4.9184181 4.9289630 4.9289630 4.9289630 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411048 -2.6411048 -1.1542314 -1.1542314 -0.3197348 -0.3197348 -0.3197348 -0.3197348 0.0479283 0.0479283 0.7151851 0.7151851 0.7151851 0.7151851 0.7316821 0.7316821 0.8004149 0.8004149 0.9088208 0.9088208 0.9088208 0.9088208 0.9091852 0.9091852 1.0129914 1.0129914 1.0129914 1.0129914 1.0436270 1.0436270 1.0954995 1.0954995 1.0954995 1.0954995 1.1086609 1.1086609 1.2154877 1.2154877 1.2154877 1.2154877 1.2206699 1.2206699 1.7106660 1.7106660 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495236 0.727622 1.00000000 :BAN00013: 13 0.660673 0.752551 1.00000000 :BAN00014: 14 0.660673 0.752551 1.00000000 :BAN00015: 15 0.668970 0.812217 1.00000000 :BAN00016: 16 0.668970 0.812217 1.00000000 :BAN00017: 17 0.788582 0.821614 1.00000000 :BAN00018: 18 0.788582 0.821614 1.00000000 :BAN00019: 19 0.815665 0.908821 0.87581110 :BAN00020: 20 0.815665 0.908821 0.87581110 :BAN00021: 21 0.826534 0.908821 0.62418890 :BAN00022: 22 0.826534 0.908821 0.62418890 :BAN00023: 23 0.896997 0.909185 0.00000000 :BAN00024: 24 0.896997 0.909185 0.00000000 :BAN00025: 25 0.907858 1.012991 0.00000000 :BAN00026: 26 0.907858 1.012991 0.00000000 :BAN00027: 27 0.911669 1.012991 0.00000000 Energy to separate low and high energystates: 0.44524 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33761 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81618 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.979309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5393 0.7216 5.6179 0.0000 0.0000 0.0000 0.4172 0.3208 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6666 0.2127 0.7040 0.6440 0.6898 5.5907 0.8255 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.273299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5421 2.6148 0.0840 0.0235 0.0000 0.0000 0.0000 0.0547 0.0464 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6836 2.5087 0.6830 0.0558 0.7783 0.0143 0.7768 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684068524 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117366011 Ry :2S 001: 2S -1740.515337152 Ry :2PP001: 2P* -1679.323543891 Ry :2P 001: 2P -1348.653322822 Ry :3S 001: 3S -443.088506165 Ry :3PP001: 3P* -415.402169289 Ry :3P 001: 3P -338.556266029 Ry :3DD001: 3D* -295.538739341 Ry :3D 001: 3D -280.251839698 Ry :4S 001: 4S -114.239589515 Ry :4PP001: 4P* -101.671252366 Ry :4P 001: 4P -81.309926847 Ry :4DD001: 4D* -61.553199813 Ry :4D 001: 4D -57.852785488 Ry :5S 001: 5S -24.888260522 Ry :5PP001: 5P* -19.896289366 Ry :5P 001: 5P -14.882761392 Ry :4FF001: 4F* -31.852411130 Ry :4F 001: 4F -30.861363005 Ry :5DD001: 5D* -7.607918084 Ry :5D 001: 5D -6.858917089 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649439234 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.781118 0.000000 9559259.495000 9564262.276118 :RTO002: 2 5.141926 0.000000 123.823284 128.965210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7468362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9783396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2732990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7477776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020334 :DIS : CHARGE DISTANCE ( 0.0031057 for atom 1 spin 1) 0.0025695 :BIG check (qbig,qrms,qtot) 0.104D-02 0.186D-02 0.257D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.71030 DISTAN 0.0002965 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0008255 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.6286 Expected 0.1872 Next 0.1602 All 1.2595 :INFO : Bounds 0.159D+00 0.200D+00 0.624D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 5.477 RED 1.629 PRED 0.187 NEXT 0.160 :INFO : DMIXM and Projections 0.159D+00 0.160D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.188D-02 ANGLE= 96.2 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.609D-02 ANGLE= 71.7 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478486 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710671 ------- AmC.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3293075E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3293075E-02 :DEN : DENSITY INTEGRALS = -22480.240891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65651 -3.65651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04088 -3.65651 -1.38437 v5,v5c,v5x -5.04088 -3.65651 -1.38437 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411499 -0.5098613 -0.5098613 -0.5098613 0.0479183 :EIG00006: 0.7254407 0.7254407 0.7254407 0.8207211 0.9030797 :EIG00011: 0.9030797 0.9030797 1.0258748 1.0258748 1.0258748 :EIG00016: 1.0956401 1.0956401 1.0956401 1.2128764 1.2128764 :EIG00021: 1.2206609 1.7099749 2.7721696 2.7721696 2.7721696 :EIG00026: 2.8134292 2.8134292 2.8134292 3.1224653 3.1224653 :EIG00031: 3.2181910 3.3470178 3.3470178 3.3470178 3.7372271 :EIG00036: 3.7372271 3.7372271 3.8064076 3.8064076 4.3465538 :EIG00041: 4.3465538 4.3465538 4.3706365 4.3706365 4.3706365 :EIG00046: 4.5184651 4.6130238 4.6130238 4.6130238 4.9184148 :EIG00051: 4.9184148 4.9289559 4.9289559 4.9289559 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411499 -2.6411499 -1.1542709 -1.1542709 -0.3197660 -0.3197660 -0.3197660 -0.3197660 0.0479183 0.0479183 0.7151515 0.7151515 0.7151515 0.7151515 0.7316557 0.7316557 0.8003681 0.8003681 0.9087689 0.9087689 0.9087689 0.9087689 0.9091336 0.9091336 1.0129791 1.0129791 1.0129791 1.0129791 1.0436155 1.0436155 1.0954626 1.0954626 1.0954626 1.0954626 1.1086209 1.1086209 1.2154713 1.2154713 1.2154713 1.2154713 1.2206609 1.2206609 1.7106523 1.7106523 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495227 0.727601 1.00000000 :BAN00013: 13 0.660662 0.752513 1.00000000 :BAN00014: 14 0.660662 0.752513 1.00000000 :BAN00015: 15 0.668959 0.812174 1.00000000 :BAN00016: 16 0.668959 0.812174 1.00000000 :BAN00017: 17 0.788553 0.821563 1.00000000 :BAN00018: 18 0.788553 0.821563 1.00000000 :BAN00019: 19 0.815613 0.908769 0.87586775 :BAN00020: 20 0.815613 0.908769 0.87586775 :BAN00021: 21 0.826487 0.908769 0.62413225 :BAN00022: 22 0.826487 0.908769 0.62413225 :BAN00023: 23 0.896947 0.909134 0.00000000 :BAN00024: 24 0.896947 0.909134 0.00000000 :BAN00025: 25 0.907807 1.012979 0.00000000 :BAN00026: 26 0.907807 1.012979 0.00000000 :BAN00027: 27 0.911619 1.012979 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33757 :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 = 21.000 :FER : F E R M I - ENERGY = 0.80343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.115439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0918 5.5283 0.6938 5.7935 0.0000 0.0000 0.0000 0.4037 0.3057 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0933 0.6619 0.2017 0.7010 0.6163 0.6944 5.7663 0.8135 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.180671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5405 2.5256 0.0819 0.0236 0.0000 0.0000 0.0000 0.0538 0.0450 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0470 0.6901 2.4196 0.6889 0.0537 0.7697 0.0144 0.7680 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.686348485 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117439409 Ry :2S 001: 2S -1740.515414210 Ry :2PP001: 2P* -1679.323620040 Ry :2P 001: 2P -1348.653399897 Ry :3S 001: 3S -443.088588476 Ry :3PP001: 3P* -415.402251213 Ry :3P 001: 3P -338.556348610 Ry :3DD001: 3D* -295.538821192 Ry :3D 001: 3D -280.251921796 Ry :4S 001: 4S -114.239674021 Ry :4PP001: 4P* -101.671336809 Ry :4P 001: 4P -81.310011391 Ry :4DD001: 4D* -61.553284286 Ry :4D 001: 4D -57.852869976 Ry :5S 001: 5S -24.888341470 Ry :5PP001: 5P* -19.896369484 Ry :5P 001: 5P -14.882838593 Ry :4FF001: 4F* -31.852495788 Ry :4F 001: 4F -30.861447667 Ry :5DD001: 5D* -7.607991687 Ry :5D 001: 5D -6.858989431 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649473155 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5001.656548 0.000000 9559259.495636 9564261.152184 :RTO002: 2 5.133840 0.000000 123.823310 128.957150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7033331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 92.1144692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.1806710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1221154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0678507 :DIS : CHARGE DISTANCE ( 0.1221154 for atom 1 spin 1) 0.0949831 :BIG check (qbig,qrms,qtot) 0.407D-01 0.698D-01 0.950D-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 9.70974 DISTAN 0.0032964 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0276760 :REDuction and DMIX in Broyd: 0.9270 0.1854 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 24.9758 Expected 0.1602 Next 0.0080 All 32.0115 :INFO : Bounds 0.794D-01 0.200D+00 0.125D+02 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 5.589 RED 24.976 PRED 0.160 NEXT 0.008 :INFO : DMIXM and Projections 0.794D-01 0.798D-02 :DIRP : |BROYD|= 0.803D-03 |PRATT|= 0.107D-01 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.977D-01 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.712282 ------- AmC.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292123E-02 :DEN : DENSITY INTEGRALS = -22480.242365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65653 -3.65653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04089 -3.65653 -1.38436 v5,v5c,v5x -5.04089 -3.65653 -1.38436 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411260 -0.5098423 -0.5098423 -0.5098423 0.0479132 :EIG00006: 0.7254489 0.7254489 0.7254489 0.8207450 0.9031066 :EIG00011: 0.9031066 0.9031066 1.0258838 1.0258838 1.0258838 :EIG00016: 1.0956478 1.0956478 1.0956478 1.2128850 1.2128850 :EIG00021: 1.2206594 1.7099832 2.7721774 2.7721774 2.7721774 :EIG00026: 2.8134340 2.8134340 2.8134340 3.1224736 3.1224736 :EIG00031: 3.2181953 3.3470188 3.3470188 3.3470188 3.7372342 :EIG00036: 3.7372342 3.7372342 3.8064100 3.8064100 4.3465596 :EIG00041: 4.3465596 4.3465596 4.3706438 4.3706438 4.3706438 :EIG00046: 4.5184698 4.6130304 4.6130304 4.6130304 4.9184187 :EIG00051: 4.9184187 4.9289582 4.9289582 4.9289582 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411260 -2.6411260 -1.1542491 -1.1542491 -0.3197479 -0.3197479 -0.3197479 -0.3197479 0.0479132 0.0479132 0.7151622 0.7151622 0.7151622 0.7151622 0.7316610 0.7316610 0.8003929 0.8003929 0.9087937 0.9087937 0.9087937 0.9087937 0.9091596 0.9091596 1.0129883 1.0129883 1.0129883 1.0129883 1.0436243 1.0436243 1.0954702 1.0954702 1.0954702 1.0954702 1.1086312 1.1086312 1.2154798 1.2154798 1.2154798 1.2154798 1.2206594 1.2206594 1.7106606 1.7106606 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495227 0.727604 1.00000000 :BAN00013: 13 0.660659 0.752527 1.00000000 :BAN00014: 14 0.660659 0.752527 1.00000000 :BAN00015: 15 0.668956 0.812194 1.00000000 :BAN00016: 16 0.668956 0.812194 1.00000000 :BAN00017: 17 0.788569 0.821589 1.00000000 :BAN00018: 18 0.788569 0.821589 1.00000000 :BAN00019: 19 0.815638 0.908794 0.87583774 :BAN00020: 20 0.815638 0.908794 0.87583774 :BAN00021: 21 0.826511 0.908794 0.62416263 :BAN00022: 22 0.826511 0.908794 0.62416263 :BAN00023: 23 0.896972 0.909160 0.00000000 :BAN00024: 24 0.896972 0.909160 0.00000000 :BAN00025: 25 0.907830 1.012988 0.00000000 :BAN00026: 26 0.907830 1.012988 0.00000000 :BAN00027: 27 0.911642 1.012988 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33759 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81016 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.947413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5413 0.7312 5.5743 0.0000 0.0000 0.0000 0.4210 0.3270 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6609 0.2147 0.6940 0.6536 0.6861 5.5471 0.8291 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.291544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5425 2.6318 0.0846 0.0236 0.0000 0.0000 0.0000 0.0551 0.0467 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5179 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0491 0.6834 2.5258 0.6824 0.0564 0.7684 0.0144 0.7726 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684563833 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117437460 Ry :2S 001: 2S -1740.515408932 Ry :2PP001: 2P* -1679.323615681 Ry :2P 001: 2P -1348.653394605 Ry :3S 001: 3S -443.088577507 Ry :3PP001: 3P* -415.402240618 Ry :3P 001: 3P -338.556337407 Ry :3DD001: 3D* -295.538810718 Ry :3D 001: 3D -280.251911066 Ry :4S 001: 4S -114.239660022 Ry :4PP001: 4P* -101.671322856 Ry :4P 001: 4P -81.309996453 Ry :4DD001: 4D* -61.553269404 Ry :4D 001: 4D -57.852854766 Ry :5S 001: 5S -24.888315966 Ry :5PP001: 5P* -19.896343415 Ry :5P 001: 5P -14.882810687 Ry :4FF001: 4F* -31.852480487 Ry :4F 001: 4F -30.861432226 Ry :5DD001: 5D* -7.607963077 Ry :5D 001: 5D -6.858960601 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649489368 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.869680 0.000000 9559259.514576 9564262.384256 :RTO002: 2 5.144288 0.000000 123.823314 128.967602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7604870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9464434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2915442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0335935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0158930 :DIS : CHARGE DISTANCE ( 0.0335935 for atom 1 spin 1) 0.0247432 :BIG check (qbig,qrms,qtot) 0.112D-01 0.186D-01 0.247D-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 9.70996 DISTAN 0.0007430 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0073885 :REDuction and DMIX in Broyd: 1.0517 0.2000 :INFO : Dynamic rescale 0.563D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.2471 Expected 0.0080 Next 0.0180 All 0.2665 :INFO : Bounds 0.159D+00 0.200D+00 0.556D+01 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 5.629 RED 0.247 PRED 0.008 NEXT 0.018 :INFO : DMIXM and Projections 0.159D+00 0.180D-01 :DIRP : |BROYD|= 0.274D-02 |PRATT|= 0.485D-02 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.294D-02 |PRATT|= 0.521D-01 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7480259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710781 ------- AmC.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85531E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3306397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3306397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292414E-02 :DEN : DENSITY INTEGRALS = -22480.235407 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65652 -3.65652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04083 -3.65652 -1.38432 v5,v5c,v5x -5.04083 -3.65652 -1.38432 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411665 -0.5098740 -0.5098740 -0.5098740 0.0478678 :EIG00006: 0.7254011 0.7254011 0.7254011 0.8207089 0.9030594 :EIG00011: 0.9030594 0.9030594 1.0258651 1.0258651 1.0258651 :EIG00016: 1.0955870 1.0955870 1.0955870 1.2128597 1.2128597 :EIG00021: 1.2206248 1.7099702 2.7721506 2.7721506 2.7721506 :EIG00026: 2.8134088 2.8134088 2.8134088 3.1224511 3.1224511 :EIG00031: 3.2181800 3.3469627 3.3469627 3.3469627 3.7372028 :EIG00036: 3.7372028 3.7372028 3.8063664 3.8063664 4.3465357 :EIG00041: 4.3465357 4.3465357 4.3706228 4.3706228 4.3706228 :EIG00046: 4.5184327 4.6130076 4.6130076 4.6130076 4.9184071 :EIG00051: 4.9184071 4.9289366 4.9289366 4.9289366 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411665 -2.6411665 -1.1542853 -1.1542853 -0.3197785 -0.3197785 -0.3197784 -0.3197784 0.0478678 0.0478678 0.7151147 0.7151147 0.7151147 0.7151147 0.7316125 0.7316125 0.8003539 0.8003539 0.9087460 0.9087460 0.9087460 0.9087460 0.9091152 0.9091152 1.0129694 1.0129694 1.0129694 1.0129694 1.0436057 1.0436057 1.0954095 1.0954095 1.0954095 1.0954095 1.1085720 1.1085720 1.2154547 1.2154547 1.2154547 1.2154547 1.2206248 1.2206248 1.7106476 1.7106476 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495196 0.727558 1.00000000 :BAN00013: 13 0.660616 0.752480 1.00000000 :BAN00014: 14 0.660616 0.752480 1.00000000 :BAN00015: 15 0.668912 0.812155 1.00000000 :BAN00016: 16 0.668912 0.812155 1.00000000 :BAN00017: 17 0.788541 0.821544 1.00000000 :BAN00018: 18 0.788541 0.821544 1.00000000 :BAN00019: 19 0.815591 0.908746 0.87586321 :BAN00020: 20 0.815591 0.908746 0.87586321 :BAN00021: 21 0.826468 0.908746 0.62413679 :BAN00022: 22 0.826468 0.908746 0.62413679 :BAN00023: 23 0.896928 0.909115 0.00000000 :BAN00024: 24 0.896928 0.909115 0.00000000 :BAN00025: 25 0.907785 1.012969 0.00000000 :BAN00026: 26 0.907785 1.012969 0.00000000 :BAN00027: 27 0.911597 1.012969 0.00000000 Energy to separate low and high energystates: 0.44520 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33755 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.937732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5430 0.7322 5.5619 0.0000 0.0000 0.0000 0.4216 0.3274 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: 1.9986 -2.5873 5.3266 -0.6474 0.0776 0.1620 0.0272 0.1933 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6495 0.2164 0.6935 0.6547 0.6903 5.5346 0.8292 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.298925 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5426 2.6391 0.0846 0.0236 0.0000 0.0000 0.0000 0.0551 0.0467 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: 1.4935 0.1418 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0491 0.6824 2.5331 0.6833 0.0564 0.7732 0.0144 0.7739 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.687983555 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117522406 Ry :2S 001: 2S -1740.515495526 Ry :2PP001: 2P* -1679.323701983 Ry :2P 001: 2P -1348.653481212 Ry :3S 001: 3S -443.088662630 Ry :3PP001: 3P* -415.402326099 Ry :3P 001: 3P -338.556421813 Ry :3DD001: 3D* -295.538896332 Ry :3D 001: 3D -280.251996445 Ry :4S 001: 4S -114.239733620 Ry :4PP001: 4P* -101.671396617 Ry :4P 001: 4P -81.310068333 Ry :4DD001: 4D* -61.553341710 Ry :4D 001: 4D -57.852926583 Ry :5S 001: 5S -24.888381234 Ry :5PP001: 5P* -19.896408181 Ry :5P 001: 5P -14.882873615 Ry :4FF001: 4F* -31.852553685 Ry :4F 001: 4F -30.861505157 Ry :5DD001: 5D* -7.608023714 Ry :5D 001: 5D -6.859020414 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649627746 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.983499 0.000000 9559259.530651 9564262.514149 :RTO002: 2 5.144780 0.000000 123.823370 128.968150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7627879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9367622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2989251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7480259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2704601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0420578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0215045 :DIS : CHARGE DISTANCE ( 0.0420578 for atom 1 spin 1) 0.0317811 :BIG check (qbig,qrms,qtot) 0.140D-01 0.236D-01 0.318D-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 9.70867 DISTAN 0.0010334 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0093934 :REDuction and DMIX in Broyd: 1.0384 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.3324 Expected 0.0180 Next 0.0142 All 1.2724 :INFO : Bounds 0.125D+00 0.200D+00 0.704D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 5.614 RED 1.332 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.125D+00 0.142D-01 :DIRP : |BROYD|= 0.210D-02 |PRATT|= 0.529D-02 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.229D-02 |PRATT|= 0.521D-01 ANGLE= 86.7 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.713354 ------- AmC.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3304626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292586E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292586E-02 :DEN : DENSITY INTEGRALS = -22480.239323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65653 -3.65653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04088 -3.65653 -1.38436 v5,v5c,v5x -5.04088 -3.65653 -1.38436 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411482 -0.5098594 -0.5098594 -0.5098594 0.0479109 :EIG00006: 0.7254361 0.7254361 0.7254361 0.8207249 0.9030812 :EIG00011: 0.9030812 0.9030812 1.0258766 1.0258766 1.0258766 :EIG00016: 1.0956328 1.0956328 1.0956328 1.2128758 1.2128758 :EIG00021: 1.2206569 1.7099772 2.7721693 2.7721693 2.7721693 :EIG00026: 2.8134282 2.8134282 2.8134282 3.1224661 3.1224661 :EIG00031: 3.2181911 3.3470105 3.3470105 3.3470105 3.7372256 :EIG00036: 3.7372256 3.7372256 3.8064026 3.8064026 4.3465539 :EIG00041: 4.3465539 4.3465539 4.3706365 4.3706365 4.3706365 :EIG00046: 4.5184622 4.6130247 4.6130247 4.6130247 4.9184160 :EIG00051: 4.9184160 4.9289547 4.9289547 4.9289547 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411482 -2.6411482 -1.1542690 -1.1542690 -0.3197642 -0.3197642 -0.3197642 -0.3197642 0.0479109 0.0479109 0.7151476 0.7151476 0.7151476 0.7151476 0.7316502 0.7316502 0.8003714 0.8003714 0.9087698 0.9087698 0.9087698 0.9087698 0.9091356 0.9091356 1.0129809 1.0129809 1.0129809 1.0129809 1.0436173 1.0436173 1.0954554 1.0954554 1.0954554 1.0954554 1.1086145 1.1086145 1.2154707 1.2154707 1.2154707 1.2154707 1.2206569 1.2206569 1.7106546 1.7106546 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495224 0.727596 1.00000000 :BAN00013: 13 0.660655 0.752511 1.00000000 :BAN00014: 14 0.660655 0.752511 1.00000000 :BAN00015: 15 0.668952 0.812174 1.00000000 :BAN00016: 16 0.668952 0.812174 1.00000000 :BAN00017: 17 0.788555 0.821565 1.00000000 :BAN00018: 18 0.788555 0.821565 1.00000000 :BAN00019: 19 0.815613 0.908770 0.87586457 :BAN00020: 20 0.815613 0.908770 0.87586457 :BAN00021: 21 0.826488 0.908770 0.62413543 :BAN00022: 22 0.826488 0.908770 0.62413543 :BAN00023: 23 0.896948 0.909136 0.00000000 :BAN00024: 24 0.896948 0.909136 0.00000000 :BAN00025: 25 0.907807 1.012981 0.00000000 :BAN00026: 26 0.907807 1.012981 0.00000000 :BAN00027: 27 0.911619 1.012981 0.00000000 Energy to separate low and high energystates: 0.44522 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33757 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.982627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5384 0.7232 5.6204 0.0000 0.0000 0.0000 0.4188 0.3208 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6679 0.2118 0.7057 0.6456 0.6883 5.5932 0.8239 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.269872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6108 0.0842 0.0235 0.0000 0.0000 0.0000 0.0549 0.0465 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6859 2.5048 0.6838 0.0560 0.7711 0.0143 0.7755 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684551121 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117475060 Ry :2S 001: 2S -1740.515447039 Ry :2PP001: 2P* -1679.323653659 Ry :2P 001: 2P -1348.653432716 Ry :3S 001: 3S -443.088615437 Ry :3PP001: 3P* -415.402278668 Ry :3P 001: 3P -338.556375073 Ry :3DD001: 3D* -295.538848788 Ry :3D 001: 3D -280.251949063 Ry :4S 001: 4S -114.239693873 Ry :4PP001: 4P* -101.671356767 Ry :4P 001: 4P -81.310029822 Ry :4DD001: 4D* -61.553302923 Ry :4D 001: 4D -57.852888154 Ry :5S 001: 5S -24.888348711 Ry :5PP001: 5P* -19.896376082 Ry :5P 001: 5P -14.882843007 Ry :4FF001: 4F* -31.852514380 Ry :4F 001: 4F -30.861466041 Ry :5DD001: 5D* -7.607994625 Ry :5D 001: 5D -6.858991863 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649497871 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.951378 0.000000 9559259.518396 9564262.469774 :RTO002: 2 5.143123 0.000000 123.823322 128.966445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7469458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9816571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2698717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005653 :DIS : CHARGE DISTANCE ( 0.0010482 for atom 1 spin 1) 0.0008067 :BIG check (qbig,qrms,qtot) 0.349D-03 0.595D-03 0.807D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70970 DISTAN 0.0001164 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0002463 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.0818 Expected 0.0142 Next 0.4336 All 0.0281 :INFO : Bounds 0.250D+00 0.200D+00 0.231D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.161 RED 0.082 PRED 0.014 NEXT 0.434 :INFO : DMIXM and Projections 0.200D+00 0.434D+00 :DIRP : |BROYD|= 0.662D-03 |PRATT|= 0.878D-03 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.976D-03 |PRATT|= 0.235D-02 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710457 ------- AmC.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3302829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292405E-02 :DEN : DENSITY INTEGRALS = -22480.241139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65653 -3.65653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04090 -3.65653 -1.38437 v5,v5c,v5x -5.04090 -3.65653 -1.38437 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411488 -0.5098604 -0.5098604 -0.5098604 0.0479162 :EIG00006: 0.7254395 0.7254395 0.7254395 0.8207229 0.9030820 :EIG00011: 0.9030820 0.9030820 1.0258772 1.0258772 1.0258772 :EIG00016: 1.0956382 1.0956382 1.0956382 1.2128768 1.2128768 :EIG00021: 1.2206589 1.7099729 2.7721706 2.7721706 2.7721706 :EIG00026: 2.8134292 2.8134292 2.8134292 3.1224685 3.1224685 :EIG00031: 3.2181856 3.3470162 3.3470162 3.3470162 3.7372296 :EIG00036: 3.7372296 3.7372296 3.8064063 3.8064063 4.3465538 :EIG00041: 4.3465538 4.3465538 4.3706373 4.3706373 4.3706373 :EIG00046: 4.5184644 4.6130260 4.6130260 4.6130260 4.9184166 :EIG00051: 4.9184166 4.9289550 4.9289550 4.9289550 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411488 -2.6411488 -1.1542698 -1.1542698 -0.3197651 -0.3197651 -0.3197651 -0.3197651 0.0479162 0.0479162 0.7151506 0.7151506 0.7151506 0.7151506 0.7316540 0.7316540 0.8003700 0.8003700 0.9087708 0.9087708 0.9087708 0.9087708 0.9091357 0.9091357 1.0129815 1.0129815 1.0129815 1.0129815 1.0436180 1.0436180 1.0954608 1.0954608 1.0954608 1.0954608 1.1086194 1.1086194 1.2154717 1.2154717 1.2154717 1.2154717 1.2206589 1.2206589 1.7106503 1.7106503 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495226 0.727600 1.00000000 :BAN00013: 13 0.660660 0.752513 1.00000000 :BAN00014: 14 0.660660 0.752513 1.00000000 :BAN00015: 15 0.668957 0.812175 1.00000000 :BAN00016: 16 0.668957 0.812175 1.00000000 :BAN00017: 17 0.788554 0.821565 1.00000000 :BAN00018: 18 0.788554 0.821565 1.00000000 :BAN00019: 19 0.815614 0.908771 0.87586457 :BAN00020: 20 0.815614 0.908771 0.87586457 :BAN00021: 21 0.826489 0.908771 0.62413543 :BAN00022: 22 0.826489 0.908771 0.62413543 :BAN00023: 23 0.896949 0.909136 0.00000000 :BAN00024: 24 0.896949 0.909136 0.00000000 :BAN00025: 25 0.907808 1.012982 0.00000000 :BAN00026: 26 0.907808 1.012982 0.00000000 :BAN00027: 27 0.911620 1.012982 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33757 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.962448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5411 0.7275 5.5932 0.0000 0.0000 0.0000 0.4188 0.3253 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6638 0.2145 0.6991 0.6500 0.6888 5.5660 0.8266 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.280974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6216 0.0846 0.0236 0.0000 0.0000 0.0000 0.0549 0.0469 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6861 2.5155 0.6838 0.0564 0.7733 0.0144 0.7745 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.684730737 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117439103 Ry :2S 001: 2S -1740.515414384 Ry :2PP001: 2P* -1679.323620144 Ry :2P 001: 2P -1348.653400072 Ry :3S 001: 3S -443.088587441 Ry :3PP001: 3P* -415.402250392 Ry :3P 001: 3P -338.556347206 Ry :3DD001: 3D* -295.538820453 Ry :3D 001: 3D -280.251920920 Ry :4S 001: 4S -114.239667927 Ry :4PP001: 4P* -101.671330796 Ry :4P 001: 4P -81.310004841 Ry :4DD001: 4D* -61.553277932 Ry :4D 001: 4D -57.852863508 Ry :5S 001: 5S -24.888336596 Ry :5PP001: 5P* -19.896364875 Ry :5P 001: 5P -14.882834841 Ry :4FF001: 4F* -31.852489848 Ry :4F 001: 4F -30.861441652 Ry :5DD001: 5D* -7.607988577 Ry :5D 001: 5D -6.858986530 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649490537 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.773862 0.000000 9559259.496751 9564262.270612 :RTO002: 2 5.143084 0.000000 123.823313 128.966397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7560231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9614782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2809737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0198567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0078450 :DIS : CHARGE DISTANCE ( 0.0198567 for atom 1 spin 1) 0.0138508 :BIG check (qbig,qrms,qtot) 0.662D-02 0.107D-01 0.139D-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 9.71005 DISTAN 0.0004480 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0043031 :REDuction and DMIX in Broyd: 1.0727 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 12.6500 Expected 0.4336 Next 0.0296 All 16.1059 :INFO : Bounds 0.100D+00 0.200D+00 0.338D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.541 RED 12.650 PRED 0.434 NEXT 0.030 :INFO : DMIXM and Projections 0.100D+00 0.296D-01 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.181D-02 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.191D-01 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.710668 ------- AmC.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3291684E-02 :DEN : DENSITY INTEGRALS = -22480.237978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65651 -3.65651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04086 -3.65651 -1.38435 v5,v5c,v5x -5.04086 -3.65651 -1.38435 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411565 -0.5098657 -0.5098657 -0.5098657 0.0479075 :EIG00006: 0.7254301 0.7254301 0.7254301 0.8207145 0.9030709 :EIG00011: 0.9030709 0.9030709 1.0258731 1.0258731 1.0258731 :EIG00016: 1.0956259 1.0956259 1.0956259 1.2128724 1.2128724 :EIG00021: 1.2206529 1.7099718 2.7721654 2.7721654 2.7721654 :EIG00026: 2.8134239 2.8134239 2.8134239 3.1224631 3.1224631 :EIG00031: 3.2181867 3.3470047 3.3470047 3.3470047 3.7372214 :EIG00036: 3.7372214 3.7372214 3.8063984 3.8063984 4.3465498 :EIG00041: 4.3465498 4.3465498 4.3706334 4.3706334 4.3706334 :EIG00046: 4.5184582 4.6130214 4.6130214 4.6130214 4.9184136 :EIG00051: 4.9184136 4.9289517 4.9289517 4.9289517 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411565 -2.6411565 -1.1542763 -1.1542763 -0.3197701 -0.3197701 -0.3197701 -0.3197701 0.0479075 0.0479075 0.7151411 0.7151411 0.7151411 0.7151411 0.7316447 0.7316447 0.8003608 0.8003608 0.9087598 0.9087598 0.9087598 0.9087598 0.9091254 0.9091254 1.0129774 1.0129774 1.0129774 1.0129774 1.0436139 1.0436139 1.0954485 1.0954485 1.0954485 1.0954485 1.1086073 1.1086073 1.2154673 1.2154673 1.2154673 1.2154673 1.2206529 1.2206529 1.7106492 1.7106492 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495220 0.727591 1.00000000 :BAN00013: 13 0.660652 0.752503 1.00000000 :BAN00014: 14 0.660652 0.752503 1.00000000 :BAN00015: 15 0.668949 0.812166 1.00000000 :BAN00016: 16 0.668949 0.812166 1.00000000 :BAN00017: 17 0.788548 0.821555 1.00000000 :BAN00018: 18 0.788548 0.821555 1.00000000 :BAN00019: 19 0.815604 0.908760 0.87587281 :BAN00020: 20 0.815604 0.908760 0.87587281 :BAN00021: 21 0.826479 0.908760 0.62412719 :BAN00022: 22 0.826479 0.908760 0.62412719 :BAN00023: 23 0.896939 0.909125 0.00000000 :BAN00024: 24 0.896939 0.909125 0.00000000 :BAN00025: 25 0.907798 1.012977 0.00000000 :BAN00026: 26 0.907798 1.012977 0.00000000 :BAN00027: 27 0.911610 1.012977 0.00000000 Energy to separate low and high energystates: 0.44522 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33756 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.981123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0925 5.5391 0.7233 5.6181 0.0000 0.0000 0.0000 0.4188 0.3210 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: 1.9986 -2.5873 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0939 0.6646 0.2125 0.7019 0.6458 0.6880 5.5909 0.8247 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.270987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5423 2.6119 0.0842 0.0235 0.0000 0.0000 0.0000 0.0550 0.0464 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0488 0.6875 2.5059 0.6840 0.0560 0.7712 0.0144 0.7739 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.682966531 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117491594 Ry :2S 001: 2S -1740.515463553 Ry :2PP001: 2P* -1679.323670143 Ry :2P 001: 2P -1348.653449226 Ry :3S 001: 3S -443.088632073 Ry :3PP001: 3P* -415.402295327 Ry :3P 001: 3P -338.556391640 Ry :3DD001: 3D* -295.538865427 Ry :3D 001: 3D -280.251965691 Ry :4S 001: 4S -114.239709216 Ry :4PP001: 4P* -101.671372127 Ry :4P 001: 4P -81.310044946 Ry :4DD001: 4D* -61.553318091 Ry :4D 001: 4D -57.852903261 Ry :5S 001: 5S -24.888362914 Ry :5PP001: 5P* -19.896390186 Ry :5P 001: 5P -14.882856749 Ry :4FF001: 4F* -31.852529679 Ry :4F 001: 4F -30.861481307 Ry :5DD001: 5D* -7.608007832 Ry :5D 001: 5D -6.859004882 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649505877 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.870507 0.000000 9559259.520465 9564262.390972 :RTO002: 2 5.143159 0.000000 123.823323 128.966481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7473347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9801536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2709866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99847 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2705745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003330 :DIS : CHARGE DISTANCE ( 0.0020397 for atom 1 spin 1) 0.0011864 :BIG check (qbig,qrms,qtot) 0.680D-03 0.103D-02 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70943 DISTAN 0.0001364 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0004319 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.2266 Expected 0.0296 Next 0.2842 All 0.1036 :INFO : Bounds 0.200D+00 0.200D+00 0.352D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.240 RED 0.227 PRED 0.030 NEXT 0.284 :INFO : DMIXM and Projections 0.200D+00 0.284D+00 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.104D-02 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.849D-03 |PRATT|= 0.396D-02 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.708738 ------- AmC.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: AmC-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.48643 9.48643 9.48643 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 213.42647 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Am VCOUL-ZERO = 0.54111E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.85533E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3303473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3292308E-02 :DEN : DENSITY INTEGRALS = -22480.241037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.65650 -3.65650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.04087 -3.65650 -1.38437 v5,v5c,v5x -5.04087 -3.65650 -1.38437 :VZERY:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 :VZERX:v0,v0c,v0x -0.85838 0.00000 -0.85838 v5,v5c,v5x -0.85838 0.00000 -0.85838 ------- AmC.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)= -2.6750 E(BOTTOM)= -2.918 E(TOP)= -2.432 LOCAL ORBITAL :E1_0001: E( 1)= -0.5330 E(BOTTOM)= -1.176 E(TOP)= 0.110 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)= 0.6000 E(BOTTOM)= 0.600 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.5040 E(BOTTOM)= -0.504 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.6411489 -0.5098611 -0.5098611 -0.5098611 0.0479197 :EIG00006: 0.7254420 0.7254420 0.7254420 0.8207225 0.9030816 :EIG00011: 0.9030816 0.9030816 1.0258743 1.0258743 1.0258743 :EIG00016: 1.0956425 1.0956425 1.0956425 1.2128756 1.2128756 :EIG00021: 1.2206613 1.7099732 2.7721699 2.7721699 2.7721699 :EIG00026: 2.8134289 2.8134289 2.8134289 3.1224659 3.1224659 :EIG00031: 3.2181877 3.3470191 3.3470191 3.3470191 3.7372273 :EIG00036: 3.7372273 3.7372273 3.8064085 3.8064085 4.3465536 :EIG00041: 4.3465536 4.3465536 4.3706350 4.3706350 4.3706350 :EIG00046: 4.5184652 4.6130236 4.6130236 4.6130236 4.9184140 :EIG00051: 4.9184140 4.9289548 4.9289548 4.9289548 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- AmC.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: -2.6411489 -2.6411489 -1.1542702 -1.1542702 -0.3197660 -0.3197660 -0.3197660 -0.3197660 0.0479197 0.0479197 0.7151528 0.7151528 0.7151528 0.7151528 0.7316570 0.7316570 0.8003696 0.8003696 0.9087708 0.9087708 0.9087708 0.9087708 0.9091353 0.9091353 1.0129787 1.0129787 1.0129787 1.0129787 1.0436151 1.0436151 1.0954650 1.0954650 1.0954650 1.0954650 1.1086231 1.1086231 1.2154705 1.2154705 1.2154705 1.2154705 1.2206613 1.2206613 1.7106507 1.7106507 ******************************************************** ------- AmC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.495227 0.727603 1.00000000 :BAN00013: 13 0.660663 0.752515 1.00000000 :BAN00014: 14 0.660663 0.752515 1.00000000 :BAN00015: 15 0.668960 0.812175 1.00000000 :BAN00016: 16 0.668960 0.812175 1.00000000 :BAN00017: 17 0.788553 0.821565 1.00000000 :BAN00018: 18 0.788553 0.821565 1.00000000 :BAN00019: 19 0.815614 0.908771 0.87586565 :BAN00020: 20 0.815614 0.908771 0.87586565 :BAN00021: 21 0.826488 0.908771 0.62413435 :BAN00022: 22 0.826488 0.908771 0.62413435 :BAN00023: 23 0.896949 0.909135 0.00000000 :BAN00024: 24 0.896949 0.909135 0.00000000 :BAN00025: 25 0.907808 1.012979 0.00000000 :BAN00026: 26 0.907808 1.012979 0.00000000 :BAN00027: 27 0.911620 1.012979 0.00000000 Energy to separate low and high energystates: 0.44523 :NLDA : NUMBER OF ELECTRONS = 21.000 :FLDA : F E R M I - ENERGY = 1.33757 :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 = 21.000 :FER : F E R M I - ENERGY = 0.81504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.976611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0924 5.5408 0.7208 5.6145 0.0000 0.0000 0.0000 0.4162 0.3210 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: 1.9986 -2.5872 5.3266 -0.6473 0.0776 0.1621 0.0272 0.1934 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0938 0.6734 0.2142 0.7035 0.6433 0.6912 5.5873 0.8247 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.275531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5421 2.6171 0.0838 0.0235 0.0000 0.0000 0.0000 0.0546 0.0463 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: 1.4935 0.1419 0.1061 -0.3621 0.0282 -0.5180 0.0092 -0.6216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0486 0.6837 2.5111 0.6825 0.0556 0.7818 0.0143 0.7769 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.000000 :SUM : SUM OF EIGENVALUES = -0.685766483 ---------- Eorb.dat -------------- :EORB 0.0 ------- AmC.scfc -------- 1.ATOM Am 21 CORE STATES :1S 001: 1S -9211.117447942 Ry :2S 001: 2S -1740.515420593 Ry :2PP001: 2P* -1679.323626900 Ry :2P 001: 2P -1348.653406264 Ry :3S 001: 3S -443.088591096 Ry :3PP001: 3P* -415.402254254 Ry :3P 001: 3P -338.556350689 Ry :3DD001: 3D* -295.538824282 Ry :3D 001: 3D -280.251924624 Ry :4S 001: 4S -114.239669443 Ry :4PP001: 4P* -101.671332352 Ry :4P 001: 4P -81.310006005 Ry :4DD001: 4D* -61.553279145 Ry :4D 001: 4D -57.852864607 Ry :5S 001: 5S -24.888335884 Ry :5PP001: 5P* -19.896364162 Ry :5P 001: 5P -14.882834115 Ry :4FF001: 4F* -31.852491019 Ry :4F 001: 4F -30.861442771 Ry :5DD001: 5D* -7.607987911 Ry :5D 001: 5D -6.858985889 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.649469484 Ry ------- AmC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5002.694308 0.000000 9559259.503037 9564262.197345 :RTO002: 2 5.142108 0.000000 123.823305 128.965413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7473031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.9756407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2755314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 101.00000 100.99848 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.7478114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.9815585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0037166 :DIS : CHARGE DISTANCE ( 0.0052144 for atom 1 spin 1) 0.0044655 :BIG check (qbig,qrms,qtot) 0.174D-02 0.320D-02 0.447D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.70970 DISTAN 0.0004642 :CHARG: CLM CHARGE TOTAL 16.77827 DISTAN 0.0013703 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 3.2903 Expected 0.2842 Next 0.0890 All 3.1882 :INFO : Bounds 0.100D+00 0.200D+00 0.112D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.039 RED 3.290 PRED 0.284 NEXT 0.089 :INFO : DMIXM and Projections 0.100D+00 0.890D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.171D-02 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.629D-02 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.7478602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.9814997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2706401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 101.00000 101.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61118.711720