------- PuC.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58214E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91553E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9738885E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9738885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1241047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1241047E-02 :DEN : DENSITY INTEGRALS = -21903.422012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95753 -3.95753 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33689 -3.95753 -1.37936 v5,v5c,v5x -5.33689 -3.95753 -1.37936 :VZERY:v0,v0c,v0x -0.89101 0.00000 -0.89101 v5,v5c,v5x -0.89101 0.00000 -0.89101 :VZERX:v0,v0c,v0x -0.89101 0.00000 -0.89101 v5,v5c,v5x -0.89101 0.00000 -0.89101 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5185 E(BOTTOM)= -2.814 E(TOP)= -2.223 LOCAL ORBITAL :E1_0001: E( 1)= -0.4300 E(BOTTOM)= -1.148 E(TOP)= 0.288 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4560 E(BOTTOM)= -0.456 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4818042 -0.4206204 -0.4206204 -0.4206204 0.1224594 :EIG00006: 0.7817329 0.7817329 0.7817329 0.8804140 0.9741041 :EIG00011: 0.9741041 0.9741041 1.0796473 1.0796473 1.0796473 :EIG00016: 1.1890828 1.1890828 1.1890828 1.2728648 1.2728648 :EIG00021: 1.3213825 1.8004346 2.8981580 2.8981580 2.8981580 :EIG00026: 2.9406525 2.9406525 2.9406525 3.2218210 3.2218210 :EIG00031: 3.3700600 3.5271310 3.5271310 3.5271310 3.8627574 :EIG00036: 3.8627574 3.8627574 3.9543926 3.9543926 4.4500346 :EIG00041: 4.4500346 4.4500346 4.4939534 4.4939534 4.4939534 :EIG00046: 4.7144519 4.7144519 4.7144519 4.7208751 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4818042 -2.4818042 -0.8675385 -0.8675385 -0.2241536 -0.2241536 -0.2241536 -0.2241536 0.1224594 0.1224594 0.7738733 0.7738733 0.7738733 0.7738733 0.7892457 0.7892457 0.8650372 0.8650372 0.9763531 0.9763531 0.9797931 0.9797931 0.9797931 0.9797931 1.0666334 1.0666334 1.0666334 1.0666334 1.0976642 1.0976642 1.1893400 1.1893400 1.1893400 1.1893400 1.2020665 1.2020665 1.2754678 1.2754678 1.2754678 1.2754678 1.3213825 1.3213825 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558004 0.813838 1.00000000 :BAN00013: 13 0.716666 0.833832 1.00000000 :BAN00014: 14 0.716666 0.833832 1.00000000 :BAN00015: 15 0.725463 0.879622 1.00000000 :BAN00016: 16 0.725463 0.879622 1.00000000 :BAN00017: 17 0.838339 0.891611 1.00000000 :BAN00018: 18 0.838339 0.891611 1.00000000 :BAN00019: 19 0.885059 0.976353 0.81943962 :BAN00020: 20 0.885059 0.976353 0.81943962 :BAN00021: 21 0.896731 0.979793 0.18056038 :BAN00022: 22 0.896731 0.979793 0.18056038 :BAN00023: 23 0.959938 0.979793 0.00000000 :BAN00024: 24 0.959938 0.979793 0.00000000 :BAN00025: 25 0.967931 1.066633 0.00000000 :BAN00026: 26 0.967931 1.066633 0.00000000 :BAN00027: 27 0.973302 1.082377 0.00000000 Energy to separate low and high energystates: 0.50800 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.40056 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.942291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0774 5.4362 0.8144 4.6055 0.0000 0.0000 0.0000 0.4519 0.3847 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: 1.9888 -2.4264 5.1934 -0.4932 0.0880 0.2379 0.0335 0.2721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0885 0.7162 0.2428 0.7737 0.7264 0.7644 4.5720 0.8958 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.316148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5259 2.6610 0.0949 0.0250 0.0000 0.0000 0.0000 0.0664 0.0531 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: 1.4675 0.2131 0.1301 -0.2678 0.0330 -0.3994 0.0101 -0.4743 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0585 0.7666 2.5309 0.7526 0.0619 0.8423 0.0149 0.8377 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.227314 :SUM : SUM OF EIGENVALUES = 2.141734286 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.629959877 Ry :2S 001: 2S -1688.185942638 Ry :2PP001: 2P* -1628.505572995 Ry :2P 001: 2P -1315.192857916 Ry :3S 001: 3S -428.295357033 Ry :3PP001: 3P* -401.260052185 Ry :3P 001: 3P -328.655840847 Ry :3DD001: 3D* -286.382277945 Ry :3D 001: 3D -271.838911220 Ry :4S 001: 4S -109.691949057 Ry :4PP001: 4P* -97.456827108 Ry :4P 001: 4P -78.311966835 Ry :4DD001: 4D* -58.992867132 Ry :4D 001: 4D -55.498832763 Ry :5S 001: 5S -23.753074614 Ry :5PP001: 5P* -18.925104559 Ry :5P 001: 5P -14.253539960 Ry :4FF001: 4F* -30.076374619 Ry :4F 001: 4F -29.148534530 Ry :5DD001: 5D* -7.204579825 Ry :5D 001: 5D -6.506265435 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.467802104 Ry :WARNING: K-list has changed ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16132.575456 0.000000 31012584.206030 31028716.781486 :RTO002: 2 5.132630 0.000000 122.799254 127.931884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9688541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9408278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3161476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.22583 0.99775 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0005922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7534921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2459157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1591928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0573063 :DIS : CHARGE DISTANCE ( 0.1591928 for atom 1 spin 1) 0.1082495 :BIG check (qbig,qrms,qtot) 0.531D-01 0.846D-01 0.108D+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 10.10690 DISTAN 0.0168279 :CHARG: CLM CHARGE TOTAL 13.48340 DISTAN 0.0319191 :REDuction and DMIX in Broyd: 0.9053 0.1811 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9941530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7581755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2476715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.309864 ------- PuC.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58112E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91442E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9712144E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9712144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1229739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1229739E-02 :DEN : DENSITY INTEGRALS = -21903.844602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95081 -3.95081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.33010 -3.95081 -1.37929 v5,v5c,v5x -5.33010 -3.95081 -1.37929 :VZERY:v0,v0c,v0x -0.89057 0.00000 -0.89057 v5,v5c,v5x -0.89057 0.00000 -0.89057 :VZERX:v0,v0c,v0x -0.89057 0.00000 -0.89057 v5,v5c,v5x -0.89057 0.00000 -0.89057 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5170 E(BOTTOM)= -2.813 E(TOP)= -2.221 LOCAL ORBITAL :E1_0001: E( 1)= -0.4280 E(BOTTOM)= -1.146 E(TOP)= 0.290 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6650 E(BOTTOM)= 0.665 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4580 E(BOTTOM)= -0.458 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4801330 -0.4196982 -0.4196982 -0.4196982 0.1218443 :EIG00006: 0.7824539 0.7824539 0.7824539 0.8819873 0.9763959 :EIG00011: 0.9763959 0.9763959 1.0791625 1.0791625 1.0791625 :EIG00016: 1.1901835 1.1901835 1.1901835 1.2727246 1.2727246 :EIG00021: 1.3206582 1.8001098 2.8979236 2.8979236 2.8979236 :EIG00026: 2.9401220 2.9401220 2.9401220 3.2213073 3.2213073 :EIG00031: 3.3694481 3.5269984 3.5269984 3.5269984 3.8624374 :EIG00036: 3.8624374 3.8624374 3.9542776 3.9542776 4.4495863 :EIG00041: 4.4495863 4.4495863 4.4934088 4.4934088 4.4934088 :EIG00046: 4.7137288 4.7137288 4.7137288 4.7206292 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4801330 -2.4801330 -0.8663379 -0.8663379 -0.2233699 -0.2233699 -0.2233699 -0.2233699 0.1218443 0.1218443 0.7747792 0.7747792 0.7747792 0.7747792 0.7897598 0.7897598 0.8667626 0.8667626 0.9785021 0.9785021 0.9819639 0.9819639 0.9819639 0.9819639 1.0661736 1.0661736 1.0661736 1.0661736 1.0971570 1.0971570 1.1904034 1.1904034 1.1904034 1.1904034 1.2033143 1.2033143 1.2753156 1.2753156 1.2753156 1.2753156 1.3206582 1.3206582 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.557316 0.814151 1.00000000 :BAN00013: 13 0.716129 0.833872 1.00000000 :BAN00014: 14 0.716129 0.833872 1.00000000 :BAN00015: 15 0.724915 0.880953 1.00000000 :BAN00016: 16 0.724915 0.880953 1.00000000 :BAN00017: 17 0.838323 0.893785 1.00000000 :BAN00018: 18 0.838323 0.893785 1.00000000 :BAN00019: 19 0.887071 0.978502 0.81724291 :BAN00020: 20 0.887071 0.978502 0.81724291 :BAN00021: 21 0.898630 0.981964 0.18275709 :BAN00022: 22 0.898630 0.981964 0.18275709 :BAN00023: 23 0.961985 0.981964 0.00000000 :BAN00024: 24 0.961985 0.981964 0.00000000 :BAN00025: 25 0.969969 1.066174 0.00000000 :BAN00026: 26 0.969969 1.066174 0.00000000 :BAN00027: 27 0.975375 1.082970 0.00000000 Energy to separate low and high energystates: 0.50732 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.40236 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.921315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0773 5.4351 0.8122 4.5879 0.0000 0.0000 0.0000 0.4505 0.3838 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: 1.9887 -2.4247 5.1918 -0.4924 0.0880 0.2373 0.0333 0.2716 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0885 0.7127 0.2433 0.7758 0.7242 0.7649 4.5546 0.8972 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.315680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5259 2.6606 0.0948 0.0250 0.0000 0.0000 0.0000 0.0664 0.0531 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: 1.4675 0.2125 0.1305 -0.2672 0.0330 -0.3988 0.0101 -0.4737 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0584 0.7666 2.5301 0.7529 0.0618 0.8441 0.0149 0.8395 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.206767 :SUM : SUM OF EIGENVALUES = 2.131616617 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.623743060 Ry :2S 001: 2S -1688.179765326 Ry :2PP001: 2P* -1628.499381370 Ry :2P 001: 2P -1315.186677035 Ry :3S 001: 3S -428.289361448 Ry :3PP001: 3P* -401.254032743 Ry :3P 001: 3P -328.649881077 Ry :3DD001: 3D* -286.376251549 Ry :3D 001: 3D -271.832900192 Ry :4S 001: 4S -109.686573168 Ry :4PP001: 4P* -97.451443992 Ry :4P 001: 4P -78.306709145 Ry :4DD001: 4D* -58.987592027 Ry :4D 001: 4D -55.493593595 Ry :5S 001: 5S -23.748724404 Ry :5PP001: 5P* -18.920836480 Ry :5P 001: 5P -14.249544687 Ry :4FF001: 4F* -30.071074889 Ry :4F 001: 4F -29.143253179 Ry :5DD001: 5D* -7.200882384 Ry :5D 001: 5D -6.502667716 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.467732276 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16126.399184 0.000000 31012578.319287 31028704.718470 :RTO002: 2 5.131651 0.000000 122.798782 127.930433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9697512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9198486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3156794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.20528 0.99795 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9941530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7581755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2476715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1376342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0555950 :DIS : CHARGE DISTANCE ( 0.1376342 for atom 1 spin 1) 0.0966146 :BIG check (qbig,qrms,qtot) 0.459D-01 0.742D-01 0.966D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.10678 DISTAN 0.0172793 :CHARG: CLM CHARGE TOTAL 13.48348 DISTAN 0.0280802 :REDuction and DMIX in Broyd: 0.9243 0.1849 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9561 Expected 1.0000 Next 0.6622 All 0.8913 :INFO : Bounds 0.280D-01 0.200D+00 0.151D+00 0.280D-01 :DIRM : MEMORY 1/8 RESCALE 3.281 RED 0.956 PRED 1.000 NEXT 0.662 :INFO : DMIXM and Projections 0.280D-01 0.662D+00 :DIRP : |BROYD|= 0.606D-01 |PRATT|= 0.114D-01 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.191D+00 |PRATT|= 0.366D-01 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9605895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7817128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2576977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.333769 ------- PuC.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57592E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90898E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576436E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9576436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1175610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1175610E-02 :DEN : DENSITY INTEGRALS = -21905.939231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.91682 -3.91682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.29623 -3.91682 -1.37941 v5,v5c,v5x -5.29623 -3.91682 -1.37941 :VZERY:v0,v0c,v0x -0.88838 0.00000 -0.88838 v5,v5c,v5x -0.88838 0.00000 -0.88838 :VZERX:v0,v0c,v0x -0.88838 0.00000 -0.88838 v5,v5c,v5x -0.88838 0.00000 -0.88838 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5085 E(BOTTOM)= -2.806 E(TOP)= -2.211 LOCAL ORBITAL :E1_0001: E( 1)= -0.4240 E(BOTTOM)= -1.144 E(TOP)= 0.296 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.675 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4600 E(BOTTOM)= -0.460 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4718345 -0.4151377 -0.4151377 -0.4151377 0.1190572 :EIG00006: 0.7860503 0.7860503 0.7860503 0.8896411 0.9877168 :EIG00011: 0.9877168 0.9877168 1.0766941 1.0766941 1.0766941 :EIG00016: 1.1959518 1.1959518 1.1959518 1.2720570 1.2720570 :EIG00021: 1.3172033 1.7980285 2.8967774 2.8967774 2.8967774 :EIG00026: 2.9370475 2.9370475 2.9370475 3.2187304 3.2187304 :EIG00031: 3.3664122 3.5263571 3.5263571 3.5263571 3.8593047 :EIG00036: 3.8593047 3.8593047 3.9539178 3.9539178 4.4473732 :EIG00041: 4.4473732 4.4473732 4.4906891 4.4906891 4.4906891 :EIG00046: 4.7101437 4.7101437 4.7101437 4.7194143 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4718345 -2.4718345 -0.8603851 -0.8603851 -0.2194952 -0.2194952 -0.2194952 -0.2194952 0.1190572 0.1190572 0.7792461 0.7792461 0.7792461 0.7792461 0.7923714 0.7923714 0.8751410 0.8751410 0.9891311 0.9891311 0.9927090 0.9927090 0.9927090 0.9927090 1.0638295 1.0638295 1.0638295 1.0638295 1.0945784 1.0945784 1.1959915 1.1959915 1.1959915 1.1959915 1.2098098 1.2098098 1.2745875 1.2745875 1.2745875 1.2745875 1.3172033 1.3172033 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.554011 0.815731 1.00000000 :BAN00013: 13 0.713690 0.833744 1.00000000 :BAN00014: 14 0.713690 0.833744 1.00000000 :BAN00015: 15 0.722433 0.887897 1.00000000 :BAN00016: 16 0.722433 0.887897 1.00000000 :BAN00017: 17 0.837742 0.904289 1.00000000 :BAN00018: 18 0.837742 0.904289 1.00000000 :BAN00019: 19 0.896922 0.989131 0.80489670 :BAN00020: 20 0.896922 0.989131 0.80489670 :BAN00021: 21 0.906141 0.992709 0.19510330 :BAN00022: 22 0.906141 0.992709 0.19510330 :BAN00023: 23 0.972136 0.992709 0.00000000 :BAN00024: 24 0.972136 0.992709 0.00000000 :BAN00025: 25 0.980083 1.063829 0.00000000 :BAN00026: 26 0.980083 1.063829 0.00000000 :BAN00027: 27 0.985680 1.085718 0.00000000 Energy to separate low and high energystates: 0.50401 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41128 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.877418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0770 5.4316 0.8126 4.5474 0.0000 0.0000 0.0000 0.4482 0.3864 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: 1.9884 -2.4163 5.1839 -0.4885 0.0881 0.2351 0.0326 0.2693 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0886 0.6995 0.2477 0.7767 0.7245 0.7679 4.5148 0.9050 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.326568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5262 2.6695 0.0963 0.0253 0.0000 0.0000 0.0000 0.0669 0.0544 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: 1.4674 0.2099 0.1324 -0.2643 0.0333 -0.3954 0.0101 -0.4707 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0588 0.7641 2.5370 0.7543 0.0630 0.8496 0.0151 0.8455 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.196630 :SUM : SUM OF EIGENVALUES = 2.253699539 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.593180366 Ry :2S 001: 2S -1688.149353955 Ry :2PP001: 2P* -1628.468911742 Ry :2P 001: 2P -1315.156250290 Ry :3S 001: 3S -428.259777283 Ry :3PP001: 3P* -401.224337249 Ry :3P 001: 3P -328.620467283 Ry :3DD001: 3D* -286.346523347 Ry :3D 001: 3D -271.803243798 Ry :4S 001: 4S -109.659958750 Ry :4PP001: 4P* -97.424795377 Ry :4P 001: 4P -78.280664786 Ry :4DD001: 4D* -58.961464385 Ry :4D 001: 4D -55.467639165 Ry :5S 001: 5S -23.727096063 Ry :5PP001: 5P* -18.899613463 Ry :5P 001: 5P -14.229668096 Ry :4FF001: 4F* -30.044826623 Ry :4F 001: 4F -29.117093593 Ry :5DD001: 5D* -7.182483728 Ry :5D 001: 5D -6.484763921 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.466473061 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16096.621476 0.000000 31012549.874718 31028646.496193 :RTO002: 2 5.128156 0.000000 122.796160 127.924316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9926223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8759346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3265681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.19512 0.99805 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9605895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7817128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2576977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0743443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0560555 :DIS : CHARGE DISTANCE ( 0.0743443 for atom 1 spin 1) 0.0651999 :BIG check (qbig,qrms,qtot) 0.248D-01 0.466D-01 0.652D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.11837 DISTAN 0.0153798 :CHARG: CLM CHARGE TOTAL 13.48385 DISTAN 0.0173407 :REDuction and DMIX in Broyd: 0.9777 0.1955 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7660 Expected 0.6622 Next 0.7272 All 0.6447 :INFO : Bounds 0.435D-01 0.200D+00 0.138D+00 0.435D-01 :DIRM : MEMORY 2/8 RESCALE 3.016 RED 0.766 PRED 0.662 NEXT 0.727 :INFO : DMIXM and Projections 0.435D-01 0.727D+00 :DIRP : |BROYD|= 0.741D-01 |PRATT|= 0.145D-01 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.222D+00 |PRATT|= 0.364D-01 ANGLE= 12.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9191772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8088170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2720058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.282204 ------- PuC.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.56935E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90257E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9433395E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9433395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1137085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1137085E-02 :DEN : DENSITY INTEGRALS = -21908.081602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87473 -3.87473 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25440 -3.87473 -1.37968 v5,v5c,v5x -5.25440 -3.87473 -1.37968 :VZERY:v0,v0c,v0x -0.88566 0.00000 -0.88566 v5,v5c,v5x -0.88566 0.00000 -0.88566 :VZERX:v0,v0c,v0x -0.88566 0.00000 -0.88566 v5,v5c,v5x -0.88566 0.00000 -0.88566 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5000 E(BOTTOM)= -2.799 E(TOP)= -2.201 LOCAL ORBITAL :E1_0001: E( 1)= -0.4190 E(BOTTOM)= -1.142 E(TOP)= 0.304 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4640 E(BOTTOM)= -0.464 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4635676 -0.4109337 -0.4109337 -0.4109337 0.1159722 :EIG00006: 0.7893647 0.7893647 0.7893647 0.8968866 0.9991801 :EIG00011: 0.9991801 0.9991801 1.0731960 1.0731960 1.0731960 :EIG00016: 1.2023262 1.2023262 1.2023262 1.2707028 1.2707028 :EIG00021: 1.3131050 1.7949572 2.8948622 2.8948622 2.8948622 :EIG00026: 2.9330596 2.9330596 2.9330596 3.2151663 3.2151663 :EIG00031: 3.3624339 3.5254764 3.5254764 3.5254764 3.8553437 :EIG00036: 3.8553437 3.8553437 3.9532421 3.9532421 4.4443075 :EIG00041: 4.4443075 4.4443075 4.4869502 4.4869502 4.4869502 :EIG00046: 4.7055464 4.7055464 4.7055464 4.7176492 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4635676 -2.4635676 -0.8546721 -0.8546721 -0.2160322 -0.2160322 -0.2160322 -0.2160322 0.1159722 0.1159722 0.7834192 0.7834192 0.7834192 0.7834192 0.7947103 0.7947103 0.8831598 0.8831598 0.9998549 0.9998549 1.0036079 1.0036079 1.0036079 1.0036079 1.0604655 1.0604655 1.0604655 1.0604655 1.0909633 1.0909633 1.2021889 1.2021889 1.2021889 1.2021889 1.2168843 1.2168843 1.2731669 1.2731669 1.2731669 1.2731669 1.3131050 1.3131050 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.549994 0.814866 1.00000000 :BAN00013: 13 0.710901 0.832647 1.00000000 :BAN00014: 14 0.710901 0.832647 1.00000000 :BAN00015: 15 0.719619 0.895088 1.00000000 :BAN00016: 16 0.719619 0.895088 1.00000000 :BAN00017: 17 0.838536 0.913632 1.00000000 :BAN00018: 18 0.838536 0.913632 1.00000000 :BAN00019: 19 0.906666 0.999855 0.79012308 :BAN00020: 20 0.906666 0.999855 0.79012308 :BAN00021: 21 0.916650 1.003608 0.20987346 :BAN00022: 22 0.916650 1.003608 0.20987346 :BAN00023: 23 0.982246 1.003608 0.00000000 :BAN00024: 24 0.982246 1.003608 0.00000000 :BAN00025: 25 0.990270 1.061095 0.00000000 :BAN00026: 26 0.990270 1.061095 0.00000000 :BAN00027: 27 0.996117 1.087751 0.00000000 Energy to separate low and high energystates: 0.49999 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42034 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.826466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0767 5.4281 0.8150 4.4978 0.0000 0.0000 0.0000 0.4463 0.3908 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: 1.9881 -2.4079 5.1754 -0.4850 0.0882 0.2327 0.0320 0.2671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0886 0.6894 0.2527 0.7779 0.7268 0.7696 4.4659 0.9126 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.334399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5258 2.6756 0.0980 0.0256 0.0000 0.0000 0.0000 0.0674 0.0559 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: 1.4666 0.2073 0.1345 -0.2616 0.0336 -0.3924 0.0102 -0.4681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0593 0.7625 2.5412 0.7549 0.0644 0.8546 0.0154 0.8505 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.181472 :SUM : SUM OF EIGENVALUES = 2.354723739 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.562454707 Ry :2S 001: 2S -1688.118637479 Ry :2PP001: 2P* -1628.438173777 Ry :2P 001: 2P -1315.125521476 Ry :3S 001: 3S -428.229674720 Ry :3PP001: 3P* -401.194141145 Ry :3P 001: 3P -328.590519789 Ry :3DD001: 3D* -286.316298772 Ry :3D 001: 3D -271.773079885 Ry :4S 001: 4S -109.632635618 Ry :4PP001: 4P* -97.397441622 Ry :4P 001: 4P -78.253886644 Ry :4DD001: 4D* -58.934608661 Ry :4D 001: 4D -55.440948587 Ry :5S 001: 5S -23.704659564 Ry :5PP001: 5P* -18.877594476 Ry :5P 001: 5P -14.209037154 Ry :4FF001: 4F* -30.017847778 Ry :4F 001: 4F -29.090199651 Ry :5DD001: 5D* -7.163404167 Ry :5D 001: 5D -6.466204248 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.463522348 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16064.491925 0.000000 31012522.547575 31028587.039500 :RTO002: 2 5.119700 0.000000 122.792605 127.912305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0205846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8249651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3343989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.17995 0.99820 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9191772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8088170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2720058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0325069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0515606 :DIS : CHARGE DISTANCE ( 0.0515606 for atom 2 spin 1) 0.0420337 :BIG check (qbig,qrms,qtot) 0.172D-01 0.305D-01 0.420D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.13644 DISTAN 0.0138799 :CHARG: CLM CHARGE TOTAL 13.48426 DISTAN 0.0112611 :REDuction and DMIX in Broyd: 1.0194 0.2000 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7862 Expected 0.7272 Next 0.6181 All 0.6893 :INFO : Bounds 0.631D-01 0.200D+00 0.162D+00 0.631D-01 :DIRM : MEMORY 3/8 RESCALE 2.749 RED 0.786 PRED 0.727 NEXT 0.618 :INFO : DMIXM and Projections 0.631D-01 0.618D+00 :DIRP : |BROYD|= 0.865D-01 |PRATT|= 0.173D-01 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.190D+00 |PRATT|= 0.359D-01 ANGLE= 5.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8897770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8168221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2934009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.247936 ------- PuC.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.56359E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.89964E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9310879E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9310879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1140257E-02 :DEN : DENSITY INTEGRALS = -21906.889426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.84348 -3.84348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.22402 -3.84348 -1.38053 v5,v5c,v5x -5.22402 -3.84348 -1.38053 :VZERY:v0,v0c,v0x -0.88377 0.00000 -0.88377 v5,v5c,v5x -0.88377 0.00000 -0.88377 :VZERX:v0,v0c,v0x -0.88377 0.00000 -0.88377 v5,v5c,v5x -0.88377 0.00000 -0.88377 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5060 E(BOTTOM)= -2.805 E(TOP)= -2.207 LOCAL ORBITAL :E1_0001: E( 1)= -0.4250 E(BOTTOM)= -1.148 E(TOP)= 0.298 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6350 E(BOTTOM)= 0.635 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)= -0.4640 E(BOTTOM)= -0.464 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4697068 -0.4165860 -0.4165860 -0.4165860 0.1154400 :EIG00006: 0.7865822 0.7865822 0.7865822 0.8896171 0.9921749 :EIG00011: 0.9921749 0.9921749 1.0678803 1.0678803 1.0678803 :EIG00016: 1.2001326 1.2001326 1.2001326 1.2664740 1.2664740 :EIG00021: 1.3107819 1.7883146 2.8903502 2.8903502 2.8903502 :EIG00026: 2.9285236 2.9285236 2.9285236 3.2102157 3.2102157 :EIG00031: 3.3578820 3.5237026 3.5237026 3.5237026 3.8512213 :EIG00036: 3.8512213 3.8512213 3.9511998 3.9511998 4.4399527 :EIG00041: 4.4399527 4.4399527 4.4819238 4.4819238 4.4819238 :EIG00046: 4.7009683 4.7009683 4.7009683 4.7143094 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4697068 -2.4697068 -0.8605191 -0.8605191 -0.2215679 -0.2215679 -0.2215679 -0.2215679 0.1154400 0.1154400 0.7801708 0.7801708 0.7801708 0.7801708 0.7924822 0.7924822 0.8758817 0.8758817 0.9928458 0.9928458 0.9969330 0.9969330 0.9969330 0.9969330 1.0551499 1.0551499 1.0551499 1.0551499 1.0856681 1.0856681 1.2000588 1.2000588 1.2000588 1.2000588 1.2142249 1.2142249 1.2689268 1.2689268 1.2689268 1.2689268 1.3107819 1.3107819 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.547164 0.809357 1.00000000 :BAN00013: 13 0.709900 0.830355 1.00000000 :BAN00014: 14 0.709900 0.830355 1.00000000 :BAN00015: 15 0.718761 0.888778 1.00000000 :BAN00016: 16 0.718761 0.888778 1.00000000 :BAN00017: 17 0.836175 0.907330 1.00000000 :BAN00018: 18 0.836175 0.907330 1.00000000 :BAN00019: 19 0.899663 0.992846 0.79245183 :BAN00020: 20 0.899663 0.992846 0.79245183 :BAN00021: 21 0.910218 0.996933 0.20754817 :BAN00022: 22 0.910218 0.996933 0.20754817 :BAN00023: 23 0.975702 0.996933 0.00000000 :BAN00024: 24 0.975702 0.996933 0.00000000 :BAN00025: 25 0.984036 1.055411 0.00000000 :BAN00026: 26 0.984036 1.055411 0.00000000 :BAN00027: 27 0.989801 1.082051 0.00000000 Energy to separate low and high energystates: 0.49716 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41403 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.882442 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0773 5.4318 0.8331 4.5314 0.0000 0.0000 0.0000 0.4520 0.4040 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: 1.9885 -2.4134 5.1773 -0.4906 0.0890 0.2331 0.0325 0.2685 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0888 0.7010 0.2545 0.7745 0.7441 0.7655 4.4990 0.9074 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.316107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5224 2.6590 0.0994 0.0258 0.0000 0.0000 0.0000 0.0677 0.0572 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: 1.4622 0.2077 0.1336 -0.2652 0.0335 -0.3974 0.0101 -0.4736 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0602 0.7612 2.5254 0.7520 0.0660 0.8482 0.0157 0.8448 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.247665 :SUM : SUM OF EIGENVALUES = 2.308820454 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.583108201 Ry :2S 001: 2S -1688.138278366 Ry :2PP001: 2P* -1628.458071125 Ry :2P 001: 2P -1315.145169202 Ry :3S 001: 3S -428.247331513 Ry :3PP001: 3P* -401.211991381 Ry :3P 001: 3P -328.607957590 Ry :3DD001: 3D* -286.334198588 Ry :3D 001: 3D -271.790857129 Ry :4S 001: 4S -109.646965766 Ry :4PP001: 4P* -97.411818422 Ry :4P 001: 4P -78.267650637 Ry :4DD001: 4D* -58.948467948 Ry :4D 001: 4D -55.454633162 Ry :5S 001: 5S -23.714815241 Ry :5PP001: 5P* -18.887541034 Ry :5P 001: 5P -14.218298468 Ry :4FF001: 4F* -30.031775515 Ry :4F 001: 4F -29.104040186 Ry :5DD001: 5D* -7.172083695 Ry :5D 001: 5D -6.474693078 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.454423323 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16072.256547 0.000000 31012549.765060 31028622.021607 :RTO002: 2 5.092995 0.000000 122.789136 127.882131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0490941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8809442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3161071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.24615 0.99754 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8897770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8168221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2934009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0484330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0264120 :DIS : CHARGE DISTANCE ( 0.0484330 for atom 1 spin 1) 0.0374225 :BIG check (qbig,qrms,qtot) 0.161D-01 0.276D-01 0.374D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.18424 DISTAN 0.0082082 :CHARG: CLM CHARGE TOTAL 13.48418 DISTAN 0.0086793 :REDuction and DMIX in Broyd: 1.0279 0.2000 :INFO : Dynamic rescale 0.271D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6869 Expected 0.6181 Next 0.7298 All 0.7338 :INFO : Bounds 0.860D-01 0.200D+00 0.137D+00 0.860D-01 :DIRM : MEMORY 4/8 RESCALE 2.706 RED 0.687 PRED 0.618 NEXT 0.730 :INFO : DMIXM and Projections 0.860D-01 0.730D+00 :DIRP : |BROYD|= 0.417D-01 |PRATT|= 0.137D-01 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.980D-01 |PRATT|= 0.357D-01 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8701924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8273194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3024883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.208674 ------- PuC.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.55980E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.89643E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9266364E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9266364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1166915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1166915E-02 :DEN : DENSITY INTEGRALS = -21906.857567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.82117 -3.82117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.20148 -3.82117 -1.38031 v5,v5c,v5x -5.20148 -3.82117 -1.38031 :VZERY:v0,v0c,v0x -0.88236 0.00000 -0.88236 v5,v5c,v5x -0.88236 0.00000 -0.88236 :VZERX:v0,v0c,v0x -0.88236 0.00000 -0.88236 v5,v5c,v5x -0.88236 0.00000 -0.88236 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5070 E(BOTTOM)= -2.806 E(TOP)= -2.208 LOCAL ORBITAL :E1_0001: E( 1)= -0.4250 E(BOTTOM)= -1.148 E(TOP)= 0.298 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.675 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6350 E(BOTTOM)= 0.635 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)= -0.4660 E(BOTTOM)= -0.466 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4704184 -0.4180056 -0.4180056 -0.4180056 0.1134004 :EIG00006: 0.7854284 0.7854284 0.7854284 0.8882208 0.9917998 :EIG00011: 0.9917998 0.9917998 1.0648108 1.0648108 1.0648108 :EIG00016: 1.1997532 1.1997532 1.1997532 1.2641912 1.2641912 :EIG00021: 1.3081112 1.7850879 2.8876852 2.8876852 2.8876852 :EIG00026: 2.9256138 2.9256138 2.9256138 3.2072074 3.2072074 :EIG00031: 3.3548064 3.5218113 3.5218113 3.5218113 3.8490677 :EIG00036: 3.8490677 3.8490677 3.9492647 3.9492647 4.4372841 :EIG00041: 4.4372841 4.4372841 4.4786515 4.4786515 4.4786515 :EIG00046: 4.6977292 4.6977292 4.6977292 4.7119068 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4704184 -2.4704184 -0.8616683 -0.8616683 -0.2231176 -0.2231176 -0.2231175 -0.2231175 0.1134004 0.1134004 0.7790981 0.7790981 0.7790981 0.7790981 0.7912429 0.7912429 0.8746541 0.8746541 0.9923108 0.9923108 0.9965126 0.9965126 0.9965126 0.9965126 1.0521098 1.0521098 1.0521098 1.0521098 1.0825776 1.0825776 1.1996566 1.1996566 1.1996566 1.1996566 1.2138823 1.2138823 1.2666260 1.2666260 1.2666260 1.2666260 1.3081112 1.3081112 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.544453 0.805931 1.00000000 :BAN00013: 13 0.707874 0.828303 1.00000000 :BAN00014: 14 0.707874 0.828303 1.00000000 :BAN00015: 15 0.716757 0.887731 1.00000000 :BAN00016: 16 0.716757 0.887731 1.00000000 :BAN00017: 17 0.834747 0.906390 1.00000000 :BAN00018: 18 0.834747 0.906390 1.00000000 :BAN00019: 19 0.898916 0.992311 0.78994687 :BAN00020: 20 0.898916 0.992311 0.78994687 :BAN00021: 21 0.909883 0.996513 0.21005312 :BAN00022: 22 0.909883 0.996513 0.21005312 :BAN00023: 23 0.975143 0.996513 0.00000000 :BAN00024: 24 0.975143 0.996513 0.00000000 :BAN00025: 25 0.983602 1.052939 0.00000000 :BAN00026: 26 0.983602 1.052939 0.00000000 :BAN00027: 27 0.989418 1.080009 0.00000000 Energy to separate low and high energystates: 0.49445 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41337 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.892532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0774 5.4333 0.8401 4.5329 0.0000 0.0000 0.0000 0.4533 0.4098 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: 1.9885 -2.4140 5.1758 -0.4922 0.0891 0.2315 0.0324 0.2671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0889 0.6952 0.2575 0.7725 0.7510 0.7646 4.5004 0.9070 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.322075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5218 2.6643 0.1004 0.0260 0.0000 0.0000 0.0000 0.0679 0.0581 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: 1.4611 0.2060 0.1338 -0.2666 0.0335 -0.3990 0.0101 -0.4753 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.7586 2.5305 0.7510 0.0669 0.8461 0.0158 0.8436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.281615 :SUM : SUM OF EIGENVALUES = 2.312855758 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.584449586 Ry :2S 001: 2S -1688.139282379 Ry :2PP001: 2P* -1628.459155549 Ry :2P 001: 2P -1315.146173287 Ry :3S 001: 3S -428.247810498 Ry :3PP001: 3P* -401.212515610 Ry :3P 001: 3P -328.608394264 Ry :3DD001: 3D* -286.334732529 Ry :3D 001: 3D -271.791362762 Ry :4S 001: 4S -109.646871227 Ry :4PP001: 4P* -97.411733294 Ry :4P 001: 4P -78.267468465 Ry :4DD001: 4D* -58.948302098 Ry :4D 001: 4D -55.454439641 Ry :5S 001: 5S -23.714202309 Ry :5PP001: 5P* -18.886931810 Ry :5P 001: 5P -14.217705743 Ry :4FF001: 4F* -30.031609108 Ry :4F 001: 4F -29.103860474 Ry :5DD001: 5D* -7.171575793 Ry :5D 001: 5D -6.474215516 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.453916116 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16068.556741 0.000000 31012553.854705 31028622.411447 :RTO002: 2 5.086858 0.000000 122.788915 127.875774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0669859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8910313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3220748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.28009 0.99721 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8701924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8273194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3024883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0495895 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0245175 :DIS : CHARGE DISTANCE ( 0.0495895 for atom 1 spin 1) 0.0370535 :BIG check (qbig,qrms,qtot) 0.165D-01 0.277D-01 0.371D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.20576 DISTAN 0.0119771 :CHARG: CLM CHARGE TOTAL 13.48420 DISTAN 0.0081105 :REDuction and DMIX in Broyd: 1.0286 0.2000 :INFO : Dynamic rescale 0.255D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.2252 Expected 0.7298 Next 0.6147 All 1.0202 :INFO : Bounds 0.843D-01 0.200D+00 0.163D+00 0.843D-01 :DIRM : MEMORY 5/8 RESCALE 2.552 RED 1.225 PRED 0.730 NEXT 0.615 :INFO : DMIXM and Projections 0.843D-01 0.615D+00 :DIRP : |BROYD|= 0.182D-01 |PRATT|= 0.185D-01 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.565D-01 |PRATT|= 0.354D-01 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8621777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8319943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3058280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.176503 ------- PuC.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.55763E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.89434E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9250232E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9250232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1180602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1180602E-02 :DEN : DENSITY INTEGRALS = -21906.409943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.80903 -3.80903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.18837 -3.80903 -1.37934 v5,v5c,v5x -5.18837 -3.80903 -1.37934 :VZERY:v0,v0c,v0x -0.88159 0.00000 -0.88159 v5,v5c,v5x -0.88159 0.00000 -0.88159 :VZERX:v0,v0c,v0x -0.88159 0.00000 -0.88159 v5,v5c,v5x -0.88159 0.00000 -0.88159 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5095 E(BOTTOM)= -2.809 E(TOP)= -2.210 LOCAL ORBITAL :E1_0001: E( 1)= -0.4280 E(BOTTOM)= -1.152 E(TOP)= 0.296 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.675 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6300 E(BOTTOM)= 0.630 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)= -0.4680 E(BOTTOM)= -0.468 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4728189 -0.4202394 -0.4202394 -0.4202394 0.1113615 :EIG00006: 0.7831651 0.7831651 0.7831651 0.8854693 0.9890289 :EIG00011: 0.9890289 0.9890289 1.0625922 1.0625922 1.0625922 :EIG00016: 1.1973387 1.1973387 1.1973387 1.2621426 1.2621426 :EIG00021: 1.3059152 1.7823701 2.8854923 2.8854923 2.8854923 :EIG00026: 2.9231262 2.9231262 2.9231262 3.2050947 3.2050947 :EIG00031: 3.3525181 3.5192937 3.5192937 3.5192937 3.8465121 :EIG00036: 3.8465121 3.8465121 3.9472614 3.9472614 4.4352470 :EIG00041: 4.4352470 4.4352470 4.4764441 4.4764441 4.4764441 :EIG00046: 4.6954205 4.6954205 4.6954205 4.7095958 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4728189 -2.4728189 -0.8639462 -0.8639462 -0.2253288 -0.2253288 -0.2253288 -0.2253288 0.1113615 0.1113615 0.7767832 0.7767832 0.7767832 0.7767832 0.7890358 0.7890358 0.8718806 0.8718806 0.9895537 0.9895537 0.9937724 0.9937724 0.9937724 0.9937724 1.0498963 1.0498963 1.0498963 1.0498963 1.0803572 1.0803572 1.1972478 1.1972478 1.1972478 1.1972478 1.2114451 1.2114451 1.2645743 1.2645743 1.2645743 1.2645743 1.3059152 1.3059152 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.542309 0.803664 1.00000000 :BAN00013: 13 0.705874 0.826122 1.00000000 :BAN00014: 14 0.705874 0.826122 1.00000000 :BAN00015: 15 0.714762 0.885147 1.00000000 :BAN00016: 16 0.714762 0.885147 1.00000000 :BAN00017: 17 0.832529 0.903936 1.00000000 :BAN00018: 18 0.832529 0.903936 1.00000000 :BAN00019: 19 0.896236 0.989554 0.79059881 :BAN00020: 20 0.896236 0.989554 0.79059881 :BAN00021: 21 0.907217 0.993772 0.20940118 :BAN00022: 22 0.907217 0.993772 0.20940118 :BAN00023: 23 0.972480 0.993772 0.00000000 :BAN00024: 24 0.972480 0.993772 0.00000000 :BAN00025: 25 0.980996 1.050584 0.00000000 :BAN00026: 26 0.980996 1.050584 0.00000000 :BAN00027: 27 0.986807 1.077623 0.00000000 Energy to separate low and high energystates: 0.49231 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41074 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.910209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0775 5.4352 0.8451 4.5435 0.0000 0.0000 0.0000 0.4547 0.4139 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: 1.9886 -2.4164 5.1760 -0.4944 0.0891 0.2295 0.0325 0.2653 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0890 0.6916 0.2592 0.7697 0.7560 0.7630 4.5110 0.9049 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.331553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5219 2.6730 0.1011 0.0261 0.0000 0.0000 0.0000 0.0681 0.0586 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: 1.4610 0.2040 0.1337 -0.2687 0.0335 -0.4012 0.0101 -0.4775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.7544 2.5393 0.7494 0.0675 0.8430 0.0159 0.8412 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.317967 :SUM : SUM OF EIGENVALUES = 2.286739935 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.590890970 Ry :2S 001: 2S -1688.145546169 Ry :2PP001: 2P* -1628.465463251 Ry :2P 001: 2P -1315.152439407 Ry :3S 001: 3S -428.253723958 Ry :3PP001: 3P* -401.218466362 Ry :3P 001: 3P -328.614261317 Ry :3DD001: 3D* -286.340691434 Ry :3D 001: 3D -271.797298101 Ry :4S 001: 4S -109.652032356 Ry :4PP001: 4P* -97.416904035 Ry :4P 001: 4P -78.272490818 Ry :4DD001: 4D* -58.953345098 Ry :4D 001: 4D -55.459439974 Ry :5S 001: 5S -23.718226286 Ry :5PP001: 5P* -18.890882761 Ry :5P 001: 5P -14.221417231 Ry :4FF001: 4F* -30.036672710 Ry :4F 001: 4F -29.108902663 Ry :5DD001: 5D* -7.175061285 Ry :5D 001: 5D -6.477626924 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.456509716 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16070.929711 0.000000 31012560.714363 31028631.644073 :RTO002: 2 5.086992 0.000000 122.790515 127.877507 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0761831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9087097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3315524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.31645 0.99685 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8621777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8319943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3058280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0552871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0260263 :DIS : CHARGE DISTANCE ( 0.0552871 for atom 1 spin 1) 0.0406567 :BIG check (qbig,qrms,qtot) 0.184D-01 0.306D-01 0.407D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.20147 DISTAN 0.0174059 :CHARG: CLM CHARGE TOTAL 13.48413 DISTAN 0.0093025 :REDuction and DMIX in Broyd: 1.0219 0.2000 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.3091 Expected 0.6147 Next 0.3895 All 1.2302 :INFO : Bounds 0.685D-01 0.200D+00 0.257D+00 0.685D-01 :DIRM : MEMORY 6/8 RESCALE 2.394 RED 1.309 PRED 0.615 NEXT 0.390 :INFO : DMIXM and Projections 0.685D-01 0.390D+00 :DIRP : |BROYD|= 0.607D-01 |PRATT|= 0.205D-01 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.999D-01 |PRATT|= 0.348D-01 ANGLE= 10.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8414683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8458880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3126438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.156769 ------- PuC.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.55237E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.88876E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9278153E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9278153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1194787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1194787E-02 :DEN : DENSITY INTEGRALS = -21906.776579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.77830 -3.77830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.15428 -3.77830 -1.37598 v5,v5c,v5x -5.15428 -3.77830 -1.37598 :VZERY:v0,v0c,v0x -0.87950 0.00000 -0.87950 v5,v5c,v5x -0.87950 0.00000 -0.87950 :VZERX:v0,v0c,v0x -0.87950 0.00000 -0.87950 v5,v5c,v5x -0.87950 0.00000 -0.87950 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5100 E(BOTTOM)= -2.810 E(TOP)= -2.210 LOCAL ORBITAL :E1_0001: E( 1)= -0.4300 E(BOTTOM)= -1.154 E(TOP)= 0.294 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6750 E(BOTTOM)= 0.675 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6250 E(BOTTOM)= 0.625 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)= -0.4720 E(BOTTOM)= -0.472 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4733139 -0.4219797 -0.4219797 -0.4219797 0.1070066 :EIG00006: 0.7808601 0.7808601 0.7808601 0.8845316 0.9893882 :EIG00011: 0.9893882 0.9893882 1.0583262 1.0583262 1.0583262 :EIG00016: 1.1959105 1.1959105 1.1959105 1.2585469 1.2585469 :EIG00021: 1.3012567 1.7780501 2.8816976 2.8816976 2.8816976 :EIG00026: 2.9184499 2.9184499 2.9184499 3.2007920 3.2007920 :EIG00031: 3.3478735 3.5151575 3.5151575 3.5151575 3.8420209 :EIG00036: 3.8420209 3.8420209 3.9436743 3.9436743 4.4310797 :EIG00041: 4.4310797 4.4310797 4.4719955 4.4719955 4.4719955 :EIG00046: 4.6905412 4.6905412 4.6905412 4.7056016 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4733139 -2.4733139 -0.8652072 -0.8652072 -0.2273062 -0.2273062 -0.2273062 -0.2273062 0.1070066 0.1070066 0.7747523 0.7747523 0.7747523 0.7747523 0.7864173 0.7864173 0.8711676 0.8711676 0.9896964 0.9896964 0.9939499 0.9939499 0.9939499 0.9939499 1.0456764 1.0456764 1.0456764 1.0456764 1.0760493 1.0760493 1.1957642 1.1957642 1.1957642 1.1957642 1.2102484 1.2102484 1.2609574 1.2609574 1.2609574 1.2609574 1.3012567 1.3012567 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.537727 0.799135 1.00000000 :BAN00013: 13 0.701666 0.822347 1.00000000 :BAN00014: 14 0.701666 0.822347 1.00000000 :BAN00015: 15 0.710538 0.884197 1.00000000 :BAN00016: 16 0.710538 0.884197 1.00000000 :BAN00017: 17 0.829712 0.903426 1.00000000 :BAN00018: 18 0.829712 0.903426 1.00000000 :BAN00019: 19 0.896260 0.989696 0.78586032 :BAN00020: 20 0.896260 0.989696 0.78586032 :BAN00021: 21 0.907311 0.993950 0.21413968 :BAN00022: 22 0.907311 0.993950 0.21413968 :BAN00023: 23 0.972265 0.993950 0.00000000 :BAN00024: 24 0.972265 0.993950 0.00000000 :BAN00025: 25 0.980912 1.047605 0.00000000 :BAN00026: 26 0.980912 1.047605 0.00000000 :BAN00027: 27 0.986809 1.075018 0.00000000 Energy to separate low and high energystates: 0.48773 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41035 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.916907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0774 5.4363 0.8510 4.5433 0.0000 0.0000 0.0000 0.4557 0.4192 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: 1.9884 -2.4168 5.1731 -0.4964 0.0892 0.2253 0.0322 0.2611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0890 0.6965 0.2632 0.7652 0.7618 0.7590 4.5111 0.9048 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.348670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5223 2.6882 0.1024 0.0263 0.0000 0.0000 0.0000 0.0685 0.0597 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: 1.4609 0.1997 0.1345 -0.2711 0.0336 -0.4033 0.0102 -0.4800 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.7528 2.5537 0.7459 0.0688 0.8405 0.0161 0.8388 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.360944 :SUM : SUM OF EIGENVALUES = 2.276745852 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.583022984 Ry :2S 001: 2S -1688.137960985 Ry :2PP001: 2P* -1628.457798009 Ry :2P 001: 2P -1315.144850599 Ry :3S 001: 3S -428.246873976 Ry :3PP001: 3P* -401.211540416 Ry :3P 001: 3P -328.607504304 Ry :3DD001: 3D* -286.333741976 Ry :3D 001: 3D -271.790397330 Ry :4S 001: 4S -109.646640067 Ry :4PP001: 4P* -97.411492107 Ry :4P 001: 4P -78.267350700 Ry :4DD001: 4D* -58.948162419 Ry :4D 001: 4D -55.454334652 Ry :5S 001: 5S -23.714780031 Ry :5PP001: 5P* -18.887559855 Ry :5P 001: 5P -14.218504619 Ry :4FF001: 4F* -30.031450563 Ry :4F 001: 4F -29.103719620 Ry :5DD001: 5D* -7.172574377 Ry :5D 001: 5D -6.475283349 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.459525076 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16061.445437 0.000000 31012548.476462 31028609.921899 :RTO002: 2 5.086805 0.000000 122.790510 127.877314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0953446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.9154022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3486698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.35942 0.99642 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8414683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8458880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3126438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0533066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0319238 :DIS : CHARGE DISTANCE ( 0.0533066 for atom 1 spin 1) 0.0426152 :BIG check (qbig,qrms,qtot) 0.178D-01 0.311D-01 0.426D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.14113 DISTAN 0.0211321 :CHARG: CLM CHARGE TOTAL 13.48435 DISTAN 0.0090442 :REDuction and DMIX in Broyd: 1.0183 0.2000 :INFO : Dynamic rescale 0.224D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0998 Expected 0.3895 Next 0.3630 All 1.0550 :INFO : Bounds 0.650D-01 0.200D+00 0.275D+00 0.650D-01 :DIRM : MEMORY 7/8 RESCALE 2.241 RED 1.100 PRED 0.390 NEXT 0.363 :INFO : DMIXM and Projections 0.650D-01 0.363D+00 :DIRP : |BROYD|= 0.265D+00 |PRATT|= 0.221D-01 ANGLE= 171.3 DEGREES :DIRB : |BROYD|= 0.335D+00 |PRATT|= 0.341D-01 ANGLE= 156.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8951435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8147499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2901066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.123528 ------- PuC.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.56879E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90528E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9128273E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9128273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1210833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1210833E-02 :DEN : DENSITY INTEGRALS = -21906.608828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87024 -3.87024 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25999 -3.87024 -1.38975 v5,v5c,v5x -5.25999 -3.87024 -1.38975 :VZERY:v0,v0c,v0x -0.88583 0.00000 -0.88583 v5,v5c,v5x -0.88583 0.00000 -0.88583 :VZERX:v0,v0c,v0x -0.88583 0.00000 -0.88583 v5,v5c,v5x -0.88583 0.00000 -0.88583 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5020 E(BOTTOM)= -2.801 E(TOP)= -2.203 LOCAL ORBITAL :E1_0001: E( 1)= -0.4200 E(BOTTOM)= -1.142 E(TOP)= 0.302 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4600 E(BOTTOM)= -0.460 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4655736 -0.4120927 -0.4120927 -0.4120927 0.1194249 :EIG00006: 0.7905405 0.7905405 0.7905405 0.8928924 0.9956537 :EIG00011: 0.9956537 0.9956537 1.0725445 1.0725445 1.0725445 :EIG00016: 1.2037563 1.2037563 1.2037563 1.2715101 1.2715101 :EIG00021: 1.3148321 1.7928450 2.8946984 2.8946984 2.8946984 :EIG00026: 2.9332838 2.9332838 2.9332838 3.2152110 3.2152110 :EIG00031: 3.3627824 3.5283912 3.5283912 3.5283912 3.8564847 :EIG00036: 3.8564847 3.8564847 3.9558384 3.9558384 4.4452465 :EIG00041: 4.4452465 4.4452465 4.4866076 4.4866076 4.4866076 :EIG00046: 4.7058703 4.7058703 4.7058703 4.7186038 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4655736 -2.4655736 -0.8561372 -0.8561372 -0.2170200 -0.2170200 -0.2170200 -0.2170200 0.1194249 0.1194249 0.7841145 0.7841145 0.7841145 0.7841145 0.7964490 0.7964490 0.8791525 0.8791525 0.9963270 0.9963270 1.0004200 1.0004200 1.0004200 1.0004200 1.0598163 1.0598163 1.0598163 1.0598163 1.0903373 1.0903373 1.2036748 1.2036748 1.2036748 1.2036748 1.2178754 1.2178754 1.2739575 1.2739575 1.2739575 1.2739575 1.3148321 1.3148321 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.551534 0.814116 1.00000000 :BAN00013: 13 0.714119 0.834336 1.00000000 :BAN00014: 14 0.714119 0.834336 1.00000000 :BAN00015: 15 0.722958 0.892855 1.00000000 :BAN00016: 16 0.722958 0.892855 1.00000000 :BAN00017: 17 0.840064 0.911396 1.00000000 :BAN00018: 18 0.840064 0.911396 1.00000000 :BAN00019: 19 0.903192 0.996327 0.79457549 :BAN00020: 20 0.903192 0.996327 0.79457549 :BAN00021: 21 0.914062 1.000420 0.20542450 :BAN00022: 22 0.914062 1.000420 0.20542450 :BAN00023: 23 0.979430 1.000420 0.00000000 :BAN00024: 24 0.979430 1.000420 0.00000000 :BAN00025: 25 0.988029 1.059816 0.00000000 :BAN00026: 26 0.988029 1.059816 0.00000000 :BAN00027: 27 0.993828 1.086361 0.00000000 Energy to separate low and high energystates: 0.50153 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41799 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.844995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0771 5.4271 0.8207 4.5113 0.0000 0.0000 0.0000 0.4476 0.3954 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: 1.9885 -2.4094 5.1776 -0.4861 0.0887 0.2369 0.0325 0.2727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0886 0.6916 0.2495 0.7785 0.7320 0.7707 4.4789 0.9102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.297278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5227 2.6418 0.0979 0.0255 0.0000 0.0000 0.0000 0.0671 0.0560 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: 1.4632 0.2116 0.1335 -0.2611 0.0335 -0.3929 0.0101 -0.4690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0595 0.7634 2.5083 0.7564 0.0644 0.8530 0.0154 0.8491 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.167750 :SUM : SUM OF EIGENVALUES = 2.327120079 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.595812427 Ry :2S 001: 2S -1688.149525759 Ry :2PP001: 2P* -1628.469689207 Ry :2P 001: 2P -1315.156421661 Ry :3S 001: 3S -428.255776472 Ry :3PP001: 3P* -401.220698355 Ry :3P 001: 3P -328.616121246 Ry :3DD001: 3D* -286.342975368 Ry :3D 001: 3D -271.799467847 Ry :4S 001: 4S -109.651261053 Ry :4PP001: 4P* -97.416174635 Ry :4P 001: 4P -78.271258869 Ry :4DD001: 4D* -58.952195846 Ry :4D 001: 4D -55.458147578 Ry :5S 001: 5S -23.714207019 Ry :5PP001: 5P* -18.886723421 Ry :5P 001: 5P -14.216795368 Ry :4FF001: 4F* -30.035565115 Ry :4F 001: 4F -29.107723978 Ry :5DD001: 5D* -7.170054045 Ry :5D 001: 5D -6.472490344 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.456133490 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16074.368961 0.000000 31012582.899448 31028657.268409 :RTO002: 2 5.097648 0.000000 122.794711 127.892359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0254554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8434999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2972779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.16623 0.99834 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8951435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8147499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2901066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0244788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0130190 :DIS : CHARGE DISTANCE ( 0.0244788 for atom 1 spin 1) 0.0187489 :BIG check (qbig,qrms,qtot) 0.816D-02 0.139D-01 0.187D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.44392 DISTAN 0.0045938 :CHARG: CLM CHARGE TOTAL 13.48357 DISTAN 0.0042865 :REDuction and DMIX in Broyd: 1.0632 0.2000 :INFO : Dynamic rescale 0.226D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3687 Expected 0.3630 Next 0.4649 All 0.3866 :INFO : Bounds 0.130D+00 0.200D+00 0.215D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 2.257 RED 0.369 PRED 0.363 NEXT 0.465 :INFO : DMIXM and Projections 0.130D+00 0.465D+00 :DIRP : |BROYD|= 0.383D-01 |PRATT|= 0.968D-02 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.106D+00 |PRATT|= 0.264D-01 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8762675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8295487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2941839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.272818 ------- PuC.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.56461E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90041E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9154266E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9154266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1260844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1260844E-02 :DEN : DENSITY INTEGRALS = -21906.797620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.84515 -3.84515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.23362 -3.84515 -1.38847 v5,v5c,v5x -5.23362 -3.84515 -1.38847 :VZERY:v0,v0c,v0x -0.88423 0.00000 -0.88423 v5,v5c,v5x -0.88423 0.00000 -0.88423 :VZERX:v0,v0c,v0x -0.88423 0.00000 -0.88423 v5,v5c,v5x -0.88423 0.00000 -0.88423 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.5025 E(BOTTOM)= -2.802 E(TOP)= -2.203 LOCAL ORBITAL :E1_0001: E( 1)= -0.4210 E(BOTTOM)= -1.144 E(TOP)= 0.302 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6400 E(BOTTOM)= 0.640 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)= -0.4640 E(BOTTOM)= -0.464 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4659379 -0.4134271 -0.4134271 -0.4134271 0.1146972 :EIG00006: 0.7879288 0.7879288 0.7879288 0.8918426 0.9957562 :EIG00011: 0.9957562 0.9957562 1.0689439 1.0689439 1.0689439 :EIG00016: 1.2015845 1.2015845 1.2015845 1.2685464 1.2685464 :EIG00021: 1.3100822 1.7890379 2.8911161 2.8911161 2.8911161 :EIG00026: 2.9289790 2.9289790 2.9289790 3.2115823 3.2115823 :EIG00031: 3.3586934 3.5238793 3.5238793 3.5238793 3.8524589 :EIG00036: 3.8524589 3.8524589 3.9519731 3.9519731 4.4418702 :EIG00041: 4.4418702 4.4418702 4.4824365 4.4824365 4.4824365 :EIG00046: 4.7015159 4.7015159 4.7015159 4.7146022 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4659379 -2.4659379 -0.8570741 -0.8570741 -0.2185554 -0.2185554 -0.2185554 -0.2185554 0.1146972 0.1146972 0.7818022 0.7818022 0.7818022 0.7818022 0.7934870 0.7934870 0.8782914 0.8782914 0.9962448 0.9962448 1.0003165 1.0003165 1.0003165 1.0003165 1.0562566 1.0562566 1.0562566 1.0562566 1.0866996 1.0866996 1.2014417 1.2014417 1.2014417 1.2014417 1.2159970 1.2159970 1.2709734 1.2709734 1.2709734 1.2709734 1.3100822 1.3100822 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.547111 0.810116 1.00000000 :BAN00013: 13 0.709720 0.830407 1.00000000 :BAN00014: 14 0.709720 0.830407 1.00000000 :BAN00015: 15 0.718512 0.891955 1.00000000 :BAN00016: 16 0.718512 0.891955 1.00000000 :BAN00017: 17 0.836918 0.910052 1.00000000 :BAN00018: 18 0.836918 0.910052 1.00000000 :BAN00019: 19 0.903094 0.996245 0.79106771 :BAN00020: 20 0.903094 0.996245 0.79106771 :BAN00021: 21 0.914010 1.000317 0.20893229 :BAN00022: 22 0.914010 1.000317 0.20893229 :BAN00023: 23 0.979162 1.000317 0.00000000 :BAN00024: 24 0.979162 1.000317 0.00000000 :BAN00025: 25 0.987866 1.056979 0.00000000 :BAN00026: 26 0.987866 1.056979 0.00000000 :BAN00027: 27 0.993762 1.084087 0.00000000 Energy to separate low and high energystates: 0.49711 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.41753 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0769 5.4301 0.8260 4.5161 0.0000 0.0000 0.0000 0.4483 0.4000 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: 1.9883 -2.4099 5.1750 -0.4877 0.0885 0.2321 0.0322 0.2681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0886 0.6993 0.2552 0.7757 0.7376 0.7664 4.4838 0.9101 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.328369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6699 0.0991 0.0257 0.0000 0.0000 0.0000 0.0675 0.0570 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: 1.4642 0.2067 0.1342 -0.2634 0.0335 -0.3949 0.0101 -0.4709 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0599 0.7609 2.5358 0.7525 0.0656 0.8510 0.0156 0.8472 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.230165 :SUM : SUM OF EIGENVALUES = 2.353553451 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.590861846 Ry :2S 001: 2S -1688.144726650 Ry :2PP001: 2P* -1628.464839152 Ry :2P 001: 2P -1315.151620155 Ry :3S 001: 3S -428.251549032 Ry :3PP001: 3P* -401.216410956 Ry :3P 001: 3P -328.611969283 Ry :3DD001: 3D* -286.338664857 Ry :3D 001: 3D -271.795196202 Ry :4S 001: 4S -109.648181124 Ry :4PP001: 4P* -97.413078442 Ry :4P 001: 4P -78.268357802 Ry :4DD001: 4D* -58.949258157 Ry :4D 001: 4D -55.455263813 Ry :5S 001: 5S -23.712273107 Ry :5PP001: 5P* -18.884849054 Ry :5P 001: 5P -14.215122113 Ry :4FF001: 4F* -30.032587996 Ry :4F 001: 4F -29.104774587 Ry :5DD001: 5D* -7.168597035 Ry :5D 001: 5D -6.471107721 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.464027370 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16066.794190 0.000000 31012575.144066 31028641.938256 :RTO002: 2 5.105967 0.000000 122.798597 127.904564 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0438031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8564719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3283689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.22864 0.99772 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8762675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8295487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2941839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0233887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0265329 :DIS : CHARGE DISTANCE ( 0.0265329 for atom 2 spin 1) 0.0249608 :BIG check (qbig,qrms,qtot) 0.884D-02 0.177D-01 0.250D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.45894 DISTAN 0.0144808 :CHARG: CLM CHARGE TOTAL 13.48359 DISTAN 0.0055349 :REDuction and DMIX in Broyd: 1.0513 0.2000 :INFO : Dynamic rescale 0.207D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 2.4087 Expected 0.4649 Next 0.1620 All 1.6187 :INFO : Bounds 0.803D-01 0.200D+00 0.617D+00 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 2.071 RED 2.409 PRED 0.465 NEXT 0.162 :INFO : DMIXM and Projections 0.803D-01 0.162D+00 :DIRP : |BROYD|= 0.269D+00 |PRATT|= 0.173D-01 ANGLE= 173.2 DEGREES :DIRB : |BROYD|= 0.344D+00 |PRATT|= 0.262D-01 ANGLE= 159.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9322728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.7968089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2709183 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.203149 ------- PuC.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.58168E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91752E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9179298E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9179298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1283086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1283086E-02 :DEN : DENSITY INTEGRALS = -21907.550874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.94205 -3.94205 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34479 -3.94205 -1.40274 v5,v5c,v5x -5.34479 -3.94205 -1.40274 :VZERY:v0,v0c,v0x -0.89082 0.00000 -0.89082 v5,v5c,v5x -0.89082 0.00000 -0.89082 :VZERX:v0,v0c,v0x -0.89082 0.00000 -0.89082 v5,v5c,v5x -0.89082 0.00000 -0.89082 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4930 E(BOTTOM)= -2.791 E(TOP)= -2.195 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.132 E(TOP)= 0.312 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6500 E(BOTTOM)= 0.650 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)= -0.4520 E(BOTTOM)= -0.452 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4564592 -0.4022298 -0.4022298 -0.4022298 0.1278852 :EIG00006: 0.7989903 0.7989903 0.7989903 0.9023334 1.0044438 :EIG00011: 1.0044438 1.0044438 1.0840789 1.0840789 1.0840789 :EIG00016: 1.2111127 1.2111127 1.2111127 1.2823861 1.2823861 :EIG00021: 1.3245315 1.8051532 2.9053277 2.9053277 2.9053277 :EIG00026: 2.9447571 2.9447571 2.9447571 3.2269566 3.2269566 :EIG00031: 3.3745772 3.5382525 3.5382525 3.5382525 3.8674165 :EIG00036: 3.8674165 3.8674165 3.9654128 3.9654128 4.4567600 :EIG00041: 4.4567600 4.4567600 4.4983746 4.4983746 4.4983746 :EIG00046: 4.7176553 4.7176553 4.7176553 4.7286400 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4564592 -2.4564592 -0.8465620 -0.8465620 -0.2070222 -0.2070222 -0.2070222 -0.2070222 0.1278852 0.1278852 0.7926506 0.7926506 0.7926506 0.7926506 0.8047808 0.8047808 0.8884672 0.8884672 1.0052422 1.0052422 1.0091395 1.0091395 1.0091395 1.0091395 1.0713205 1.0713205 1.0713205 1.0713205 1.1018964 1.1018964 1.2110144 1.2110144 1.2110144 1.2110144 1.2253903 1.2253903 1.2848494 1.2848494 1.2848494 1.2848494 1.3245315 1.3245315 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.561736 0.826201 1.00000000 :BAN00013: 13 0.722903 0.843339 1.00000000 :BAN00014: 14 0.722903 0.843339 1.00000000 :BAN00015: 15 0.731657 0.902606 1.00000000 :BAN00016: 16 0.731657 0.902606 1.00000000 :BAN00017: 17 0.848498 0.920564 1.00000000 :BAN00018: 18 0.848498 0.920564 1.00000000 :BAN00019: 19 0.912278 1.005242 0.79797920 :BAN00020: 20 0.912278 1.005242 0.79797920 :BAN00021: 21 0.923016 1.009139 0.20202080 :BAN00022: 22 0.923016 1.009139 0.20202080 :BAN00023: 23 0.988501 1.009139 0.00000000 :BAN00024: 24 0.988501 1.009139 0.00000000 :BAN00025: 25 0.997162 1.071321 0.00000000 :BAN00026: 26 0.997162 1.071321 0.00000000 :BAN00027: 27 1.002978 1.096845 0.00000000 Energy to separate low and high energystates: 0.51174 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42730 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.756872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0764 5.4149 0.7881 4.4689 0.0000 0.0000 0.0000 0.4380 0.3711 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: 1.9882 -2.4008 5.1788 -0.4761 0.0880 0.2444 0.0324 0.2803 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0881 0.6930 0.2361 0.7873 0.7000 0.7786 4.4365 0.9169 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.254344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5240 2.6022 0.0939 0.0249 0.0000 0.0000 0.0000 0.0659 0.0528 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: 1.4666 0.2193 0.1334 -0.2523 0.0334 -0.3832 0.0101 -0.4594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0574 0.7730 2.4689 0.7638 0.0605 0.8643 0.0148 0.8584 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.968920 :SUM : SUM OF EIGENVALUES = 2.331628294 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.583804017 Ry :2S 001: 2S -1688.137706215 Ry :2PP001: 2P* -1628.457810997 Ry :2P 001: 2P -1315.144598884 Ry :3S 001: 3S -428.244684347 Ry :3PP001: 3P* -401.209524339 Ry :3P 001: 3P -328.605139121 Ry :3DD001: 3D* -286.331771677 Ry :3D 001: 3D -271.788316977 Ry :4S 001: 4S -109.641832792 Ry :4PP001: 4P* -97.406722460 Ry :4P 001: 4P -78.262070245 Ry :4DD001: 4D* -58.942951211 Ry :4D 001: 4D -55.448973079 Ry :5S 001: 5S -23.705908019 Ry :5PP001: 5P* -18.878441432 Ry :5P 001: 5P -14.208568350 Ry :4FF001: 4F* -30.026242370 Ry :4F 001: 4F -29.098437914 Ry :5DD001: 5D* -7.161818564 Ry :5D 001: 5D -6.464250269 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.459297775 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16074.144174 0.000000 31012574.582886 31028648.727060 :RTO002: 2 5.114109 0.000000 122.801072 127.915181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9576828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.7553795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2543440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 99.96741 1.00033 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9322728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.7968089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2709183 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0340970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0126313 :DIS : CHARGE DISTANCE ( 0.0340970 for atom 1 spin 1) 0.0233642 :BIG check (qbig,qrms,qtot) 0.114D-01 0.182D-01 0.234D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.79368 DISTAN 0.0162193 :CHARG: CLM CHARGE TOTAL 13.48298 DISTAN 0.0063891 :REDuction and DMIX in Broyd: 1.0543 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.1373 Expected 0.1620 Next 0.0719 All 1.1406 :INFO : Bounds 0.704D-01 0.200D+00 0.139D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 1.933 RED 1.137 PRED 0.162 NEXT 0.072 :INFO : DMIXM and Projections 0.704D-01 0.719D-01 :DIRP : |BROYD|= 0.929D-01 |PRATT|= 0.159D-01 ANGLE= 165.3 DEGREES :DIRB : |BROYD|= 0.156D+00 |PRATT|= 0.254D-01 ANGLE= 118.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9048873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8118753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2832373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.452582 ------- PuC.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57317E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90914E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9329953E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9329953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1300268E-02 :DEN : DENSITY INTEGRALS = -21907.038363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.89535 -3.89535 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.29181 -3.89535 -1.39647 v5,v5c,v5x -5.29181 -3.89535 -1.39647 :VZERY:v0,v0c,v0x -0.88772 0.00000 -0.88772 v5,v5c,v5x -0.88772 0.00000 -0.88772 :VZERX:v0,v0c,v0x -0.88772 0.00000 -0.88772 v5,v5c,v5x -0.88772 0.00000 -0.88772 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4995 E(BOTTOM)= -2.798 E(TOP)= -2.201 LOCAL ORBITAL :E1_0001: E( 1)= -0.4170 E(BOTTOM)= -1.140 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4580 E(BOTTOM)= -0.458 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4631131 -0.4091990 -0.4091990 -0.4091990 0.1210514 :EIG00006: 0.7923427 0.7923427 0.7923427 0.8952083 0.9977551 :EIG00011: 0.9977551 0.9977551 1.0761270 1.0761270 1.0761270 :EIG00016: 1.2048295 1.2048295 1.2048295 1.2749431 1.2749431 :EIG00021: 1.3170782 1.7964907 2.8976373 2.8976373 2.8976373 :EIG00026: 2.9364790 2.9364790 2.9364790 3.2189372 3.2189372 :EIG00031: 3.3663689 3.5303774 3.5303774 3.5303774 3.8594323 :EIG00036: 3.8594323 3.8594323 3.9580554 3.9580554 4.4489811 :EIG00041: 4.4489811 4.4489811 4.4899877 4.4899877 4.4899877 :EIG00046: 4.7092822 4.7092822 4.7092822 4.7210060 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4631131 -2.4631131 -0.8533941 -0.8533941 -0.2140567 -0.2140567 -0.2140567 -0.2140567 0.1210514 0.1210514 0.7859846 0.7859846 0.7859846 0.7859846 0.7981589 0.7981589 0.8814099 0.8814099 0.9984820 0.9984820 1.0024642 1.0024642 1.0024642 1.0024642 1.0633871 1.0633871 1.0633871 1.0633871 1.0939312 1.0939312 1.2047303 1.2047303 1.2047303 1.2047303 1.2190801 1.2190801 1.2773950 1.2773950 1.2773950 1.2773950 1.3170782 1.3170782 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.554213 0.817928 1.00000000 :BAN00013: 13 0.716029 0.836321 1.00000000 :BAN00014: 14 0.716029 0.836321 1.00000000 :BAN00015: 15 0.724811 0.895519 1.00000000 :BAN00016: 16 0.724811 0.895519 1.00000000 :BAN00017: 17 0.841797 0.913704 1.00000000 :BAN00018: 18 0.841797 0.913704 1.00000000 :BAN00019: 19 0.905515 0.998482 0.79655858 :BAN00020: 20 0.905515 0.998482 0.79655858 :BAN00021: 21 0.916315 1.002464 0.20344142 :BAN00022: 22 0.916315 1.002464 0.20344142 :BAN00023: 23 0.981729 1.002464 0.00000000 :BAN00024: 24 0.981729 1.002464 0.00000000 :BAN00025: 25 0.990419 1.063387 0.00000000 :BAN00026: 26 0.990419 1.063387 0.00000000 :BAN00027: 27 0.996245 1.089395 0.00000000 Energy to separate low and high energystates: 0.50421 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42042 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.825229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0768 5.4249 0.8102 4.5046 0.0000 0.0000 0.0000 0.4442 0.3877 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: 1.9883 -2.4073 5.1780 -0.4831 0.0883 0.2380 0.0324 0.2739 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0884 0.6953 0.2469 0.7810 0.7219 0.7720 4.4722 0.9120 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.298248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5242 2.6426 0.0967 0.0253 0.0000 0.0000 0.0000 0.0667 0.0551 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: 1.4654 0.2127 0.1335 -0.2590 0.0334 -0.3902 0.0101 -0.4662 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0588 0.7678 2.5091 0.7578 0.0633 0.8561 0.0152 0.8514 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.128321 :SUM : SUM OF EIGENVALUES = 2.348212485 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585592757 Ry :2S 001: 2S -1688.140029564 Ry :2PP001: 2P* -1628.459989462 Ry :2P 001: 2P -1315.146922465 Ry :3S 001: 3S -428.248183743 Ry :3PP001: 3P* -401.212917436 Ry :3P 001: 3P -328.608748803 Ry :3DD001: 3D* -286.335129506 Ry :3D 001: 3D -271.791742811 Ry :4S 001: 4S -109.646873215 Ry :4PP001: 4P* -97.411738322 Ry :4P 001: 4P -78.267337995 Ry :4DD001: 4D* -58.948170853 Ry :4D 001: 4D -55.454263158 Ry :5S 001: 5S -23.712265827 Ry :5PP001: 5P* -18.884821313 Ry :5P 001: 5P -14.215022418 Ry :4FF001: 4F* -30.031441485 Ry :4F 001: 4F -29.103672039 Ry :5DD001: 5D* -7.168289628 Ry :5D 001: 5D -6.470728712 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.463094724 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16075.261122 0.000000 31012564.438748 31028639.699870 :RTO002: 2 5.111562 0.000000 122.800899 127.912461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0048223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8237349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2982480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.12681 0.99873 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9048873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8118753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2832373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0113168 :DIS : CHARGE DISTANCE ( 0.0113168 for atom 2 spin 1) 0.0101744 :BIG check (qbig,qrms,qtot) 0.377D-02 0.724D-02 0.102D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.67517 DISTAN 0.0071301 :CHARG: CLM CHARGE TOTAL 13.48323 DISTAN 0.0023928 :REDuction and DMIX in Broyd: 1.0799 0.2000 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.4084 Expected 0.0719 Next 0.1606 All 0.3991 :INFO : Bounds 0.141D+00 0.200D+00 0.623D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 1.812 RED 0.408 PRED 0.072 NEXT 0.161 :INFO : DMIXM and Projections 0.141D+00 0.161D+00 :DIRP : |BROYD|= 0.514D-01 |PRATT|= 0.131D-01 ANGLE= 174.9 DEGREES :DIRB : |BROYD|= 0.751D-01 |PRATT|= 0.198D-01 ANGLE= 155.3 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9194748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8027261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2777991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.298083 ------- PuC.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57725E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91332E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9366499E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9366499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1298508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1298508E-02 :DEN : DENSITY INTEGRALS = -21907.105097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.91919 -3.91919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31877 -3.91919 -1.39958 v5,v5c,v5x -5.31877 -3.91919 -1.39958 :VZERY:v0,v0c,v0x -0.88933 0.00000 -0.88933 v5,v5c,v5x -0.88933 0.00000 -0.88933 :VZERX:v0,v0c,v0x -0.88933 0.00000 -0.88933 v5,v5c,v5x -0.88933 0.00000 -0.88933 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4985 E(BOTTOM)= -2.797 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4615818 -0.4070498 -0.4070498 -0.4070498 0.1243050 :EIG00006: 0.7946605 0.7946605 0.7946605 0.8970729 0.9989664 :EIG00011: 0.9989664 0.9989664 1.0796450 1.0796450 1.0796450 :EIG00016: 1.2066958 1.2066958 1.2066958 1.2780453 1.2780453 :EIG00021: 1.3206228 1.8002908 2.9009539 2.9009539 2.9009539 :EIG00026: 2.9403079 2.9403079 2.9403079 3.2225423 3.2225423 :EIG00031: 3.3701151 3.5337931 3.5337931 3.5337931 3.8632430 :EIG00036: 3.8632430 3.8632430 3.9612542 3.9612542 4.4524088 :EIG00041: 4.4524088 4.4524088 4.4938418 4.4938418 4.4938418 :EIG00046: 4.7131243 4.7131243 4.7131243 4.7242660 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4615818 -2.4615818 -0.8514893 -0.8514893 -0.2117867 -0.2117867 -0.2117867 -0.2117867 0.1243050 0.1243050 0.7881913 0.7881913 0.7881913 0.7881913 0.8006030 0.8006030 0.8831636 0.8831636 0.9998038 0.9998038 1.0037500 1.0037500 1.0037500 1.0037500 1.0668820 1.0668820 1.0668820 1.0668820 1.0974696 1.0974696 1.2066205 1.2066205 1.2066205 1.2066205 1.2208506 1.2208506 1.2805093 1.2805093 1.2805093 1.2805093 1.3206228 1.3206228 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.557752 0.821735 1.00000000 :BAN00013: 13 0.719228 0.839337 1.00000000 :BAN00014: 14 0.719228 0.839337 1.00000000 :BAN00015: 15 0.728009 0.897414 1.00000000 :BAN00016: 16 0.728009 0.897414 1.00000000 :BAN00017: 17 0.844348 0.915559 1.00000000 :BAN00018: 18 0.844348 0.915559 1.00000000 :BAN00019: 19 0.906888 0.999804 0.79886311 :BAN00020: 20 0.906888 0.999804 0.79886311 :BAN00021: 21 0.917638 1.003750 0.20113689 :BAN00022: 22 0.917638 1.003750 0.20113689 :BAN00023: 23 0.983122 1.003750 0.00000000 :BAN00024: 24 0.983122 1.003750 0.00000000 :BAN00025: 25 0.991824 1.066882 0.00000000 :BAN00026: 26 0.991824 1.066882 0.00000000 :BAN00027: 27 0.997616 1.092071 0.00000000 Energy to separate low and high energystates: 0.50775 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42201 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.805096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4217 0.8019 4.4962 0.0000 0.0000 0.0000 0.4422 0.3812 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: 1.9883 -2.4058 5.1795 -0.4809 0.0882 0.2410 0.0325 0.2770 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6997 0.2423 0.7834 0.7137 0.7739 4.4637 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.279219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6252 0.0955 0.0251 0.0000 0.0000 0.0000 0.0663 0.0540 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: 1.4658 0.2159 0.1331 -0.2567 0.0334 -0.3878 0.0101 -0.4638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7703 2.4921 0.7598 0.0621 0.8588 0.0150 0.8534 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.068304 :SUM : SUM OF EIGENVALUES = 2.332497348 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585278582 Ry :2S 001: 2S -1688.139771773 Ry :2PP001: 2P* -1628.459718965 Ry :2P 001: 2P -1315.146664929 Ry :3S 001: 3S -428.248002564 Ry :3PP001: 3P* -401.212730375 Ry :3P 001: 3P -328.608572153 Ry :3DD001: 3D* -286.334941198 Ry :3D 001: 3D -271.791558190 Ry :4S 001: 4S -109.646737226 Ry :4PP001: 4P* -97.411601212 Ry :4P 001: 4P -78.267204335 Ry :4DD001: 4D* -58.948035336 Ry :4D 001: 4D -55.454128300 Ry :5S 001: 5S -23.712049498 Ry :5PP001: 5P* -18.884583955 Ry :5P 001: 5P -14.214712718 Ry :4FF001: 4F* -30.031306542 Ry :4F 001: 4F -29.103537281 Ry :5DD001: 5D* -7.167872431 Ry :5D 001: 5D -6.470274291 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461424494 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16078.289539 0.000000 31012564.705491 31028642.995031 :RTO002: 2 5.112576 0.000000 122.801045 127.913622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9839677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8036043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2792189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06679 0.99933 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9194748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8027261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2777991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010947 :DIS : CHARGE DISTANCE ( 0.0023309 for atom 1 spin 1) 0.0017128 :BIG check (qbig,qrms,qtot) 0.777D-03 0.129D-02 0.171D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.74797 DISTAN 0.0003991 :CHARG: CLM CHARGE TOTAL 13.48308 DISTAN 0.0005172 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.184D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.1579 Expected 0.1606 Next 0.6622 All 0.1657 :INFO : Bounds 0.281D+00 0.200D+00 0.151D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 1.838 RED 0.158 PRED 0.161 NEXT 0.662 :INFO : DMIXM and Projections 0.151D+00 0.662D+00 :DIRP : |BROYD|= 0.881D-02 |PRATT|= 0.796D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.198D-01 |PRATT|= 0.354D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9157722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8048812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2793466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.360312 ------- PuC.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57618E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91222E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9435143E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9435143E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1301573E-02 :DEN : DENSITY INTEGRALS = -21907.016780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.91348 -3.91348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.31232 -3.91348 -1.39884 v5,v5c,v5x -5.31232 -3.91348 -1.39884 :VZERY:v0,v0c,v0x -0.88895 0.00000 -0.88895 v5,v5c,v5x -0.88895 0.00000 -0.88895 :VZERX:v0,v0c,v0x -0.88895 0.00000 -0.88895 v5,v5c,v5x -0.88895 0.00000 -0.88895 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4990 E(BOTTOM)= -2.797 E(TOP)= -2.201 LOCAL ORBITAL :E1_0001: E( 1)= -0.4160 E(BOTTOM)= -1.138 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4560 E(BOTTOM)= -0.456 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4623631 -0.4078844 -0.4078844 -0.4078844 0.1234298 :EIG00006: 0.7938364 0.7938364 0.7938364 0.8962468 0.9981853 :EIG00011: 0.9981853 0.9981853 1.0786625 1.0786625 1.0786625 :EIG00016: 1.2059100 1.2059100 1.2059100 1.2771148 1.2771148 :EIG00021: 1.3196850 1.7991936 2.8999844 2.8999844 2.8999844 :EIG00026: 2.9392471 2.9392471 2.9392471 3.2215306 3.2215306 :EIG00031: 3.3690842 3.5327926 3.5327926 3.5327926 3.8621427 :EIG00036: 3.8621427 3.8621427 3.9602888 3.9602888 4.4514403 :EIG00041: 4.4514403 4.4514403 4.4927655 4.4927655 4.4927655 :EIG00046: 4.7120829 4.7120829 4.7120829 4.7233289 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4623631 -2.4623631 -0.8523007 -0.8523007 -0.2126327 -0.2126327 -0.2126327 -0.2126327 0.1234298 0.1234298 0.7873691 0.7873691 0.7873691 0.7873691 0.7997769 0.7997769 0.8823444 0.8823444 0.9990145 0.9990145 1.0029671 1.0029671 1.0029671 1.0029671 1.0659018 1.0659018 1.0659018 1.0659018 1.0964851 1.0964851 1.2058340 1.2058340 1.2058340 1.2058340 1.2200677 1.2200677 1.2795774 1.2795774 1.2795774 1.2795774 1.3196850 1.3196850 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.556801 0.820707 1.00000000 :BAN00013: 13 0.718351 0.838458 1.00000000 :BAN00014: 14 0.718351 0.838458 1.00000000 :BAN00015: 15 0.727135 0.896561 1.00000000 :BAN00016: 16 0.727135 0.896561 1.00000000 :BAN00017: 17 0.843514 0.914729 1.00000000 :BAN00018: 18 0.843514 0.914729 1.00000000 :BAN00019: 19 0.906084 0.999015 0.79862502 :BAN00020: 20 0.906084 0.999015 0.79862502 :BAN00021: 21 0.916840 1.002967 0.20137498 :BAN00022: 22 0.916840 1.002967 0.20137498 :BAN00023: 23 0.982324 1.002967 0.00000000 :BAN00024: 24 0.982324 1.002967 0.00000000 :BAN00025: 25 0.991021 1.065902 0.00000000 :BAN00026: 26 0.991021 1.065902 0.00000000 :BAN00027: 27 0.996812 1.091163 0.00000000 Energy to separate low and high energystates: 0.50680 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42119 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.812575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0767 5.4228 0.8044 4.5000 0.0000 0.0000 0.0000 0.4429 0.3831 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: 1.9883 -2.4066 5.1793 -0.4817 0.0882 0.2402 0.0325 0.2761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.7033 0.2435 0.7827 0.7162 0.7726 4.4676 0.9124 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.284264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6299 0.0958 0.0252 0.0000 0.0000 0.0000 0.0664 0.0543 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: 1.4657 0.2150 0.1332 -0.2575 0.0334 -0.3887 0.0101 -0.4647 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0584 0.7696 2.4967 0.7588 0.0624 0.8579 0.0151 0.8525 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.086335 :SUM : SUM OF EIGENVALUES = 2.331668122 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586429683 Ry :2S 001: 2S -1688.140917280 Ry :2PP001: 2P* -1628.460866107 Ry :2P 001: 2P -1315.147810424 Ry :3S 001: 3S -428.249080193 Ry :3PP001: 3P* -401.213818002 Ry :3P 001: 3P -328.609633899 Ry :3DD001: 3D* -286.336032039 Ry :3D 001: 3D -271.792642710 Ry :4S 001: 4S -109.647572062 Ry :4PP001: 4P* -97.412439557 Ry :4P 001: 4P -78.268008622 Ry :4DD001: 4D* -58.948848127 Ry :4D 001: 4D -55.454932582 Ry :5S 001: 5S -23.712797562 Ry :5PP001: 5P* -18.885333107 Ry :5P 001: 5P -14.215464162 Ry :4FF001: 4F* -30.032135776 Ry :4F 001: 4F -29.104361776 Ry :5DD001: 5D* -7.168624337 Ry :5D 001: 5D -6.471026297 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461849624 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16078.265246 0.000000 31012565.547899 31028643.813145 :RTO002: 2 5.112167 0.000000 122.800855 127.913023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9894744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8110832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2842639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.08482 0.99915 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9157722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8048812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2793466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036881 :DIS : CHARGE DISTANCE ( 0.0043145 for atom 1 spin 1) 0.0040013 :BIG check (qbig,qrms,qtot) 0.144D-02 0.284D-02 0.400D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.73749 DISTAN 0.0026089 :CHARG: CLM CHARGE TOTAL 13.48311 DISTAN 0.0009659 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.175D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 4.8070 Expected 0.6622 Next 0.0347 All 2.2989 :INFO : Bounds 0.755D-01 0.200D+00 0.288D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 1.747 RED 4.807 PRED 0.662 NEXT 0.035 :INFO : DMIXM and Projections 0.755D-01 0.347D-01 :DIRP : |BROYD|= 0.189D-01 |PRATT|= 0.247D-02 ANGLE= 169.5 DEGREES :DIRB : |BROYD|= 0.260D-01 |PRATT|= 0.406D-02 ANGLE= 139.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9197025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8025862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2777113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.344323 ------- PuC.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57737E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91337E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9522960E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9522960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1302643E-02 :DEN : DENSITY INTEGRALS = -21907.066190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92078 -3.92078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32062 -3.92078 -1.39984 v5,v5c,v5x -5.32062 -3.92078 -1.39984 :VZERY:v0,v0c,v0x -0.88943 0.00000 -0.88943 v5,v5c,v5x -0.88943 0.00000 -0.88943 :VZERX:v0,v0c,v0x -0.88943 0.00000 -0.88943 v5,v5c,v5x -0.88943 0.00000 -0.88943 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4985 E(BOTTOM)= -2.797 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4617252 -0.4071217 -0.4071217 -0.4071217 0.1243630 :EIG00006: 0.7945956 0.7945956 0.7945956 0.8970248 0.9987911 :EIG00011: 0.9987911 0.9987911 1.0797446 1.0797446 1.0797446 :EIG00016: 1.2065641 1.2065641 1.2065641 1.2780607 1.2780607 :EIG00021: 1.3207318 1.8004007 2.9010122 2.9010122 2.9010122 :EIG00026: 2.9404179 2.9404179 2.9404179 3.2226204 3.2226204 :EIG00031: 3.3702046 3.5338358 3.5338358 3.5338358 3.8633093 :EIG00036: 3.8633093 3.8633093 3.9612428 3.9612428 4.4524724 :EIG00041: 4.4524724 4.4524724 4.4939415 4.4939415 4.4939415 :EIG00046: 4.7132363 4.7132363 4.7132363 4.7243131 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4617252 -2.4617252 -0.8515891 -0.8515891 -0.2118454 -0.2118454 -0.2118453 -0.2118453 0.1243630 0.1243630 0.7881129 0.7881129 0.7881129 0.7881129 0.8005537 0.8005537 0.8830965 0.8830965 0.9996470 0.9996470 1.0035832 1.0035832 1.0035832 1.0035832 1.0669783 1.0669783 1.0669783 1.0669783 1.0975714 1.0975714 1.2064927 1.2064927 1.2064927 1.2064927 1.2207068 1.2207068 1.2805267 1.2805267 1.2805267 1.2805267 1.3207318 1.3207318 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.557843 0.821862 1.00000000 :BAN00013: 13 0.719274 0.839373 1.00000000 :BAN00014: 14 0.719274 0.839373 1.00000000 :BAN00015: 15 0.728055 0.897297 1.00000000 :BAN00016: 16 0.728055 0.897297 1.00000000 :BAN00017: 17 0.844322 0.915412 1.00000000 :BAN00018: 18 0.844322 0.915412 1.00000000 :BAN00019: 19 0.906708 0.999647 0.79904935 :BAN00020: 20 0.906708 0.999647 0.79904935 :BAN00021: 21 0.917447 1.003583 0.20095065 :BAN00022: 22 0.917447 1.003583 0.20095065 :BAN00023: 23 0.982958 1.003583 0.00000000 :BAN00024: 24 0.982958 1.003583 0.00000000 :BAN00025: 25 0.991637 1.066978 0.00000000 :BAN00026: 26 0.991637 1.066978 0.00000000 :BAN00027: 27 0.997420 1.092062 0.00000000 Energy to separate low and high energystates: 0.50784 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42186 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.806354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4218 0.8017 4.4975 0.0000 0.0000 0.0000 0.4423 0.3811 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: 1.9883 -2.4059 5.1796 -0.4809 0.0882 0.2411 0.0325 0.2769 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6984 0.2422 0.7834 0.7136 0.7741 4.4650 0.9129 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.279163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6252 0.0954 0.0251 0.0000 0.0000 0.0000 0.0663 0.0540 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: 1.4659 0.2159 0.1331 -0.2567 0.0334 -0.3879 0.0101 -0.4639 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7700 2.4921 0.7600 0.0620 0.8587 0.0150 0.8534 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.068862 :SUM : SUM OF EIGENVALUES = 2.331502308 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586238245 Ry :2S 001: 2S -1688.140728300 Ry :2PP001: 2P* -1628.460677817 Ry :2P 001: 2P -1315.147620992 Ry :3S 001: 3S -428.248813907 Ry :3PP001: 3P* -401.213562575 Ry :3P 001: 3P -328.609350787 Ry :3DD001: 3D* -286.335780899 Ry :3D 001: 3D -271.792384660 Ry :4S 001: 4S -109.647058851 Ry :4PP001: 4P* -97.411930168 Ry :4P 001: 4P -78.267468773 Ry :4DD001: 4D* -58.948317412 Ry :4D 001: 4D -55.454394656 Ry :5S 001: 5S -23.712266709 Ry :5PP001: 5P* -18.884808500 Ry :5P 001: 5P -14.214957318 Ry :4FF001: 4F* -30.031622390 Ry :4F 001: 4F -29.103844201 Ry :5DD001: 5D* -7.168123428 Ry :5D 001: 5D -6.470526521 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461293809 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16078.901381 0.000000 31012566.122527 31028645.023909 :RTO002: 2 5.112720 0.000000 122.800607 127.913328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9833243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8048625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2791624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06735 0.99933 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9197025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8025862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2777113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011007 :DIS : CHARGE DISTANCE ( 0.0016646 for atom 1 spin 1) 0.0013827 :BIG check (qbig,qrms,qtot) 0.555D-03 0.998D-03 0.138D-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 10.76628 DISTAN 0.0008274 :CHARG: CLM CHARGE TOTAL 13.48307 DISTAN 0.0003323 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.170D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.3309 Expected 0.0347 Next 0.1052 All 0.3347 :INFO : Bounds 0.151D+00 0.200D+00 0.951D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 1.699 RED 0.331 PRED 0.035 NEXT 0.105 :INFO : DMIXM and Projections 0.151D+00 0.105D+00 :DIRP : |BROYD|= 0.534D-02 |PRATT|= 0.153D-02 ANGLE= 175.0 DEGREES :DIRB : |BROYD|= 0.723D-02 |PRATT|= 0.269D-02 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9209120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.360247 ------- PuC.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57777E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91377E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9525072E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9525072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303278E-02 :DEN : DENSITY INTEGRALS = -21907.089537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92302 -3.92302 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32321 -3.92302 -1.40019 v5,v5c,v5x -5.32321 -3.92302 -1.40019 :VZERY:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 :VZERX:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614510 -0.4068213 -0.4068213 -0.4068213 0.1246798 :EIG00006: 0.7948855 0.7948855 0.7948855 0.8973195 0.9990578 :EIG00011: 0.9990578 0.9990578 1.0801103 1.0801103 1.0801103 :EIG00016: 1.2068317 1.2068317 1.2068317 1.2784017 1.2784017 :EIG00021: 1.3210770 1.8008040 2.9013671 2.9013671 2.9013671 :EIG00026: 2.9408102 2.9408102 2.9408102 3.2229953 3.2229953 :EIG00031: 3.3705847 3.5342009 3.5342009 3.5342009 3.8637125 :EIG00036: 3.8637125 3.8637125 3.9615893 3.9615893 4.4528331 :EIG00041: 4.4528331 4.4528331 4.4943389 4.4943389 4.4943389 :EIG00046: 4.7136232 4.7136232 4.7136232 4.7246608 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614510 -2.4614510 -0.8512991 -0.8512991 -0.2115397 -0.2115397 -0.2115397 -0.2115397 0.1246798 0.1246798 0.7884012 0.7884012 0.7884012 0.7884012 0.8008453 0.8008453 0.8833869 0.8833869 0.9999184 0.9999184 1.0038510 1.0038510 1.0038510 1.0038510 1.0673431 1.0673431 1.0673431 1.0673431 1.0979379 1.0979379 1.2067609 1.2067609 1.2067609 1.2067609 1.2209730 1.2209730 1.2808683 1.2808683 1.2808683 1.2808683 1.3210770 1.3210770 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558192 0.822245 1.00000000 :BAN00013: 13 0.719592 0.839691 1.00000000 :BAN00014: 14 0.719592 0.839691 1.00000000 :BAN00015: 15 0.728372 0.897595 1.00000000 :BAN00016: 16 0.728372 0.897595 1.00000000 :BAN00017: 17 0.844618 0.915698 1.00000000 :BAN00018: 18 0.844618 0.915698 1.00000000 :BAN00019: 19 0.906982 0.999918 0.79915203 :BAN00020: 20 0.906982 0.999918 0.79915203 :BAN00021: 21 0.917718 1.003851 0.20084797 :BAN00022: 22 0.917718 1.003851 0.20084797 :BAN00023: 23 0.983233 1.003851 0.00000000 :BAN00024: 24 0.983233 1.003851 0.00000000 :BAN00025: 25 0.991912 1.067343 0.00000000 :BAN00026: 26 0.991912 1.067343 0.00000000 :BAN00027: 27 0.997694 1.092391 0.00000000 Energy to separate low and high energystates: 0.50819 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42214 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4964 0.0000 0.0000 0.0000 0.4419 0.3803 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6968 0.2417 0.7837 0.7125 0.7746 4.4639 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7700 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062183 :SUM : SUM OF EIGENVALUES = 2.331071318 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586045238 Ry :2S 001: 2S -1688.140530860 Ry :2PP001: 2P* -1628.460481662 Ry :2P 001: 2P -1315.147423500 Ry :3S 001: 3S -428.248606052 Ry :3PP001: 3P* -401.213355563 Ry :3P 001: 3P -328.609142158 Ry :3DD001: 3D* -286.335574203 Ry :3D 001: 3D -271.792177411 Ry :4S 001: 4S -109.646839659 Ry :4PP001: 4P* -97.411711159 Ry :4P 001: 4P -78.267247510 Ry :4DD001: 4D* -58.948096499 Ry :4D 001: 4D -55.454173082 Ry :5S 001: 5S -23.712031702 Ry :5PP001: 5P* -18.884572829 Ry :5P 001: 5P -14.214719415 Ry :4FF001: 4F* -30.031401389 Ry :4F 001: 4F -29.103622889 Ry :5DD001: 5D* -7.167883082 Ry :5D 001: 5D -6.470285286 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461153813 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.078641 0.000000 31012566.224068 31028645.302710 :RTO002: 2 5.112833 0.000000 122.800652 127.913485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9811912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8023187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06067 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9209120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000388 :DIS : CHARGE DISTANCE ( 0.0003846 for atom 1 spin 1) 0.0002117 :BIG check (qbig,qrms,qtot) 0.128D-03 0.193D-03 0.212D-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 10.77446 DISTAN 0.0000382 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000633 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.176D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.1387 Expected 0.1052 Next 0.6892 All 0.1575 :INFO : Bounds 0.302D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 1.762 RED 0.139 PRED 0.105 NEXT 0.689 :INFO : DMIXM and Projections 0.145D+00 0.689D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.701D-04 ANGLE= 102.0 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.412D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9208854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366674 ------- PuC.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57777E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91377E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9525751E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9525751E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303381E-02 :DEN : DENSITY INTEGRALS = -21907.090697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92302 -3.92302 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32322 -3.92302 -1.40019 v5,v5c,v5x -5.32322 -3.92302 -1.40019 :VZERY:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 :VZERX:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614385 -0.4068118 -0.4068118 -0.4068118 0.1246783 :EIG00006: 0.7948907 0.7948907 0.7948907 0.8973306 0.9990719 :EIG00011: 0.9990719 0.9990719 1.0801130 1.0801130 1.0801130 :EIG00016: 1.2068383 1.2068383 1.2068383 1.2784057 1.2784057 :EIG00021: 1.3210762 1.8008072 2.9013701 2.9013701 2.9013701 :EIG00026: 2.9408112 2.9408112 2.9408112 3.2229981 3.2229981 :EIG00031: 3.3705860 3.5341998 3.5341998 3.5341998 3.8637152 :EIG00036: 3.8637152 3.8637152 3.9615918 3.9615918 4.4528362 :EIG00041: 4.4528362 4.4528362 4.4943411 4.4943411 4.4943411 :EIG00046: 4.7136246 4.7136246 4.7136246 4.7246627 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614385 -2.4614385 -0.8512893 -0.8512893 -0.2115311 -0.2115311 -0.2115311 -0.2115311 0.1246783 0.1246783 0.7884074 0.7884074 0.7884074 0.7884074 0.8008494 0.8008494 0.8833985 0.8833985 0.9999320 0.9999320 1.0038645 1.0038645 1.0038645 1.0038645 1.0673459 1.0673459 1.0673459 1.0673459 1.0979405 1.0979405 1.2067673 1.2067673 1.2067673 1.2067673 1.2209803 1.2209803 1.2808723 1.2808723 1.2808723 1.2808723 1.3210762 1.3210762 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558192 0.822247 1.00000000 :BAN00013: 13 0.719591 0.839692 1.00000000 :BAN00014: 14 0.719591 0.839692 1.00000000 :BAN00015: 15 0.728371 0.897606 1.00000000 :BAN00016: 16 0.728371 0.897606 1.00000000 :BAN00017: 17 0.844622 0.915709 1.00000000 :BAN00018: 18 0.844622 0.915709 1.00000000 :BAN00019: 19 0.906996 0.999932 0.79914077 :BAN00020: 20 0.906996 0.999932 0.79914077 :BAN00021: 21 0.917732 1.003864 0.20085922 :BAN00022: 22 0.917732 1.003864 0.20085922 :BAN00023: 23 0.983246 1.003864 0.00000000 :BAN00024: 24 0.983246 1.003864 0.00000000 :BAN00025: 25 0.991925 1.067346 0.00000000 :BAN00026: 26 0.991925 1.067346 0.00000000 :BAN00027: 27 0.997707 1.092398 0.00000000 Energy to separate low and high energystates: 0.50819 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4961 0.0000 0.0000 0.0000 0.4420 0.3803 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7125 0.7746 4.4636 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6235 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4904 0.7604 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.061930 :SUM : SUM OF EIGENVALUES = 2.330913488 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586036768 Ry :2S 001: 2S -1688.140521673 Ry :2PP001: 2P* -1628.460472672 Ry :2P 001: 2P -1315.147414308 Ry :3S 001: 3S -428.248595184 Ry :3PP001: 3P* -401.213344844 Ry :3P 001: 3P -328.609131123 Ry :3DD001: 3D* -286.335563533 Ry :3D 001: 3D -271.792166642 Ry :4S 001: 4S -109.646826087 Ry :4PP001: 4P* -97.411697626 Ry :4P 001: 4P -78.267233414 Ry :4DD001: 4D* -58.948082491 Ry :4D 001: 4D -55.454158913 Ry :5S 001: 5S -23.712014630 Ry :5PP001: 5P* -18.884555691 Ry :5P 001: 5P -14.214702099 Ry :4FF001: 4F* -30.031387443 Ry :4F 001: 4F -29.103608868 Ry :5DD001: 5D* -7.167865945 Ry :5D 001: 5D -6.470268220 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461162427 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.052536 0.000000 31012566.243565 31028645.296101 :RTO002: 2 5.112882 0.000000 122.800660 127.913542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9811865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06042 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9208854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000574 :DIS : CHARGE DISTANCE ( 0.0002165 for atom 1 spin 1) 0.0001370 :BIG check (qbig,qrms,qtot) 0.722D-04 0.112D-03 0.137D-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 10.77466 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000436 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.182D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0528 Expected 0.6892 Next 0.6663 All 0.7161 :INFO : Bounds 0.200D+00 0.200D+00 0.150D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 1.825 RED 1.053 PRED 0.689 NEXT 0.666 :INFO : DMIXM and Projections 0.150D+00 0.666D+00 :DIRP : |BROYD|= 0.613D-03 |PRATT|= 0.992D-04 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.306D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9209307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8018258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366969 ------- PuC.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57779E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91380E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9534497E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9534497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303508E-02 :DEN : DENSITY INTEGRALS = -21907.078615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92319 -3.92319 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32341 -3.92319 -1.40022 v5,v5c,v5x -5.32341 -3.92319 -1.40022 :VZERY:v0,v0c,v0x -0.88959 0.00000 -0.88959 v5,v5c,v5x -0.88959 0.00000 -0.88959 :VZERX:v0,v0c,v0x -0.88959 0.00000 -0.88959 v5,v5c,v5x -0.88959 0.00000 -0.88959 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4615026 -0.4068515 -0.4068515 -0.4068515 0.1247135 :EIG00006: 0.7948756 0.7948756 0.7948756 0.8972697 0.9989872 :EIG00011: 0.9989872 0.9989872 1.0801188 1.0801188 1.0801188 :EIG00016: 1.2068111 1.2068111 1.2068111 1.2784039 1.2784039 :EIG00021: 1.3211066 1.8008014 2.9013726 2.9013726 2.9013726 :EIG00026: 2.9408242 2.9408242 2.9408242 3.2230053 3.2230053 :EIG00031: 3.3705983 3.5342205 3.5342205 3.5342205 3.8637199 :EIG00036: 3.8637199 3.8637199 3.9616025 3.9616025 4.4528431 :EIG00041: 4.4528431 4.4528431 4.4943507 4.4943507 4.4943507 :EIG00046: 4.7136427 4.7136427 4.7136427 4.7246733 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4615026 -2.4615026 -0.8513374 -0.8513374 -0.2115659 -0.2115659 -0.2115659 -0.2115659 0.1247135 0.1247135 0.7883845 0.7883845 0.7883845 0.7883845 0.8008431 0.8008431 0.8833331 0.8833331 0.9998515 0.9998515 1.0037849 1.0037849 1.0037849 1.0037849 1.0673509 1.0673509 1.0673509 1.0673509 1.0979471 1.0979471 1.2067415 1.2067415 1.2067415 1.2067415 1.2209464 1.2209464 1.2808708 1.2808708 1.2808708 1.2808708 1.3211066 1.3211066 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558217 0.822259 1.00000000 :BAN00013: 13 0.719621 0.839706 1.00000000 :BAN00014: 14 0.719621 0.839706 1.00000000 :BAN00015: 15 0.728402 0.897547 1.00000000 :BAN00016: 16 0.728402 0.897547 1.00000000 :BAN00017: 17 0.844619 0.915650 1.00000000 :BAN00018: 18 0.844619 0.915650 1.00000000 :BAN00019: 19 0.906917 0.999851 0.79922668 :BAN00020: 20 0.906917 0.999851 0.79922668 :BAN00021: 21 0.917653 1.003785 0.20077332 :BAN00022: 22 0.917653 1.003785 0.20077332 :BAN00023: 23 0.983169 1.003785 0.00000000 :BAN00024: 24 0.983169 1.003785 0.00000000 :BAN00025: 25 0.991849 1.067351 0.00000000 :BAN00026: 26 0.991849 1.067351 0.00000000 :BAN00027: 27 0.997630 1.092372 0.00000000 Energy to separate low and high energystates: 0.50822 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42208 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.804136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4967 0.0000 0.0000 0.0000 0.4420 0.3803 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6968 0.2417 0.7837 0.7125 0.7746 4.4642 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.276899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5240 2.6231 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4901 0.7604 0.0619 0.8591 0.0150 0.8537 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062172 :SUM : SUM OF EIGENVALUES = 2.330343030 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586161051 Ry :2S 001: 2S -1688.140658219 Ry :2PP001: 2P* -1628.460606239 Ry :2P 001: 2P -1315.147550901 Ry :3S 001: 3S -428.248750319 Ry :3PP001: 3P* -401.213498550 Ry :3P 001: 3P -328.609287244 Ry :3DD001: 3D* -286.335716846 Ry :3D 001: 3D -271.792320832 Ry :4S 001: 4S -109.646988824 Ry :4PP001: 4P* -97.411860135 Ry :4P 001: 4P -78.267395857 Ry :4DD001: 4D* -58.948244711 Ry :4D 001: 4D -55.454321088 Ry :5S 001: 5S -23.712164342 Ry :5PP001: 5P* -18.884703035 Ry :5P 001: 5P -14.214841700 Ry :4FF001: 4F* -30.031550431 Ry :4F 001: 4F -29.103771831 Ry :5DD001: 5D* -7.167996119 Ry :5D 001: 5D -6.470395262 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461079643 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.286727 0.000000 31012566.243485 31028645.530212 :RTO002: 2 5.112681 0.000000 122.800638 127.913319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9811153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8026450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2768986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06066 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9209307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8018258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002637 :DIS : CHARGE DISTANCE ( 0.0007087 for atom 1 spin 1) 0.0004862 :BIG check (qbig,qrms,qtot) 0.236D-03 0.378D-03 0.486D-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 10.77563 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0001339 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.186D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 2.3482 Expected 0.6663 Next 0.1148 All 2.9303 :INFO : Bounds 0.750D-01 0.200D+00 0.871D+00 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 1.861 RED 2.348 PRED 0.666 NEXT 0.115 :INFO : DMIXM and Projections 0.750D-01 0.115D+00 :DIRP : |BROYD|= 0.315D-03 |PRATT|= 0.637D-04 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.449D-03 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9207300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.367047 ------- PuC.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57776E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91377E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9535228E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9535228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303613E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303613E-02 :DEN : DENSITY INTEGRALS = -21907.085702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92299 -3.92299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32320 -3.92299 -1.40021 v5,v5c,v5x -5.32320 -3.92299 -1.40021 :VZERY:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 :VZERX:v0,v0c,v0x -0.88958 0.00000 -0.88958 v5,v5c,v5x -0.88958 0.00000 -0.88958 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614624 -0.4068291 -0.4068291 -0.4068291 0.1246926 :EIG00006: 0.7948861 0.7948861 0.7948861 0.8973031 0.9990384 :EIG00011: 0.9990384 0.9990384 1.0801043 1.0801043 1.0801043 :EIG00016: 1.2068332 1.2068332 1.2068332 1.2783979 1.2783979 :EIG00021: 1.3210835 1.8007878 2.9013632 2.9013632 2.9013632 :EIG00026: 2.9408057 2.9408057 2.9408057 3.2229901 3.2229901 :EIG00031: 3.3705779 3.5342111 3.5342111 3.5342111 3.8637060 :EIG00036: 3.8637060 3.8637060 3.9615955 3.9615955 4.4528300 :EIG00041: 4.4528300 4.4528300 4.4943335 4.4943335 4.4943335 :EIG00046: 4.7136223 4.7136223 4.7136223 4.7246623 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614624 -2.4614624 -0.8513080 -0.8513080 -0.2115470 -0.2115470 -0.2115470 -0.2115470 0.1246926 0.1246926 0.7883994 0.7883994 0.7883994 0.7883994 0.8008487 0.8008487 0.8833698 0.8833698 0.9998996 0.9998996 1.0038333 1.0038333 1.0038333 1.0038333 1.0673371 1.0673371 1.0673371 1.0673371 1.0979319 1.0979319 1.2067628 1.2067628 1.2067628 1.2067628 1.2209722 1.2209722 1.2808645 1.2808645 1.2808645 1.2808645 1.3210835 1.3210835 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558195 0.822238 1.00000000 :BAN00013: 13 0.719603 0.839696 1.00000000 :BAN00014: 14 0.719603 0.839696 1.00000000 :BAN00015: 15 0.728383 0.897579 1.00000000 :BAN00016: 16 0.728383 0.897579 1.00000000 :BAN00017: 17 0.844622 0.915684 1.00000000 :BAN00018: 18 0.844622 0.915684 1.00000000 :BAN00019: 19 0.906964 0.999900 0.79916178 :BAN00020: 20 0.906964 0.999900 0.79916178 :BAN00021: 21 0.917700 1.003833 0.20083822 :BAN00022: 22 0.917700 1.003833 0.20083822 :BAN00023: 23 0.983214 1.003833 0.00000000 :BAN00024: 24 0.983214 1.003833 0.00000000 :BAN00025: 25 0.991894 1.067337 0.00000000 :BAN00026: 26 0.991894 1.067337 0.00000000 :BAN00027: 27 0.997676 1.092381 0.00000000 Energy to separate low and high energystates: 0.50819 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42212 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8008 4.4962 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4637 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6233 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4902 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062069 :SUM : SUM OF EIGENVALUES = 2.330727376 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586057337 Ry :2S 001: 2S -1688.140556849 Ry :2PP001: 2P* -1628.460504308 Ry :2P 001: 2P -1315.147449494 Ry :3S 001: 3S -428.248654256 Ry :3PP001: 3P* -401.213401842 Ry :3P 001: 3P -328.609192001 Ry :3DD001: 3D* -286.335619974 Ry :3D 001: 3D -271.792224348 Ry :4S 001: 4S -109.646903713 Ry :4PP001: 4P* -97.411774857 Ry :4P 001: 4P -78.267311832 Ry :4DD001: 4D* -58.948160369 Ry :4D 001: 4D -55.454237065 Ry :5S 001: 5S -23.712084049 Ry :5PP001: 5P* -18.884623231 Ry :5P 001: 5P -14.214763756 Ry :4FF001: 4F* -30.031465652 Ry :4F 001: 4F -29.103687246 Ry :5DD001: 5D* -7.167921376 Ry :5D 001: 5D -6.470321643 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461091209 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.137971 0.000000 31012566.180699 31028645.318669 :RTO002: 2 5.112722 0.000000 122.800652 127.913374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9812979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2770899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06056 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9207300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001567 :DIS : CHARGE DISTANCE ( 0.0001567 for atom 2 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.522D-04 0.108D-03 0.152D-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 10.77530 DISTAN 0.0000247 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000394 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.199D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.3450 Expected 0.1148 Next 0.3952 All 0.2967 :INFO : Bounds 0.150D+00 0.200D+00 0.253D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 1.989 RED 0.345 PRED 0.115 NEXT 0.395 :INFO : DMIXM and Projections 0.150D+00 0.395D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.530D-04 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.413D-03 |PRATT|= 0.267D-03 ANGLE= 91.3 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9207348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366943 ------- PuC.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57776E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91377E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537131E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303509E-02 :DEN : DENSITY INTEGRALS = -21907.082846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92299 -3.92299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32320 -3.92299 -1.40020 v5,v5c,v5x -5.32320 -3.92299 -1.40020 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4150 E(BOTTOM)= -1.136 E(TOP)= 0.306 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614815 -0.4068434 -0.4068434 -0.4068434 0.1246895 :EIG00006: 0.7948742 0.7948742 0.7948742 0.8972851 0.9990150 :EIG00011: 0.9990150 0.9990150 1.0800990 1.0800990 1.0800990 :EIG00016: 1.2068180 1.2068180 1.2068180 1.2783904 1.2783904 :EIG00021: 1.3210806 1.8007798 2.9013562 2.9013562 2.9013562 :EIG00026: 2.9408001 2.9408001 2.9408001 3.2229847 3.2229847 :EIG00031: 3.3705726 3.5342035 3.5342035 3.5342035 3.8636984 :EIG00036: 3.8636984 3.8636984 3.9615877 3.9615877 4.4528242 :EIG00041: 4.4528242 4.4528242 4.4943277 4.4943277 4.4943277 :EIG00046: 4.7136183 4.7136183 4.7136183 4.7246557 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614815 -2.4614815 -0.8513241 -0.8513241 -0.2115604 -0.2115604 -0.2115604 -0.2115604 0.1246895 0.1246895 0.7883862 0.7883862 0.7883862 0.7883862 0.8008383 0.8008383 0.8833508 0.8833508 0.9998772 0.9998772 1.0038107 1.0038107 1.0038107 1.0038107 1.0673316 1.0673316 1.0673316 1.0673316 1.0979268 1.0979268 1.2067478 1.2067478 1.2067478 1.2067478 1.2209559 1.2209559 1.2808570 1.2808570 1.2808570 1.2808570 1.3210806 1.3210806 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558192 0.822233 1.00000000 :BAN00013: 13 0.719599 0.839690 1.00000000 :BAN00014: 14 0.719599 0.839690 1.00000000 :BAN00015: 15 0.728379 0.897560 1.00000000 :BAN00016: 16 0.728379 0.897560 1.00000000 :BAN00017: 17 0.844612 0.915665 1.00000000 :BAN00018: 18 0.844612 0.915665 1.00000000 :BAN00019: 19 0.906941 0.999877 0.79917791 :BAN00020: 20 0.906941 0.999877 0.79917791 :BAN00021: 21 0.917677 1.003811 0.20082208 :BAN00022: 22 0.917677 1.003811 0.20082208 :BAN00023: 23 0.983192 1.003811 0.00000000 :BAN00024: 24 0.983192 1.003811 0.00000000 :BAN00025: 25 0.991872 1.067332 0.00000000 :BAN00026: 26 0.991872 1.067332 0.00000000 :BAN00027: 27 0.997654 1.092369 0.00000000 Energy to separate low and high energystates: 0.50819 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42210 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.804035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4966 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6968 0.2417 0.7837 0.7126 0.7746 4.4641 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5240 2.6233 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4902 0.7604 0.0619 0.8591 0.0150 0.8537 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062352 :SUM : SUM OF EIGENVALUES = 2.330717777 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.586080208 Ry :2S 001: 2S -1688.140583590 Ry :2PP001: 2P* -1628.460530098 Ry :2P 001: 2P -1315.147476240 Ry :3S 001: 3S -428.248686904 Ry :3PP001: 3P* -401.213434032 Ry :3P 001: 3P -328.609224981 Ry :3DD001: 3D* -286.335652043 Ry :3D 001: 3D -271.792256700 Ry :4S 001: 4S -109.646939594 Ry :4PP001: 4P* -97.411810664 Ry :4P 001: 4P -78.267347954 Ry :4DD001: 4D* -58.948196408 Ry :4D 001: 4D -55.454273197 Ry :5S 001: 5S -23.712120048 Ry :5PP001: 5P* -18.884658848 Ry :5P 001: 5P -14.214798116 Ry :4FF001: 4F* -30.031501934 Ry :4F 001: 4F -29.103723570 Ry :5DD001: 5D* -7.167953955 Ry :5D 001: 5D -6.470353628 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461093270 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.183833 0.000000 31012566.161600 31028645.345433 :RTO002: 2 5.112690 0.000000 122.800655 127.913346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9812630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8025442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2770317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06084 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9207348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002015 :DIS : CHARGE DISTANCE ( 0.0004776 for atom 1 spin 1) 0.0003395 :BIG check (qbig,qrms,qtot) 0.159D-03 0.259D-03 0.340D-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 10.77523 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000927 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.213D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 2.4932 Expected 0.3952 Next 0.0774 All 2.3651 :INFO : Bounds 0.750D-01 0.200D+00 0.129D+01 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 2.133 RED 2.493 PRED 0.395 NEXT 0.077 :INFO : DMIXM and Projections 0.750D-01 0.774D-01 :DIRP : |BROYD|= 0.487D-03 |PRATT|= 0.746D-04 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.925D-03 |PRATT|= 0.316D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366703 ------- PuC.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57774E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9536709E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9536709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303377E-02 :DEN : DENSITY INTEGRALS = -21907.089496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92287 -3.92287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32305 -3.92287 -1.40019 v5,v5c,v5x -5.32305 -3.92287 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614431 -0.4068199 -0.4068199 -0.4068199 0.1246659 :EIG00006: 0.7948811 0.7948811 0.7948811 0.8973192 0.9990633 :EIG00011: 0.9990633 0.9990633 1.0800918 1.0800918 1.0800918 :EIG00016: 1.2068322 1.2068322 1.2068322 1.2783883 1.2783883 :EIG00021: 1.3210591 1.8007754 2.9013511 2.9013511 2.9013511 :EIG00026: 2.9407868 2.9407868 2.9407868 3.2229766 3.2229766 :EIG00031: 3.3705587 3.5341879 3.5341879 3.5341879 3.8636897 :EIG00036: 3.8636897 3.8636897 3.9615790 3.9615790 4.4528166 :EIG00041: 4.4528166 4.4528166 4.4943174 4.4943174 4.4943174 :EIG00046: 4.7136042 4.7136042 4.7136042 4.7246460 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614431 -2.4614431 -0.8512956 -0.8512956 -0.2115402 -0.2115402 -0.2115402 -0.2115402 0.1246659 0.1246659 0.7883976 0.7883976 0.7883976 0.7883976 0.8008399 0.8008399 0.8833875 0.8833875 0.9999229 0.9999229 1.0038559 1.0038559 1.0038559 1.0038559 1.0673250 1.0673250 1.0673250 1.0673250 1.0979191 1.0979191 1.2067612 1.2067612 1.2067612 1.2067612 1.2209741 1.2209741 1.2808547 1.2808547 1.2808547 1.2808547 1.3210591 1.3210591 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558173 0.822221 1.00000000 :BAN00013: 13 0.719579 0.839679 1.00000000 :BAN00014: 14 0.719579 0.839679 1.00000000 :BAN00015: 15 0.728359 0.897592 1.00000000 :BAN00016: 16 0.728359 0.897592 1.00000000 :BAN00017: 17 0.844612 0.915697 1.00000000 :BAN00018: 18 0.844612 0.915697 1.00000000 :BAN00019: 19 0.906985 0.999923 0.79912243 :BAN00020: 20 0.906985 0.999923 0.79912243 :BAN00021: 21 0.917722 1.003856 0.20087757 :BAN00022: 22 0.917722 1.003856 0.20087757 :BAN00023: 23 0.983236 1.003856 0.00000000 :BAN00024: 24 0.983236 1.003856 0.00000000 :BAN00025: 25 0.991914 1.067325 0.00000000 :BAN00026: 26 0.991914 1.067325 0.00000000 :BAN00027: 27 0.997697 1.092381 0.00000000 Energy to separate low and high energystates: 0.50817 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42214 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803708 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8008 4.4962 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4637 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6235 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4904 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062326 :SUM : SUM OF EIGENVALUES = 2.331272205 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585983328 Ry :2S 001: 2S -1688.140488362 Ry :2PP001: 2P* -1628.460434471 Ry :2P 001: 2P -1315.147380976 Ry :3S 001: 3S -428.248595573 Ry :3PP001: 3P* -401.213342210 Ry :3P 001: 3P -328.609134299 Ry :3DD001: 3D* -286.335560101 Ry :3D 001: 3D -271.792165056 Ry :4S 001: 4S -109.646857505 Ry :4PP001: 4P* -97.411728443 Ry :4P 001: 4P -78.267266997 Ry :4DD001: 4D* -58.948115189 Ry :4D 001: 4D -55.454192315 Ry :5S 001: 5S -23.712044945 Ry :5PP001: 5P* -18.884584375 Ry :5P 001: 5P -14.214725889 Ry :4FF001: 4F* -30.031420339 Ry :4F 001: 4F -29.103642167 Ry :5DD001: 5D* -7.167884964 Ry :5D 001: 5D -6.470285755 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461137238 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.056403 0.000000 31012566.099689 31028645.156091 :RTO002: 2 5.112802 0.000000 122.800683 127.913485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8022170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06081 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0000934 for atom 1 spin 1) 0.0000578 :BIG check (qbig,qrms,qtot) 0.311D-04 0.480D-04 0.578D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77471 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000169 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.224D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.3410 Expected 0.0774 Next 0.1476 All 0.2085 :INFO : Bounds 0.150D+00 0.200D+00 0.677D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 2.242 RED 0.341 PRED 0.077 NEXT 0.148 :INFO : DMIXM and Projections 0.150D+00 0.148D+00 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.700D-04 ANGLE= 159.7 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.132D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366408 ------- PuC.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57776E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537520E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303340E-02 :DEN : DENSITY INTEGRALS = -21907.089590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92294 -3.92294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32314 -3.92294 -1.40020 v5,v5c,v5x -5.32314 -3.92294 -1.40020 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614381 -0.4068132 -0.4068132 -0.4068132 0.1246747 :EIG00006: 0.7948874 0.7948874 0.7948874 0.8973255 0.9990673 :EIG00011: 0.9990673 0.9990673 1.0801027 1.0801027 1.0801027 :EIG00016: 1.2068369 1.2068369 1.2068369 1.2783974 1.2783974 :EIG00021: 1.3210692 1.8007872 2.9013610 2.9013610 2.9013610 :EIG00026: 2.9407983 2.9407983 2.9407983 3.2229875 3.2229875 :EIG00031: 3.3705697 3.5341973 3.5341973 3.5341973 3.8637009 :EIG00036: 3.8637009 3.8637009 3.9615878 3.9615878 4.4528268 :EIG00041: 4.4528268 4.4528268 4.4943290 4.4943290 4.4943290 :EIG00046: 4.7136158 4.7136158 4.7136158 4.7246556 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614381 -2.4614381 -0.8512895 -0.8512895 -0.2115331 -0.2115331 -0.2115331 -0.2115331 0.1246747 0.1246747 0.7884037 0.7884037 0.7884037 0.7884037 0.8008465 0.8008465 0.8833935 0.8833935 0.9999273 0.9999273 1.0038601 1.0038601 1.0038601 1.0038601 1.0673358 1.0673358 1.0673358 1.0673358 1.0979300 1.0979300 1.2067660 1.2067660 1.2067660 1.2067660 1.2209786 1.2209786 1.2808639 1.2808639 1.2808639 1.2808639 1.3210692 1.3210692 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558183 0.822233 1.00000000 :BAN00013: 13 0.719588 0.839688 1.00000000 :BAN00014: 14 0.719588 0.839688 1.00000000 :BAN00015: 15 0.728367 0.897598 1.00000000 :BAN00016: 16 0.728367 0.897598 1.00000000 :BAN00017: 17 0.844619 0.915702 1.00000000 :BAN00018: 18 0.844619 0.915702 1.00000000 :BAN00019: 19 0.906990 0.999927 0.79912859 :BAN00020: 20 0.906990 0.999927 0.79912859 :BAN00021: 21 0.917726 1.003860 0.20087141 :BAN00022: 22 0.917726 1.003860 0.20087141 :BAN00023: 23 0.983240 1.003860 0.00000000 :BAN00024: 24 0.983240 1.003860 0.00000000 :BAN00025: 25 0.991918 1.067336 0.00000000 :BAN00026: 26 0.991918 1.067336 0.00000000 :BAN00027: 27 0.997701 1.092389 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803620 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4962 0.0000 0.0000 0.0000 0.4419 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4637 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7700 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062165 :SUM : SUM OF EIGENVALUES = 2.331122965 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585986305 Ry :2S 001: 2S -1688.140491252 Ry :2PP001: 2P* -1628.460437394 Ry :2P 001: 2P -1315.147383866 Ry :3S 001: 3S -428.248597798 Ry :3PP001: 3P* -401.213344521 Ry :3P 001: 3P -328.609136395 Ry :3DD001: 3D* -286.335562440 Ry :3D 001: 3D -271.792167340 Ry :4S 001: 4S -109.646857759 Ry :4PP001: 4P* -97.411728726 Ry :4P 001: 4P -78.267266988 Ry :4DD001: 4D* -58.948115248 Ry :4D 001: 4D -55.454192298 Ry :5S 001: 5S -23.712044063 Ry :5PP001: 5P* -18.884583434 Ry :5P 001: 5P -14.214724733 Ry :4FF001: 4F* -30.031420513 Ry :4F 001: 4F -29.103642300 Ry :5DD001: 5D* -7.167883477 Ry :5D 001: 5D -6.470284152 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461134460 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.064103 0.000000 31012566.109318 31028645.173420 :RTO002: 2 5.112767 0.000000 122.800683 127.913450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772131 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06065 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0000514 for atom 1 spin 1) 0.0000483 :BIG check (qbig,qrms,qtot) 0.171D-04 0.342D-04 0.483D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77493 DISTAN 0.0000123 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000140 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.223D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.6559 Expected 0.1476 Next 0.2713 All 0.7357 :INFO : Bounds 0.200D+00 0.200D+00 0.369D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.230 RED 0.656 PRED 0.148 NEXT 0.271 :INFO : DMIXM and Projections 0.200D+00 0.271D+00 :DIRP : |BROYD|= 0.656D-04 |PRATT|= 0.394D-04 ANGLE= 147.8 DEGREES :DIRB : |BROYD|= 0.838D-04 |PRATT|= 0.129D-03 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366695 ------- PuC.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57776E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537869E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303365E-02 :DEN : DENSITY INTEGRALS = -21907.089711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92295 -3.92295 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32315 -3.92295 -1.40020 v5,v5c,v5x -5.32315 -3.92295 -1.40020 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614353 -0.4068109 -0.4068109 -0.4068109 0.1246740 :EIG00006: 0.7948882 0.7948882 0.7948882 0.8973282 0.9990703 :EIG00011: 0.9990703 0.9990703 1.0801041 1.0801041 1.0801041 :EIG00016: 1.2068376 1.2068376 1.2068376 1.2783987 1.2783987 :EIG00021: 1.3210692 1.8007888 2.9013622 2.9013622 2.9013622 :EIG00026: 2.9407992 2.9407992 2.9407992 3.2229889 3.2229889 :EIG00031: 3.3705706 3.5341974 3.5341974 3.5341974 3.8637020 :EIG00036: 3.8637020 3.8637020 3.9615882 3.9615882 4.4528281 :EIG00041: 4.4528281 4.4528281 4.4943302 4.4943302 4.4943302 :EIG00046: 4.7136167 4.7136167 4.7136167 4.7246562 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614353 -2.4614353 -0.8512870 -0.8512870 -0.2115309 -0.2115309 -0.2115309 -0.2115309 0.1246740 0.1246740 0.7884047 0.7884047 0.7884047 0.7884047 0.8008470 0.8008470 0.8833962 0.8833962 0.9999302 0.9999302 1.0038629 1.0038629 1.0038629 1.0038629 1.0673372 1.0673372 1.0673372 1.0673372 1.0979313 1.0979313 1.2067667 1.2067667 1.2067667 1.2067667 1.2209795 1.2209795 1.2808652 1.2808652 1.2808652 1.2808652 1.3210692 1.3210692 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558183 0.822234 1.00000000 :BAN00013: 13 0.719587 0.839688 1.00000000 :BAN00014: 14 0.719587 0.839688 1.00000000 :BAN00015: 15 0.728367 0.897600 1.00000000 :BAN00016: 16 0.728367 0.897600 1.00000000 :BAN00017: 17 0.844620 0.915705 1.00000000 :BAN00018: 18 0.844620 0.915705 1.00000000 :BAN00019: 19 0.906992 0.999930 0.79912681 :BAN00020: 20 0.906992 0.999930 0.79912681 :BAN00021: 21 0.917728 1.003863 0.20087319 :BAN00022: 22 0.917728 1.003863 0.20087319 :BAN00023: 23 0.983243 1.003863 0.00000000 :BAN00024: 24 0.983243 1.003863 0.00000000 :BAN00025: 25 0.991921 1.067337 0.00000000 :BAN00026: 26 0.991921 1.067337 0.00000000 :BAN00027: 27 0.997704 1.092391 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4961 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4636 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062054 :SUM : SUM OF EIGENVALUES = 2.331086085 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585988286 Ry :2S 001: 2S -1688.140492648 Ry :2PP001: 2P* -1628.460438936 Ry :2P 001: 2P -1315.147385260 Ry :3S 001: 3S -428.248597965 Ry :3PP001: 3P* -401.213344809 Ry :3P 001: 3P -328.609136425 Ry :3DD001: 3D* -286.335562761 Ry :3D 001: 3D -271.792167584 Ry :4S 001: 4S -109.646855958 Ry :4PP001: 4P* -97.411726955 Ry :4P 001: 4P -78.267264910 Ry :4DD001: 4D* -58.948113233 Ry :4D 001: 4D -55.454190200 Ry :5S 001: 5S -23.712040900 Ry :5PP001: 5P* -18.884580255 Ry :5P 001: 5P -14.214721499 Ry :4FF001: 4F* -30.031418557 Ry :4F 001: 4F -29.103640301 Ry :5DD001: 5D* -7.167880244 Ry :5D 001: 5D -6.470280920 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461139844 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.057179 0.000000 31012566.120697 31028645.177876 :RTO002: 2 5.112805 0.000000 122.800686 127.913491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9812692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06054 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0000386 for atom 2 spin 1) 0.0000247 :BIG check (qbig,qrms,qtot) 0.129D-04 0.200D-04 0.247D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77501 DISTAN 0.0000094 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000083 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.6876 Expected 0.2713 Next 0.3769 All 0.6168 :INFO : Bounds 0.324D+00 0.200D+00 0.265D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.394 RED 0.688 PRED 0.271 NEXT 0.377 :INFO : DMIXM and Projections 0.200D+00 0.377D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.325D-04 ANGLE= 150.5 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.804D-04 ANGLE= 115.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366761 ------- PuC.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537718E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303351E-02 :DEN : DENSITY INTEGRALS = -21907.089757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92291 -3.92291 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32310 -3.92291 -1.40019 v5,v5c,v5x -5.32310 -3.92291 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614367 -0.4068134 -0.4068134 -0.4068134 0.1246683 :EIG00006: 0.7948847 0.7948847 0.7948847 0.8973263 0.9990696 :EIG00011: 0.9990696 0.9990696 1.0800989 1.0800989 1.0800989 :EIG00016: 1.2068348 1.2068348 1.2068348 1.2783942 1.2783942 :EIG00021: 1.3210632 1.8007833 2.9013572 2.9013572 2.9013572 :EIG00026: 2.9407933 2.9407933 2.9407933 3.2229836 3.2229836 :EIG00031: 3.3705648 3.5341917 3.5341917 3.5341917 3.8636963 :EIG00036: 3.8636963 3.8636963 3.9615830 3.9615830 4.4528230 :EIG00041: 4.4528230 4.4528230 4.4943244 4.4943244 4.4943244 :EIG00046: 4.7136108 4.7136108 4.7136108 4.7246509 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614367 -2.4614367 -0.8512890 -0.8512890 -0.2115337 -0.2115337 -0.2115336 -0.2115336 0.1246683 0.1246683 0.7884015 0.7884015 0.7884015 0.7884015 0.8008432 0.8008432 0.8833945 0.8833945 0.9999293 0.9999293 1.0038620 1.0038620 1.0038620 1.0038620 1.0673321 1.0673321 1.0673321 1.0673321 1.0979261 1.0979261 1.2067638 1.2067638 1.2067638 1.2067638 1.2209770 1.2209770 1.2808607 1.2808607 1.2808607 1.2808607 1.3210632 1.3210632 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558177 0.822229 1.00000000 :BAN00013: 13 0.719582 0.839683 1.00000000 :BAN00014: 14 0.719582 0.839683 1.00000000 :BAN00015: 15 0.728361 0.897598 1.00000000 :BAN00016: 16 0.728361 0.897598 1.00000000 :BAN00017: 17 0.844616 0.915703 1.00000000 :BAN00018: 18 0.844616 0.915703 1.00000000 :BAN00019: 19 0.906991 0.999929 0.79912236 :BAN00020: 20 0.906991 0.999929 0.79912236 :BAN00021: 21 0.917727 1.003862 0.20087763 :BAN00022: 22 0.917727 1.003862 0.20087763 :BAN00023: 23 0.983242 1.003862 0.00000000 :BAN00024: 24 0.983242 1.003862 0.00000000 :BAN00025: 25 0.991920 1.067332 0.00000000 :BAN00026: 26 0.991920 1.067332 0.00000000 :BAN00027: 27 0.997703 1.092388 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4965 0.0000 0.0000 0.0000 0.4419 0.3803 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6968 0.2417 0.7837 0.7125 0.7746 4.4640 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062377 :SUM : SUM OF EIGENVALUES = 2.331516637 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585986818 Ry :2S 001: 2S -1688.140490869 Ry :2PP001: 2P* -1628.460437228 Ry :2P 001: 2P -1315.147383482 Ry :3S 001: 3S -428.248595958 Ry :3PP001: 3P* -401.213342806 Ry :3P 001: 3P -328.609134437 Ry :3DD001: 3D* -286.335560754 Ry :3D 001: 3D -271.792165575 Ry :4S 001: 4S -109.646854369 Ry :4PP001: 4P* -97.411725362 Ry :4P 001: 4P -78.267263387 Ry :4DD001: 4D* -58.948111693 Ry :4D 001: 4D -55.454188678 Ry :5S 001: 5S -23.712039630 Ry :5PP001: 5P* -18.884579022 Ry :5P 001: 5P -14.214720395 Ry :4FF001: 4F* -30.031416961 Ry :4F 001: 4F -29.103638715 Ry :5DD001: 5D* -7.167879346 Ry :5D 001: 5D -6.470280094 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461145318 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.055092 0.000000 31012566.119583 31028645.174675 :RTO002: 2 5.112794 0.000000 122.800687 127.913482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9812498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8024087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06086 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000486 :DIS : CHARGE DISTANCE ( 0.0002686 for atom 1 spin 1) 0.0001586 :BIG check (qbig,qrms,qtot) 0.895D-04 0.136D-03 0.159D-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 10.77486 DISTAN 0.0000478 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000491 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 5.5001 Expected 0.3769 Next 0.0550 All 5.7556 :INFO : Bounds 0.100D+00 0.200D+00 0.182D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.594 RED 5.500 PRED 0.377 NEXT 0.055 :INFO : DMIXM and Projections 0.100D+00 0.550D-01 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.891D-04 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.235D-03 ANGLE= 139.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366267 ------- PuC.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537534E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303314E-02 :DEN : DENSITY INTEGRALS = -21907.088549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92293 -3.92293 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32312 -3.92293 -1.40019 v5,v5c,v5x -5.32312 -3.92293 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614453 -0.4068192 -0.4068192 -0.4068192 0.1246700 :EIG00006: 0.7948811 0.7948811 0.7948811 0.8973184 0.9990589 :EIG00011: 0.9990589 0.9990589 1.0800986 1.0800986 1.0800986 :EIG00016: 1.2068295 1.2068295 1.2068295 1.2783928 1.2783928 :EIG00021: 1.3210649 1.8007823 2.9013563 2.9013563 2.9013563 :EIG00026: 2.9407935 2.9407935 2.9407935 3.2229834 3.2229834 :EIG00031: 3.3705654 3.5341910 3.5341910 3.5341910 3.8636957 :EIG00036: 3.8636957 3.8636957 3.9615822 3.9615822 4.4528226 :EIG00041: 4.4528226 4.4528226 4.4943244 4.4943244 4.4943244 :EIG00046: 4.7136115 4.7136115 4.7136115 4.7246504 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614453 -2.4614453 -0.8512960 -0.8512960 -0.2115389 -0.2115389 -0.2115389 -0.2115389 0.1246700 0.1246700 0.7883972 0.7883972 0.7883972 0.7883972 0.8008404 0.8008404 0.8833861 0.8833861 0.9999191 0.9999191 1.0038519 1.0038519 1.0038519 1.0038519 1.0673317 1.0673317 1.0673317 1.0673317 1.0979259 1.0979259 1.2067586 1.2067586 1.2067586 1.2067586 1.2209710 1.2209710 1.2808593 1.2808593 1.2808593 1.2808593 1.3210649 1.3210649 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558179 0.822229 1.00000000 :BAN00013: 13 0.719583 0.839683 1.00000000 :BAN00014: 14 0.719583 0.839683 1.00000000 :BAN00015: 15 0.728363 0.897591 1.00000000 :BAN00016: 16 0.728363 0.897591 1.00000000 :BAN00017: 17 0.844613 0.915695 1.00000000 :BAN00018: 18 0.844613 0.915695 1.00000000 :BAN00019: 19 0.906982 0.999919 0.79913251 :BAN00020: 20 0.906982 0.999919 0.79913251 :BAN00021: 21 0.917717 1.003852 0.20086748 :BAN00022: 22 0.917717 1.003852 0.20086748 :BAN00023: 23 0.983232 1.003852 0.00000000 :BAN00024: 24 0.983232 1.003852 0.00000000 :BAN00025: 25 0.991910 1.067332 0.00000000 :BAN00026: 26 0.991910 1.067332 0.00000000 :BAN00027: 27 0.997693 1.092384 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42214 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4960 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4636 0.9131 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062033 :SUM : SUM OF EIGENVALUES = 2.330711388 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585996953 Ry :2S 001: 2S -1688.140502477 Ry :2PP001: 2P* -1628.460448475 Ry :2P 001: 2P -1315.147395092 Ry :3S 001: 3S -428.248609784 Ry :3PP001: 3P* -401.213356463 Ry :3P 001: 3P -328.609148390 Ry :3DD001: 3D* -286.335574370 Ry :3D 001: 3D -271.792179298 Ry :4S 001: 4S -109.646869601 Ry :4PP001: 4P* -97.411740565 Ry :4P 001: 4P -78.267278789 Ry :4DD001: 4D* -58.948127056 Ry :4D 001: 4D -55.454204099 Ry :5S 001: 5S -23.712055547 Ry :5PP001: 5P* -18.884594828 Ry :5P 001: 5P -14.214735820 Ry :4FF001: 4F* -30.031432399 Ry :4F 001: 4F -29.103654179 Ry :5DD001: 5D* -7.167894125 Ry :5D 001: 5D -6.470294652 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461143256 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.070445 0.000000 31012566.109795 31028645.180240 :RTO002: 2 5.112809 0.000000 122.800687 127.913497 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9812909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06052 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000341 :DIS : CHARGE DISTANCE ( 0.0000436 for atom 1 spin 1) 0.0000389 :BIG check (qbig,qrms,qtot) 0.145D-04 0.277D-04 0.389D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77485 DISTAN 0.0000220 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000116 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.3656 Expected 0.0550 Next 0.2374 All 0.2750 :INFO : Bounds 0.200D+00 0.200D+00 0.421D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.414 RED 0.366 PRED 0.055 NEXT 0.237 :INFO : DMIXM and Projections 0.200D+00 0.237D+00 :DIRP : |BROYD|= 0.476D-04 |PRATT|= 0.763D-04 ANGLE= 153.1 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.128D-03 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366984 ------- PuC.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537436E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303319E-02 :DEN : DENSITY INTEGRALS = -21907.089806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92291 -3.92291 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32310 -3.92291 -1.40019 v5,v5c,v5x -5.32310 -3.92291 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614376 -0.4068142 -0.4068142 -0.4068142 0.1246677 :EIG00006: 0.7948840 0.7948840 0.7948840 0.8973255 0.9990687 :EIG00011: 0.9990687 0.9990687 1.0800983 1.0800983 1.0800983 :EIG00016: 1.2068340 1.2068340 1.2068340 1.2783936 1.2783936 :EIG00021: 1.3210627 1.8007828 2.9013566 2.9013566 2.9013566 :EIG00026: 2.9407927 2.9407927 2.9407927 3.2229830 3.2229830 :EIG00031: 3.3705643 3.5341909 3.5341909 3.5341909 3.8636956 :EIG00036: 3.8636956 3.8636956 3.9615823 3.9615823 4.4528223 :EIG00041: 4.4528223 4.4528223 4.4943238 4.4943238 4.4943238 :EIG00046: 4.7136102 4.7136102 4.7136102 4.7246503 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614376 -2.4614376 -0.8512899 -0.8512899 -0.2115345 -0.2115345 -0.2115344 -0.2115344 0.1246677 0.1246677 0.7884008 0.7884008 0.7884008 0.7884008 0.8008425 0.8008425 0.8833937 0.8833937 0.9999284 0.9999284 1.0038611 1.0038611 1.0038611 1.0038611 1.0673315 1.0673315 1.0673315 1.0673315 1.0979255 1.0979255 1.2067630 1.2067630 1.2067630 1.2067630 1.2209762 1.2209762 1.2808600 1.2808600 1.2808600 1.2808600 1.3210627 1.3210627 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558177 0.822228 1.00000000 :BAN00013: 13 0.719581 0.839683 1.00000000 :BAN00014: 14 0.719581 0.839683 1.00000000 :BAN00015: 15 0.728361 0.897598 1.00000000 :BAN00016: 16 0.728361 0.897598 1.00000000 :BAN00017: 17 0.844615 0.915702 1.00000000 :BAN00018: 18 0.844615 0.915702 1.00000000 :BAN00019: 19 0.906991 0.999928 0.79912274 :BAN00020: 20 0.906991 0.999928 0.79912274 :BAN00021: 21 0.917727 1.003861 0.20087726 :BAN00022: 22 0.917727 1.003861 0.20087726 :BAN00023: 23 0.983241 1.003861 0.00000000 :BAN00024: 24 0.983241 1.003861 0.00000000 :BAN00025: 25 0.991919 1.067331 0.00000000 :BAN00026: 26 0.991919 1.067331 0.00000000 :BAN00027: 27 0.997702 1.092387 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4963 0.0000 0.0000 0.0000 0.4420 0.3803 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4638 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6235 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7700 2.4904 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062385 :SUM : SUM OF EIGENVALUES = 2.331462384 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585983580 Ry :2S 001: 2S -1688.140488081 Ry :2PP001: 2P* -1628.460434327 Ry :2P 001: 2P -1315.147380693 Ry :3S 001: 3S -428.248594047 Ry :3PP001: 3P* -401.213340813 Ry :3P 001: 3P -328.609132616 Ry :3DD001: 3D* -286.335558738 Ry :3D 001: 3D -271.792163612 Ry :4S 001: 4S -109.646853743 Ry :4PP001: 4P* -97.411724716 Ry :4P 001: 4P -78.267262954 Ry :4DD001: 4D* -58.948111222 Ry :4D 001: 4D -55.454188266 Ry :5S 001: 5S -23.712040193 Ry :5PP001: 5P* -18.884579622 Ry :5P 001: 5P -14.214721117 Ry :4FF001: 4F* -30.031416465 Ry :4F 001: 4F -29.103638250 Ry :5DD001: 5D* -7.167880147 Ry :5D 001: 5D -6.470280920 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461146095 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.052340 0.000000 31012566.110591 31028645.162930 :RTO002: 2 5.112795 0.000000 122.800688 127.913483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8022522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06087 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0001260 for atom 1 spin 1) 0.0000750 :BIG check (qbig,qrms,qtot) 0.420D-04 0.641D-04 0.750D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77480 DISTAN 0.0000455 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000228 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.232D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 2.0175 Expected 0.2374 Next 0.1162 All 1.9996 :INFO : Bounds 0.100D+00 0.200D+00 0.861D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.317 RED 2.018 PRED 0.237 NEXT 0.116 :INFO : DMIXM and Projections 0.100D+00 0.116D+00 :DIRP : |BROYD|= 0.189D-04 |PRATT|= 0.758D-04 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.450D-04 |PRATT|= 0.126D-03 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366306 ------- PuC.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91375E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537129E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303331E-02 :DEN : DENSITY INTEGRALS = -21907.089996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92290 -3.92290 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32309 -3.92290 -1.40019 v5,v5c,v5x -5.32309 -3.92290 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614372 -0.4068142 -0.4068142 -0.4068142 0.1246672 :EIG00006: 0.7948841 0.7948841 0.7948841 0.8973256 0.9990693 :EIG00011: 0.9990693 0.9990693 1.0800975 1.0800975 1.0800975 :EIG00016: 1.2068344 1.2068344 1.2068344 1.2783931 1.2783931 :EIG00021: 1.3210619 1.8007819 2.9013560 2.9013560 2.9013560 :EIG00026: 2.9407919 2.9407919 2.9407919 3.2229821 3.2229821 :EIG00031: 3.3705635 3.5341905 3.5341905 3.5341905 3.8636949 :EIG00036: 3.8636949 3.8636949 3.9615820 3.9615820 4.4528216 :EIG00041: 4.4528216 4.4528216 4.4943229 4.4943229 4.4943229 :EIG00046: 4.7136093 4.7136093 4.7136093 4.7246498 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614372 -2.4614372 -0.8512898 -0.8512898 -0.2115345 -0.2115345 -0.2115345 -0.2115345 0.1246672 0.1246672 0.7884009 0.7884009 0.7884009 0.7884009 0.8008425 0.8008425 0.8833939 0.8833939 0.9999290 0.9999290 1.0038618 1.0038618 1.0038618 1.0038618 1.0673307 1.0673307 1.0673307 1.0673307 1.0979247 1.0979247 1.2067634 1.2067634 1.2067634 1.2067634 1.2209767 1.2209767 1.2808595 1.2808595 1.2808595 1.2808595 1.3210619 1.3210619 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558176 0.822227 1.00000000 :BAN00013: 13 0.719581 0.839682 1.00000000 :BAN00014: 14 0.719581 0.839682 1.00000000 :BAN00015: 15 0.728360 0.897598 1.00000000 :BAN00016: 16 0.728360 0.897598 1.00000000 :BAN00017: 17 0.844615 0.915702 1.00000000 :BAN00018: 18 0.844615 0.915702 1.00000000 :BAN00019: 19 0.906991 0.999929 0.79912145 :BAN00020: 20 0.906991 0.999929 0.79912145 :BAN00021: 21 0.917727 1.003862 0.20087855 :BAN00022: 22 0.917727 1.003862 0.20087855 :BAN00023: 23 0.983242 1.003862 0.00000000 :BAN00024: 24 0.983242 1.003862 0.00000000 :BAN00025: 25 0.991920 1.067331 0.00000000 :BAN00026: 26 0.991920 1.067331 0.00000000 :BAN00027: 27 0.997702 1.092387 0.00000000 Energy to separate low and high energystates: 0.50818 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8008 4.4960 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4635 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062038 :SUM : SUM OF EIGENVALUES = 2.330858565 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585979680 Ry :2S 001: 2S -1688.140484418 Ry :2PP001: 2P* -1628.460430605 Ry :2P 001: 2P -1315.147377029 Ry :3S 001: 3S -428.248590879 Ry :3PP001: 3P* -401.213337592 Ry :3P 001: 3P -328.609129512 Ry :3DD001: 3D* -286.335555505 Ry :3D 001: 3D -271.792160411 Ry :4S 001: 4S -109.646851503 Ry :4PP001: 4P* -97.411722462 Ry :4P 001: 4P -78.267260838 Ry :4DD001: 4D* -58.948109077 Ry :4D 001: 4D -55.454186157 Ry :5S 001: 5S -23.712038565 Ry :5PP001: 5P* -18.884578021 Ry :5P 001: 5P -14.214719613 Ry :4FF001: 4F* -30.031414284 Ry :4F 001: 4F -29.103636088 Ry :5DD001: 5D* -7.167878766 Ry :5D 001: 5D -6.470279581 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461145841 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.045054 0.000000 31012566.105020 31028645.150075 :RTO002: 2 5.112807 0.000000 122.800688 127.913495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8019722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06053 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0001030 for atom 1 spin 1) 0.0000637 :BIG check (qbig,qrms,qtot) 0.343D-04 0.529D-04 0.637D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77478 DISTAN 0.0000232 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000198 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.224D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7124 Expected 0.1162 Next 0.1763 All 0.7638 :INFO : Bounds 0.131D+00 0.200D+00 0.567D+00 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 2.241 RED 0.712 PRED 0.116 NEXT 0.176 :INFO : DMIXM and Projections 0.131D+00 0.176D+00 :DIRP : |BROYD|= 0.182D-04 |PRATT|= 0.489D-04 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.125D-03 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366909 ------- PuC.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537527E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303364E-02 :DEN : DENSITY INTEGRALS = -21907.090679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92289 -3.92289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32308 -3.92289 -1.40019 v5,v5c,v5x -5.32308 -3.92289 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614321 -0.4068110 -0.4068110 -0.4068110 0.1246654 :EIG00006: 0.7948858 0.7948858 0.7948858 0.8973301 0.9990756 :EIG00011: 0.9990756 0.9990756 1.0800968 1.0800968 1.0800968 :EIG00016: 1.2068372 1.2068372 1.2068372 1.2783932 1.2783932 :EIG00021: 1.3210601 1.8007815 2.9013557 2.9013557 2.9013557 :EIG00026: 2.9407908 2.9407908 2.9407908 3.2229814 3.2229814 :EIG00031: 3.3705622 3.5341902 3.5341902 3.5341902 3.8636943 :EIG00036: 3.8636943 3.8636943 3.9615819 3.9615819 4.4528211 :EIG00041: 4.4528211 4.4528211 4.4943220 4.4943220 4.4943220 :EIG00046: 4.7136080 4.7136080 4.7136080 4.7246493 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614321 -2.4614321 -0.8512858 -0.8512858 -0.2115317 -0.2115317 -0.2115316 -0.2115316 0.1246654 0.1246654 0.7884031 0.7884031 0.7884031 0.7884031 0.8008436 0.8008436 0.8833987 0.8833987 0.9999350 0.9999350 1.0038677 1.0038677 1.0038677 1.0038677 1.0673301 1.0673301 1.0673301 1.0673301 1.0979240 1.0979240 1.2067661 1.2067661 1.2067661 1.2067661 1.2209799 1.2209799 1.2808597 1.2808597 1.2808597 1.2808597 1.3210601 1.3210601 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558174 0.822226 1.00000000 :BAN00013: 13 0.719579 0.839682 1.00000000 :BAN00014: 14 0.719579 0.839682 1.00000000 :BAN00015: 15 0.728359 0.897602 1.00000000 :BAN00016: 16 0.728359 0.897602 1.00000000 :BAN00017: 17 0.844616 0.915707 1.00000000 :BAN00018: 18 0.844616 0.915707 1.00000000 :BAN00019: 19 0.906997 0.999935 0.79911453 :BAN00020: 20 0.906997 0.999935 0.79911453 :BAN00021: 21 0.917733 1.003868 0.20088547 :BAN00022: 22 0.917733 1.003868 0.20088547 :BAN00023: 23 0.983247 1.003868 0.00000000 :BAN00024: 24 0.983247 1.003868 0.00000000 :BAN00025: 25 0.991925 1.067330 0.00000000 :BAN00026: 26 0.991925 1.067330 0.00000000 :BAN00027: 27 0.997708 1.092389 0.00000000 Energy to separate low and high energystates: 0.50817 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4964 0.0000 0.0000 0.0000 0.4419 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6968 0.2417 0.7837 0.7126 0.7746 4.4640 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062477 :SUM : SUM OF EIGENVALUES = 2.331731366 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585972927 Ry :2S 001: 2S -1688.140477209 Ry :2PP001: 2P* -1628.460423510 Ry :2P 001: 2P -1315.147369817 Ry :3S 001: 3S -428.248582970 Ry :3PP001: 3P* -401.213329733 Ry :3P 001: 3P -328.609121568 Ry :3DD001: 3D* -286.335547658 Ry :3D 001: 3D -271.792152532 Ry :4S 001: 4S -109.646843104 Ry :4PP001: 4P* -97.411714072 Ry :4P 001: 4P -78.267252336 Ry :4DD001: 4D* -58.948100590 Ry :4D 001: 4D -55.454177637 Ry :5S 001: 5S -23.712029515 Ry :5PP001: 5P* -18.884569000 Ry :5P 001: 5P -14.214710706 Ry :4FF001: 4F* -30.031405776 Ry :4F 001: 4F -29.103627566 Ry :5DD001: 5D* -7.167870144 Ry :5D 001: 5D -6.470271060 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461147469 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.032325 0.000000 31012566.109158 31028645.141484 :RTO002: 2 5.112797 0.000000 122.800689 127.913486 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8023729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06096 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0002010 for atom 1 spin 1) 0.0001137 :BIG check (qbig,qrms,qtot) 0.670D-04 0.101D-03 0.114D-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 10.77480 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000356 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.213D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 2.3137 Expected 0.1763 Next 0.0776 All 1.9596 :INFO : Bounds 0.668D-01 0.200D+00 0.129D+01 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 2.132 RED 2.314 PRED 0.176 NEXT 0.078 :INFO : DMIXM and Projections 0.668D-01 0.776D-01 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.649D-04 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.714D-04 |PRATT|= 0.124D-03 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366080 ------- PuC.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9536983E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9536983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303369E-02 :DEN : DENSITY INTEGRALS = -21907.090565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92288 -3.92288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32307 -3.92288 -1.40019 v5,v5c,v5x -5.32307 -3.92288 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614346 -0.4068132 -0.4068132 -0.4068132 0.1246664 :EIG00006: 0.7948854 0.7948854 0.7948854 0.8973275 0.9990730 :EIG00011: 0.9990730 0.9990730 1.0800952 1.0800952 1.0800952 :EIG00016: 1.2068373 1.2068373 1.2068373 1.2783920 1.2783920 :EIG00021: 1.3210603 1.8007796 2.9013546 2.9013546 2.9013546 :EIG00026: 2.9407898 2.9407898 2.9407898 3.2229799 3.2229799 :EIG00031: 3.3705612 3.5341905 3.5341905 3.5341905 3.8636932 :EIG00036: 3.8636932 3.8636932 3.9615819 3.9615819 4.4528198 :EIG00041: 4.4528198 4.4528198 4.4943207 4.4943207 4.4943207 :EIG00046: 4.7136069 4.7136069 4.7136069 4.7246489 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614346 -2.4614346 -0.8512881 -0.8512881 -0.2115338 -0.2115338 -0.2115338 -0.2115338 0.1246664 0.1246664 0.7884025 0.7884025 0.7884025 0.7884025 0.8008435 0.8008435 0.8833961 0.8833961 0.9999324 0.9999324 1.0038653 1.0038653 1.0038653 1.0038653 1.0673285 1.0673285 1.0673285 1.0673285 1.0979224 1.0979224 1.2067662 1.2067662 1.2067662 1.2067662 1.2209797 1.2209797 1.2808584 1.2808584 1.2808584 1.2808584 1.3210603 1.3210603 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558174 0.822224 1.00000000 :BAN00013: 13 0.719580 0.839682 1.00000000 :BAN00014: 14 0.719580 0.839682 1.00000000 :BAN00015: 15 0.728360 0.897600 1.00000000 :BAN00016: 16 0.728360 0.897600 1.00000000 :BAN00017: 17 0.844616 0.915705 1.00000000 :BAN00018: 18 0.844616 0.915705 1.00000000 :BAN00019: 19 0.906995 0.999932 0.79911591 :BAN00020: 20 0.906995 0.999932 0.79911591 :BAN00021: 21 0.917731 1.003865 0.20088409 :BAN00022: 22 0.917731 1.003865 0.20088409 :BAN00023: 23 0.983245 1.003865 0.00000000 :BAN00024: 24 0.983245 1.003865 0.00000000 :BAN00025: 25 0.991923 1.067328 0.00000000 :BAN00026: 26 0.991923 1.067328 0.00000000 :BAN00027: 27 0.997706 1.092387 0.00000000 Energy to separate low and high energystates: 0.50817 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8008 4.4961 0.0000 0.0000 0.0000 0.4420 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7126 0.7746 4.4636 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6235 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7699 2.4904 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062190 :SUM : SUM OF EIGENVALUES = 2.331190331 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585971933 Ry :2S 001: 2S -1688.140476657 Ry :2PP001: 2P* -1628.460422848 Ry :2P 001: 2P -1315.147369266 Ry :3S 001: 3S -428.248583282 Ry :3PP001: 3P* -401.213329961 Ry :3P 001: 3P -328.609121974 Ry :3DD001: 3D* -286.335547865 Ry :3D 001: 3D -271.792152792 Ry :4S 001: 4S -109.646844766 Ry :4PP001: 4P* -97.411715713 Ry :4P 001: 4P -78.267254184 Ry :4DD001: 4D* -58.948102395 Ry :4D 001: 4D -55.454179498 Ry :5S 001: 5S -23.712032062 Ry :5PP001: 5P* -18.884571561 Ry :5P 001: 5P -14.214713317 Ry :4FF001: 4F* -30.031407540 Ry :4F 001: 4F -29.103629359 Ry :5DD001: 5D* -7.167872779 Ry :5D 001: 5D -6.470273703 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461140915 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.037079 0.000000 31012566.101201 31028645.138279 :RTO002: 2 5.112809 0.000000 122.800686 127.913495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06068 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8020983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000713 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000713 for atom 1 spin 1) 0.0000433 :BIG check (qbig,qrms,qtot) 0.238D-04 0.365D-04 0.433D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.77476 DISTAN 0.0000065 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000143 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.215D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.2928 Expected 0.0776 Next 0.2572 All 0.3447 :INFO : Bounds 0.134D+00 0.200D+00 0.389D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 2.154 RED 0.293 PRED 0.078 NEXT 0.257 :INFO : DMIXM and Projections 0.134D+00 0.257D+00 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.135D-04 ANGLE= 132.4 DEGREES :DIRB : |BROYD|= 0.615D-04 |PRATT|= 0.855D-04 ANGLE= 103.4 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366597 ------- PuC.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: PuC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.38249 9.38249 9.38249 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 206.48804 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 Pu VCOUL-ZERO = 0.57775E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537254E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9537254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1303392E-02 :DEN : DENSITY INTEGRALS = -21907.090678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.92288 -3.92288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.32307 -3.92288 -1.40019 v5,v5c,v5x -5.32307 -3.92288 -1.40019 :VZERY:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 :VZERX:v0,v0c,v0x -0.88957 0.00000 -0.88957 v5,v5c,v5x -0.88957 0.00000 -0.88957 ------- PuC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pu :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)= -2.4980 E(BOTTOM)= -2.796 E(TOP)= -2.200 LOCAL ORBITAL :E1_0001: E( 1)= -0.4140 E(BOTTOM)= -1.136 E(TOP)= 0.308 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6850 E(BOTTOM)= 0.685 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6450 E(BOTTOM)= 0.645 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)= -0.4540 E(BOTTOM)= -0.454 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 284LOs: 25 RKM= 8.80 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.4614323 -0.4068115 -0.4068115 -0.4068115 0.1246660 :EIG00006: 0.7948862 0.7948862 0.7948862 0.8973295 0.9990755 :EIG00011: 0.9990755 0.9990755 1.0800959 1.0800959 1.0800959 :EIG00016: 1.2068382 1.2068382 1.2068382 1.2783927 1.2783927 :EIG00021: 1.3210601 1.8007804 2.9013552 2.9013552 2.9013552 :EIG00026: 2.9407902 2.9407902 2.9407902 3.2229806 3.2229806 :EIG00031: 3.3705615 3.5341907 3.5341907 3.5341907 3.8636938 :EIG00036: 3.8636938 3.8636938 3.9615822 3.9615822 4.4528204 :EIG00041: 4.4528204 4.4528204 4.4943212 4.4943212 4.4943212 :EIG00046: 4.7136072 4.7136072 4.7136072 4.7246492 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- PuC.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614323 -2.4614323 -0.8512862 -0.8512862 -0.2115322 -0.2115322 -0.2115322 -0.2115322 0.1246660 0.1246660 0.7884035 0.7884035 0.7884035 0.7884035 0.8008441 0.8008441 0.8833982 0.8833982 0.9999348 0.9999348 1.0038677 1.0038677 1.0038677 1.0038677 1.0673291 1.0673291 1.0673291 1.0673291 1.0979230 1.0979230 1.2067671 1.2067671 1.2067671 1.2067671 1.2209808 1.2209808 1.2808591 1.2808591 1.2808591 1.2808591 1.3210601 1.3210601 ******************************************************** ------- PuC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.558174 0.822225 1.00000000 :BAN00013: 13 0.719580 0.839682 1.00000000 :BAN00014: 14 0.719580 0.839682 1.00000000 :BAN00015: 15 0.728359 0.897602 1.00000000 :BAN00016: 16 0.728359 0.897602 1.00000000 :BAN00017: 17 0.844616 0.915707 1.00000000 :BAN00018: 18 0.844616 0.915707 1.00000000 :BAN00019: 19 0.906997 0.999935 0.79911404 :BAN00020: 20 0.906997 0.999935 0.79911404 :BAN00021: 21 0.917733 1.003868 0.20088596 :BAN00022: 22 0.917733 1.003868 0.20088596 :BAN00023: 23 0.983247 1.003868 0.00000000 :BAN00024: 24 0.983247 1.003868 0.00000000 :BAN00025: 25 0.991925 1.067329 0.00000000 :BAN00026: 26 0.991925 1.067329 0.00000000 :BAN00027: 27 0.997708 1.092388 0.00000000 Energy to separate low and high energystates: 0.50817 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.42215 :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 = 20.000 :FER : F E R M I - ENERGY = 0.90038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.803774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0766 5.4214 0.8007 4.4964 0.0000 0.0000 0.0000 0.4419 0.3804 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: 1.9883 -2.4057 5.1797 -0.4806 0.0882 0.2414 0.0325 0.2772 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0883 0.6969 0.2417 0.7837 0.7125 0.7746 4.4639 0.9132 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.277188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5241 2.6234 0.0953 0.0251 0.0000 0.0000 0.0000 0.0663 0.0539 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: 1.4659 0.2162 0.1331 -0.2564 0.0334 -0.3876 0.0101 -0.4636 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0582 0.7700 2.4903 0.7603 0.0619 0.8591 0.0150 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.062308 :SUM : SUM OF EIGENVALUES = 2.331416264 ---------- Eorb.dat -------------- :EORB 0.0 ------- PuC.scfc -------- 1.ATOM Pu 21 CORE STATES :1S 001: 1S -8970.585974723 Ry :2S 001: 2S -1688.140478477 Ry :2PP001: 2P* -1628.460424907 Ry :2P 001: 2P -1315.147371087 Ry :3S 001: 3S -428.248583433 Ry :3PP001: 3P* -401.213330262 Ry :3P 001: 3P -328.609121978 Ry :3DD001: 3D* -286.335548203 Ry :3D 001: 3D -271.792153036 Ry :4S 001: 4S -109.646842981 Ry :4PP001: 4P* -97.411713960 Ry :4P 001: 4P -78.267252149 Ry :4DD001: 4D* -58.948100416 Ry :4D 001: 4D -55.454177441 Ry :5S 001: 5S -23.712029001 Ry :5PP001: 5P* -18.884568496 Ry :5P 001: 5P -14.214710233 Ry :4FF001: 4F* -30.031405575 Ry :4F 001: 4F -29.103627354 Ry :5DD001: 5D* -7.167869748 Ry :5D 001: 5D -6.470270689 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.461143104 Ry ------- PuC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 16079.018294 0.000000 31012566.113854 31028645.132147 :RTO002: 2 5.112770 0.000000 122.800686 127.913456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9813253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.8022824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2771874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.06080 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9206161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0001315 for atom 1 spin 1) 0.0001018 :BIG check (qbig,qrms,qtot) 0.438D-04 0.750D-04 0.102D-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 10.77481 DISTAN 0.0000324 :CHARG: CLM CHARGE TOTAL 13.48306 DISTAN 0.0000269 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.220D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 3.7526 Expected 0.2572 Next 0.1295 All 2.0205 :INFO : Bounds 0.668D-01 0.200D+00 0.772D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 2.201 RED 3.753 PRED 0.257 NEXT 0.129 :INFO : DMIXM and Projections 0.668D-01 0.129D+00 :DIRP : |BROYD|= 0.584D-05 |PRATT|= 0.343D-04 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.255D-04 |PRATT|= 0.864D-04 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9206157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.8021067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2772776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 100.00000 100.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59444.366395