------- NpC.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59369E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94097E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1024276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1024276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169715E-02 :DEN : DENSITY INTEGRALS = -21342.005704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.06544 -4.06544 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.45610 -4.06544 -1.39066 v5,v5c,v5x -5.45610 -4.06544 -1.39066 :VZERY:v0,v0c,v0x -0.89547 0.00000 -0.89547 v5,v5c,v5x -0.89547 0.00000 -0.89547 :VZERX:v0,v0c,v0x -0.89547 0.00000 -0.89547 v5,v5c,v5x -0.89547 0.00000 -0.89547 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3930 E(BOTTOM)= -2.704 E(TOP)= -2.082 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.110 E(TOP)= 0.342 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)= 0.6450 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)= -0.4160 E(BOTTOM)= -0.416 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3566497 -0.3793380 -0.3793380 -0.3793380 0.1564981 :EIG00006: 0.8075601 0.8075601 0.8075601 0.9120681 1.0150466 :EIG00011: 1.0150466 1.0150466 1.0855822 1.0855822 1.0855822 :EIG00016: 1.2277148 1.2277148 1.2277148 1.2762933 1.2762933 :EIG00021: 1.3338824 1.8223323 2.8941955 2.8941955 2.8941955 :EIG00026: 2.9418488 2.9418488 2.9418488 3.1979753 3.1979753 :EIG00031: 3.3625250 3.5350929 3.5350929 3.5350929 3.8489961 :EIG00036: 3.8489961 3.8489961 3.9415981 3.9415981 4.3863081 :EIG00041: 4.3863081 4.3863081 4.4636957 4.4636957 4.4636957 :EIG00046: 4.6601136 4.6601136 4.6601136 4.6896240 4.9904293 :EIG00051: 4.9904293 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3566497 -2.3566497 -0.8037846 -0.8037846 -0.1922647 -0.1922647 -0.1922647 -0.1922647 0.1564981 0.1564981 0.8021367 0.8021367 0.8021367 0.8021367 0.8128673 0.8128673 0.9006845 0.9006845 1.0145879 1.0145879 1.0196408 1.0196408 1.0196408 1.0196408 1.0728048 1.0728048 1.0728048 1.0728048 1.1033350 1.1033350 1.2275628 1.2275628 1.2275628 1.2275628 1.2395405 1.2395405 1.2788640 1.2788640 1.2788640 1.2788640 1.3338824 1.3338824 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.156498 0.431267 1.00000000 :BAN00011: 11 0.584877 0.834199 1.00000000 :BAN00012: 12 0.584877 0.834199 1.00000000 :BAN00013: 13 0.735253 0.857767 1.00000000 :BAN00014: 14 0.735253 0.857767 1.00000000 :BAN00015: 15 0.744245 0.912465 1.00000000 :BAN00016: 16 0.744245 0.912465 1.00000000 :BAN00017: 17 0.860900 0.931615 0.99782363 :BAN00018: 18 0.860900 0.931615 0.99782363 :BAN00019: 19 0.925170 1.014588 0.50217637 :BAN00020: 20 0.925170 1.014588 0.50217637 :BAN00021: 21 0.935072 1.019641 0.00000000 :BAN00022: 22 0.935072 1.019641 0.00000000 :BAN00023: 23 0.994455 1.019641 0.00000000 :BAN00024: 24 0.994455 1.019641 0.00000000 :BAN00025: 25 1.002727 1.072805 0.00000000 Energy to separate low and high energystates: 0.53488 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43147 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.707451 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0712 5.4226 0.8449 3.3598 0.0000 0.0000 0.0000 0.4560 0.4131 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: 1.9842 -2.3021 5.1712 -0.4512 0.0911 0.2648 0.0338 0.2956 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: 0.0870 0.7249 0.2514 0.8015 0.7537 0.7921 3.3261 0.9228 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.334358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5303 2.6758 0.0946 0.0245 0.0000 0.0000 0.0000 0.0653 0.0541 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: 1.4693 0.2382 0.1363 -0.2276 0.0345 -0.3707 0.0106 -0.4454 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: 0.0610 0.7816 2.5395 0.7801 0.0601 0.8653 0.0139 0.8580 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.008775 :SUM : SUM OF EIGENVALUES = 1.485754742 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.895112467 Ry :2S 001: 2S -1637.644219012 Ry :2PP001: 2P* -1579.266016787 Ry :2P 001: 2P -1282.327430042 Ry :3S 001: 3S -414.010920174 Ry :3PP001: 3P* -387.559720223 Ry :3P 001: 3P -318.945343263 Ry :3DD001: 3D* -277.388001477 Ry :3D 001: 3D -263.556765535 Ry :4S 001: 4S -105.327620439 Ry :4PP001: 4P* -93.393477977 Ry :4P 001: 4P -75.397330903 Ry :4DD001: 4D* -56.491084021 Ry :4D 001: 4D -53.194401047 Ry :5S 001: 5S -22.650292317 Ry :5PP001: 5P* -17.979193735 Ry :5P 001: 5P -13.644452422 Ry :4FF001: 4F* -28.329878341 Ry :4F 001: 4F -27.462452542 Ry :5DD001: 5D* -6.817573166 Ry :5D 001: 5D -6.170219421 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.436918262 Ry :WARNING: K-list has changed ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4014.109113 0.000000 7923713.609212 7927727.718325 :RTO002: 2 5.080892 0.000000 122.801843 127.882735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9669460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7056087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3343577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00691 0.99993 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0711642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6135382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3152976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1105653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0235217 :DIS : CHARGE DISTANCE ( 0.1105653 for atom 1 spin 1) 0.0670435 :BIG check (qbig,qrms,qtot) 0.369D-01 0.565D-01 0.670D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.17271 DISTAN 0.0113459 :CHARG: CLM CHARGE TOTAL 16.13975 DISTAN 0.0253646 :REDuction and DMIX in Broyd: 0.9745 0.1949 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0683860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6158399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3157741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.099000 ------- NpC.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59349E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94076E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1019844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1019844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1161444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1161444E-02 :DEN : DENSITY INTEGRALS = -21342.326735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.06330 -4.06330 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.45420 -4.06330 -1.39091 v5,v5c,v5x -5.45420 -4.06330 -1.39091 :VZERY:v0,v0c,v0x -0.89533 0.00000 -0.89533 v5,v5c,v5x -0.89533 0.00000 -0.89533 :VZERX:v0,v0c,v0x -0.89533 0.00000 -0.89533 v5,v5c,v5x -0.89533 0.00000 -0.89533 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3915 E(BOTTOM)= -2.703 E(TOP)= -2.080 LOCAL ORBITAL :E1_0001: E( 1)= -0.3830 E(BOTTOM)= -1.110 E(TOP)= 0.344 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)= 0.6450 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)= -0.4160 E(BOTTOM)= -0.416 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3551804 -0.3783355 -0.3783355 -0.3783355 0.1564345 :EIG00006: 0.8083433 0.8083433 0.8083433 0.9133969 1.0169079 :EIG00011: 1.0169079 1.0169079 1.0856926 1.0856926 1.0856926 :EIG00016: 1.2288103 1.2288103 1.2288103 1.2766422 1.2766422 :EIG00021: 1.3337655 1.8226275 2.8944543 2.8944543 2.8944543 :EIG00026: 2.9419488 2.9419488 2.9419488 3.1980896 3.1980896 :EIG00031: 3.3625594 3.5354128 3.5354128 3.5354128 3.8492754 :EIG00036: 3.8492754 3.8492754 3.9419597 3.9419597 4.3864663 :EIG00041: 4.3864663 4.3864663 4.4638188 4.4638188 4.4638188 :EIG00046: 4.6600645 4.6600645 4.6600645 4.6898417 4.9901811 :EIG00051: 4.9901811 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3551804 -2.3551804 -0.8026102 -0.8026102 -0.1913469 -0.1913469 -0.1913469 -0.1913469 0.1564345 0.1564345 0.8030258 0.8030258 0.8030258 0.8030258 0.8135243 0.8135243 0.9020955 0.9020955 1.0163739 1.0163739 1.0214390 1.0214390 1.0214390 1.0214390 1.0729313 1.0729313 1.0729313 1.0729313 1.1034315 1.1034315 1.2286328 1.2286328 1.2286328 1.2286328 1.2407233 1.2407233 1.2792050 1.2792050 1.2792050 1.2792050 1.3337655 1.3337655 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.156435 0.431435 1.00000000 :BAN00011: 11 0.584814 0.834169 1.00000000 :BAN00012: 12 0.584814 0.834169 1.00000000 :BAN00013: 13 0.735256 0.858034 1.00000000 :BAN00014: 14 0.735256 0.858034 1.00000000 :BAN00015: 15 0.744238 0.913712 1.00000000 :BAN00016: 16 0.744238 0.913712 1.00000000 :BAN00017: 17 0.861267 0.933353 0.99669596 :BAN00018: 18 0.861267 0.933353 0.99669596 :BAN00019: 19 0.926808 1.016374 0.50330404 :BAN00020: 20 0.926808 1.016374 0.50330404 :BAN00021: 21 0.936779 1.021439 0.00000000 :BAN00022: 22 0.936779 1.021439 0.00000000 :BAN00023: 23 0.996147 1.021439 0.00000000 :BAN00024: 24 0.996147 1.021439 0.00000000 :BAN00025: 25 1.004416 1.072931 0.00000000 Energy to separate low and high energystates: 0.53481 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43314 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.702721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.4202 0.8416 3.3612 0.0000 0.0000 0.0000 0.4550 0.4106 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: 1.9841 -2.3006 5.1702 -0.4503 0.0911 0.2648 0.0337 0.2955 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: 0.0868 0.7209 0.2500 0.8032 0.7504 0.7933 3.3275 0.9240 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.326062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5304 2.6676 0.0945 0.0245 0.0000 0.0000 0.0000 0.0653 0.0541 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: 1.4694 0.2382 0.1366 -0.2269 0.0346 -0.3699 0.0106 -0.4446 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 0.7847 2.5310 0.7805 0.0599 0.8668 0.0138 0.8601 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.990845 :SUM : SUM OF EIGENVALUES = 1.484752827 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.890490153 Ry :2S 001: 2S -1637.639617004 Ry :2PP001: 2P* -1579.261408686 Ry :2P 001: 2P -1282.322828148 Ry :3S 001: 3S -414.006444166 Ry :3PP001: 3P* -387.555227791 Ry :3P 001: 3P -318.940891540 Ry :3DD001: 3D* -277.383503402 Ry :3D 001: 3D -263.552277861 Ry :4S 001: 4S -105.323586121 Ry :4PP001: 4P* -93.389438918 Ry :4P 001: 4P -75.393378871 Ry :4DD001: 4D* -56.487120958 Ry :4D 001: 4D -53.190462800 Ry :5S 001: 5S -22.646985992 Ry :5PP001: 5P* -17.975947832 Ry :5P 001: 5P -13.641392916 Ry :4FF001: 4F* -28.325899289 Ry :4F 001: 4F -27.458486356 Ry :5DD001: 5D* -6.814730117 Ry :5D 001: 5D -6.167444624 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.437059573 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4012.607952 0.000000 7923712.535425 7927725.143377 :RTO002: 2 5.081053 0.000000 122.801940 127.882993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9620413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7008761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3260623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.98898 1.00011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0683860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6158399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3157741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1057867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0186928 :DIS : CHARGE DISTANCE ( 0.1057867 for atom 1 spin 1) 0.0622398 :BIG check (qbig,qrms,qtot) 0.353D-01 0.537D-01 0.622D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.17053 DISTAN 0.0102324 :CHARG: CLM CHARGE TOTAL 16.13976 DISTAN 0.0241978 :REDuction and DMIX in Broyd: 0.9830 0.1966 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9283 Expected 1.0000 Next 0.8989 All 0.9504 :INFO : Bounds 0.263D-01 0.200D+00 0.111D+00 0.263D-01 :DIRM : MEMORY 1/8 RESCALE 3.740 RED 0.928 PRED 1.000 NEXT 0.899 :INFO : DMIXM and Projections 0.263D-01 0.899D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.731D-02 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.140D+00 |PRATT|= 0.291D-01 ANGLE= 0.2 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0563538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6266106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3170356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.114177 ------- NpC.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59303E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94010E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9977252E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9977252E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1128869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1128869E-02 :DEN : DENSITY INTEGRALS = -21343.889562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.05538 -4.05538 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.44785 -4.05538 -1.39247 v5,v5c,v5x -5.44785 -4.05538 -1.39247 :VZERY:v0,v0c,v0x -0.89484 0.00000 -0.89484 v5,v5c,v5x -0.89484 0.00000 -0.89484 :VZERX:v0,v0c,v0x -0.89484 0.00000 -0.89484 v5,v5c,v5x -0.89484 0.00000 -0.89484 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3840 E(BOTTOM)= -2.696 E(TOP)= -2.072 LOCAL ORBITAL :E1_0001: E( 1)= -0.3780 E(BOTTOM)= -1.106 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4160 E(BOTTOM)= -0.416 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3477186 -0.3731113 -0.3731113 -0.3731113 0.1563074 :EIG00006: 0.8122971 0.8122971 0.8122971 0.9201459 1.0262120 :EIG00011: 1.0262120 1.0262120 1.0866321 1.0866321 1.0866321 :EIG00016: 1.2342896 1.2342896 1.2342896 1.2786977 1.2786977 :EIG00021: 1.3334689 1.8243048 2.8959455 2.8959455 2.8959455 :EIG00026: 2.9425826 2.9425826 2.9425826 3.1989829 3.1989829 :EIG00031: 3.3631135 3.5370876 3.5370876 3.5370876 3.8502446 :EIG00036: 3.8502446 3.8502446 3.9437283 3.9437283 4.3876331 :EIG00041: 4.3876331 4.3876331 4.4645841 4.4645841 4.4645841 :EIG00046: 4.6602122 4.6602122 4.6602122 4.6912052 4.9894250 :EIG00051: 4.9894250 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3477186 -2.3477186 -0.7965593 -0.7965593 -0.1865308 -0.1865308 -0.1865308 -0.1865308 0.1563074 0.1563074 0.8074929 0.8074929 0.8074929 0.8074929 0.8168611 0.8168611 0.9092208 0.9092208 1.0253284 1.0253284 1.0304336 1.0304336 1.0304336 1.0304336 1.0739435 1.0739435 1.0739435 1.0739435 1.1043069 1.1043069 1.2339870 1.2339870 1.2339870 1.2339870 1.2466501 1.2466501 1.2812237 1.2812237 1.2812237 1.2812237 1.3334689 1.3334689 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.156307 0.432368 1.00000000 :BAN00011: 11 0.584809 0.834448 1.00000000 :BAN00012: 12 0.584809 0.834448 1.00000000 :BAN00013: 13 0.735484 0.859458 1.00000000 :BAN00014: 14 0.735484 0.859458 1.00000000 :BAN00015: 15 0.744412 0.919689 1.00000000 :BAN00016: 16 0.744412 0.919689 1.00000000 :BAN00017: 17 0.863334 0.942047 0.99220320 :BAN00018: 18 0.863334 0.942047 0.99220320 :BAN00019: 19 0.935013 1.025328 0.50779680 :BAN00020: 20 0.935013 1.025328 0.50779680 :BAN00021: 21 0.945347 1.030434 0.00000000 :BAN00022: 22 0.945347 1.030434 0.00000000 :BAN00023: 23 1.004650 1.030434 0.00000000 :BAN00024: 24 1.004650 1.030434 0.00000000 :BAN00025: 25 1.012741 1.075937 0.00000000 Energy to separate low and high energystates: 0.53481 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44147 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.666267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0705 5.4151 0.8331 3.3387 0.0000 0.0000 0.0000 0.4515 0.4049 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: 1.9838 -2.2932 5.1650 -0.4455 0.0909 0.2648 0.0332 0.2956 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: 0.0867 0.7249 0.2501 0.8046 0.7422 0.7949 3.3055 0.9296 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.326278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5312 2.6671 0.0943 0.0245 0.0000 0.0000 0.0000 0.0655 0.0537 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: 1.4704 0.2380 0.1379 -0.2232 0.0348 -0.3654 0.0106 -0.4404 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 0.7844 2.5293 0.7818 0.0596 0.8710 0.0138 0.8644 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.950885 :SUM : SUM OF EIGENVALUES = 1.562114206 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.868311649 Ry :2S 001: 2S -1637.617487231 Ry :2PP001: 2P* -1579.239261704 Ry :2P 001: 2P -1282.300699279 Ry :3S 001: 3S -413.984837191 Ry :3PP001: 3P* -387.533549046 Ry :3P 001: 3P -318.919394668 Ry :3DD001: 3D* -277.361799590 Ry :3D 001: 3D -263.530619597 Ry :4S 001: 4S -105.304003639 Ry :4PP001: 4P* -93.369835055 Ry :4P 001: 4P -75.374175800 Ry :4DD001: 4D* -56.467867239 Ry :4D 001: 4D -53.171323276 Ry :5S 001: 5S -22.630777123 Ry :5PP001: 5P* -17.960022558 Ry :5P 001: 5P -13.626354204 Ry :4FF001: 4F* -28.306568098 Ry :4F 001: 4F -27.439214503 Ry :5DD001: 5D* -6.800712795 Ry :5D 001: 5D -6.153751447 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.438216792 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4007.477772 0.000000 7923707.600580 7927715.078352 :RTO002: 2 5.085334 0.000000 122.802778 127.888112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9583196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6644088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3262778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.94901 1.00052 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0563538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6266106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3170356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0678988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0163955 :DIS : CHARGE DISTANCE ( 0.0678988 for atom 1 spin 1) 0.0421471 :BIG check (qbig,qrms,qtot) 0.226D-01 0.349D-01 0.421D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.16773 DISTAN 0.0110885 :CHARG: CLM CHARGE TOTAL 16.13979 DISTAN 0.0165150 :REDuction and DMIX in Broyd: 1.0192 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.9056 Expected 0.8989 Next 0.7122 All 0.7100 :INFO : Bounds 0.370D-01 0.200D+00 0.140D+00 0.370D-01 :DIRM : MEMORY 2/8 RESCALE 3.442 RED 0.906 PRED 0.899 NEXT 0.712 :INFO : DMIXM and Projections 0.370D-01 0.712D+00 :DIRP : |BROYD|= 0.435D-01 |PRATT|= 0.103D-01 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.160D+00 |PRATT|= 0.289D-01 ANGLE= 10.2 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0440098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6369634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3190268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.111357 ------- NpC.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59309E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94027E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9697131E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9697131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1104654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1104654E-02 :DEN : DENSITY INTEGRALS = -21345.550134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.04964 -4.04964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.44464 -4.04964 -1.39500 v5,v5c,v5x -5.44464 -4.04964 -1.39500 :VZERY:v0,v0c,v0x -0.89449 0.00000 -0.89449 v5,v5c,v5x -0.89449 0.00000 -0.89449 :VZERX:v0,v0c,v0x -0.89449 0.00000 -0.89449 v5,v5c,v5x -0.89449 0.00000 -0.89449 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3755 E(BOTTOM)= -2.689 E(TOP)= -2.062 LOCAL ORBITAL :E1_0001: E( 1)= -0.3710 E(BOTTOM)= -1.100 E(TOP)= 0.358 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7050 E(BOTTOM)= 0.705 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6550 E(BOTTOM)= 0.655 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)= -0.4160 E(BOTTOM)= -0.416 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3394163 -0.3671361 -0.3671361 -0.3671361 0.1570163 :EIG00006: 0.8170354 0.8170354 0.8170354 0.9275450 1.0363891 :EIG00011: 1.0363891 1.0363891 1.0881396 1.0881396 1.0881396 :EIG00016: 1.2408840 1.2408840 1.2408840 1.2814806 1.2814806 :EIG00021: 1.3338756 1.8264202 2.8981163 2.8981163 2.8981163 :EIG00026: 2.9436857 2.9436857 2.9436857 3.2005250 3.2005250 :EIG00031: 3.3643471 3.5396209 3.5396209 3.5396209 3.8512412 :EIG00036: 3.8512412 3.8512412 3.9464453 3.9464453 4.3894787 :EIG00041: 4.3894787 4.3894787 4.4660133 4.4660133 4.4660133 :EIG00046: 4.6610169 4.6610169 4.6610169 4.6933247 4.9891889 :EIG00051: 4.9891889 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3394163 -2.3394163 -0.7897298 -0.7897298 -0.1809761 -0.1809761 -0.1809761 -0.1809761 0.1570163 0.1570163 0.8127325 0.8127325 0.8127325 0.8127325 0.8209925 0.8209925 0.9169991 0.9169991 1.0351484 1.0351484 1.0403073 1.0403073 1.0403073 1.0403073 1.0755270 1.0755270 1.0755270 1.0755270 1.1057494 1.1057494 1.2404556 1.2404556 1.2404556 1.2404556 1.2536936 1.2536936 1.2839673 1.2839673 1.2839673 1.2839673 1.3338756 1.3338756 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.157016 0.434202 1.00000000 :BAN00011: 11 0.585503 0.835271 1.00000000 :BAN00012: 12 0.585503 0.835271 1.00000000 :BAN00013: 13 0.736524 0.861484 1.00000000 :BAN00014: 14 0.736524 0.861484 1.00000000 :BAN00015: 15 0.745406 0.925003 1.00000000 :BAN00016: 16 0.745406 0.925003 1.00000000 :BAN00017: 17 0.865819 0.951570 0.98934951 :BAN00018: 18 0.865819 0.951570 0.98934951 :BAN00019: 19 0.943983 1.035148 0.51065049 :BAN00020: 20 0.943983 1.035148 0.51065049 :BAN00021: 21 0.955079 1.040307 0.00000000 :BAN00022: 22 0.955079 1.040307 0.00000000 :BAN00023: 23 1.013783 1.040307 0.00000000 :BAN00024: 24 1.013783 1.040307 0.00000000 :BAN00025: 25 1.021928 1.080396 0.00000000 Energy to separate low and high energystates: 0.53550 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.45061 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.599613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0700 5.4084 0.8250 3.2873 0.0000 0.0000 0.0000 0.4488 0.3990 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: 1.9835 -2.2849 5.1597 -0.4399 0.0908 0.2656 0.0327 0.2967 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: 0.0865 0.7274 0.2487 0.8058 0.7342 0.7971 3.2546 0.9365 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.322021 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5321 2.6624 0.0939 0.0244 0.0000 0.0000 0.0000 0.0656 0.0532 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: 1.4711 0.2387 0.1392 -0.2188 0.0349 -0.3603 0.0107 -0.4355 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: 0.0610 0.7861 2.5233 0.7835 0.0590 0.8764 0.0138 0.8693 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.874118 :SUM : SUM OF EIGENVALUES = 1.597741943 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.845501602 Ry :2S 001: 2S -1637.594606572 Ry :2PP001: 2P* -1579.216393292 Ry :2P 001: 2P -1282.277820382 Ry :3S 001: 3S -413.962293217 Ry :3PP001: 3P* -387.510948026 Ry :3P 001: 3P -318.896949347 Ry :3DD001: 3D* -277.339177836 Ry :3D 001: 3D -263.508034273 Ry :4S 001: 4S -105.283336646 Ry :4PP001: 4P* -93.349149258 Ry :4P 001: 4P -75.353867999 Ry :4DD001: 4D* -56.447511204 Ry :4D 001: 4D -53.151076214 Ry :5S 001: 5S -22.613370996 Ry :5PP001: 5P* -17.942905521 Ry :5P 001: 5P -13.610140484 Ry :4FF001: 4F* -28.286131132 Ry :4F 001: 4F -27.418833796 Ry :5DD001: 5D* -6.785557739 Ry :5D 001: 5D -6.138932242 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.438321514 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4002.011158 0.000000 7923702.945711 7927704.956869 :RTO002: 2 5.089124 0.000000 122.803642 127.892766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9524647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5977410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3220206 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.87223 1.00129 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0440098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6369634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3190268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0367429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0118261 :DIS : CHARGE DISTANCE ( 0.0367429 for atom 1 spin 1) 0.0242845 :BIG check (qbig,qrms,qtot) 0.122D-01 0.193D-01 0.243D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.17590 DISTAN 0.0220708 :CHARG: CLM CHARGE TOTAL 16.13975 DISTAN 0.0099488 :REDuction and DMIX in Broyd: 1.0526 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.4705 Expected 0.7122 Next 0.8304 All 0.7942 :INFO : Bounds 0.466D-01 0.200D+00 0.120D+00 0.466D-01 :DIRM : MEMORY 3/8 RESCALE 2.570 RED 1.470 PRED 0.712 NEXT 0.830 :INFO : DMIXM and Projections 0.466D-01 0.830D+00 :DIRP : |BROYD|= 0.226D-01 |PRATT|= 0.192D-01 ANGLE= 126.4 DEGREES :DIRB : |BROYD|= 0.106D+00 |PRATT|= 0.281D-01 ANGLE= 85.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0328584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6477973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3193442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.165859 ------- NpC.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59189E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.93845E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9577084E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9577084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1102173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1102173E-02 :DEN : DENSITY INTEGRALS = -21346.833879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03893 -4.03893 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.43404 -4.03893 -1.39511 v5,v5c,v5x -5.43404 -4.03893 -1.39511 :VZERY:v0,v0c,v0x -0.89378 0.00000 -0.89378 v5,v5c,v5x -0.89378 0.00000 -0.89378 :VZERX:v0,v0c,v0x -0.89378 0.00000 -0.89378 v5,v5c,v5x -0.89378 0.00000 -0.89378 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3700 E(BOTTOM)= -2.684 E(TOP)= -2.056 LOCAL ORBITAL :E1_0001: E( 1)= -0.3670 E(BOTTOM)= -1.098 E(TOP)= 0.364 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6550 E(BOTTOM)= 0.655 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)= -0.4180 E(BOTTOM)= -0.418 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3336913 -0.3633689 -0.3633689 -0.3633689 0.1557397 :EIG00006: 0.8192080 0.8192080 0.8192080 0.9326932 1.0436943 :EIG00011: 1.0436943 1.0436943 1.0881710 1.0881710 1.0881710 :EIG00016: 1.2446754 1.2446754 1.2446754 1.2823309 1.2823309 :EIG00021: 1.3326230 1.8271492 2.8986383 2.8986383 2.8986383 :EIG00026: 2.9432523 2.9432523 2.9432523 3.2004871 3.2004871 :EIG00031: 3.3639016 3.5397970 3.5397970 3.5397970 3.8509204 :EIG00036: 3.8509204 3.8509204 3.9470143 3.9470143 4.3895821 :EIG00041: 4.3895821 4.3895821 4.4660130 4.4660130 4.4660130 :EIG00046: 4.6602226 4.6602226 4.6602226 4.6935423 4.9877331 :EIG00051: 4.9877331 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3336913 -2.3336913 -0.7852314 -0.7852314 -0.1775730 -0.1775730 -0.1775729 -0.1775729 0.1557397 0.1557397 0.8153564 0.8153564 0.8153564 0.8153564 0.8226163 0.8226163 0.9224430 0.9224430 1.0421783 1.0421783 1.0473371 1.0473371 1.0473371 1.0473371 1.0756235 1.0756235 1.0756235 1.0756235 1.1057202 1.1057202 1.2441440 1.2441440 1.2441440 1.2441440 1.2578855 1.2578855 1.2847879 1.2847879 1.2847879 1.2847879 1.3326230 1.3326230 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.155740 0.433825 1.00000000 :BAN00011: 11 0.584509 0.835153 1.00000000 :BAN00012: 12 0.584509 0.835153 1.00000000 :BAN00013: 13 0.735585 0.861472 1.00000000 :BAN00014: 14 0.735585 0.861472 1.00000000 :BAN00015: 15 0.744410 0.926603 1.00000000 :BAN00016: 16 0.744410 0.926603 1.00000000 :BAN00017: 17 0.866598 0.958318 0.98804646 :BAN00018: 18 0.866598 0.958318 0.98804646 :BAN00019: 19 0.949701 1.042178 0.51195354 :BAN00020: 20 0.949701 1.042178 0.51195354 :BAN00021: 21 0.961743 1.047337 0.00000000 :BAN00022: 22 0.961743 1.047337 0.00000000 :BAN00023: 23 1.020080 1.047337 0.00000000 :BAN00024: 24 1.020080 1.047337 0.00000000 :BAN00025: 25 1.028366 1.082941 0.00000000 Energy to separate low and high energystates: 0.53451 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.45700 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.613329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0697 5.4067 0.8227 3.3052 0.0000 0.0000 0.0000 0.4472 0.3984 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: 1.9832 -2.2793 5.1550 -0.4365 0.0905 0.2643 0.0323 0.2954 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: 0.0865 0.7303 0.2518 0.8081 0.7322 0.7974 3.2729 0.9412 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.339272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5332 2.6777 0.0946 0.0246 0.0000 0.0000 0.0000 0.0661 0.0536 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: 1.4722 0.2373 0.1404 -0.2165 0.0351 -0.3572 0.0107 -0.4326 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: 0.0611 0.7869 2.5373 0.7837 0.0595 0.8800 0.0139 0.8734 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.915294 :SUM : SUM OF EIGENVALUES = 1.770643394 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.826586461 Ry :2S 001: 2S -1637.575831455 Ry :2PP001: 2P* -1579.197579378 Ry :2P 001: 2P -1282.259045396 Ry :3S 001: 3S -413.944124498 Ry :3PP001: 3P* -387.492705054 Ry :3P 001: 3P -318.878868430 Ry :3DD001: 3D* -277.320909191 Ry :3D 001: 3D -263.489812832 Ry :4S 001: 4S -105.267063250 Ry :4PP001: 4P* -93.332855036 Ry :4P 001: 4P -75.337943962 Ry :4DD001: 4D* -56.431538976 Ry :4D 001: 4D -53.135210263 Ry :5S 001: 5S -22.600148852 Ry :5PP001: 5P* -17.929927393 Ry :5P 001: 5P -13.597929521 Ry :4FF001: 4F* -28.270095395 Ry :4F 001: 4F -27.402852625 Ry :5DD001: 5D* -6.774221981 Ry :5D 001: 5D -6.127873974 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.440712934 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3997.675126 0.000000 7923698.386599 7927696.061724 :RTO002: 2 5.094917 0.000000 122.804264 127.899181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9626732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6114451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3392724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.91339 1.00088 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0328584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6477973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3193442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0290313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0195422 :DIS : CHARGE DISTANCE ( 0.0290313 for atom 1 spin 1) 0.0242868 :BIG check (qbig,qrms,qtot) 0.968D-02 0.175D-01 0.243D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.15676 DISTAN 0.0150483 :CHARG: CLM CHARGE TOTAL 16.13989 DISTAN 0.0096394 :REDuction and DMIX in Broyd: 1.0526 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8378 Expected 0.8304 Next 0.8969 All 0.8558 :INFO : Bounds 0.545D-01 0.200D+00 0.112D+00 0.545D-01 :DIRM : MEMORY 4/8 RESCALE 2.410 RED 0.838 PRED 0.830 NEXT 0.897 :INFO : DMIXM and Projections 0.545D-01 0.897D+00 :DIRP : |BROYD|= 0.184D-01 |PRATT|= 0.144D-01 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.758D-01 |PRATT|= 0.273D-01 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0238941 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6550803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3210256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.040910 ------- NpC.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59093E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.93734E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9472837E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9472837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1103141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1103141E-02 :DEN : DENSITY INTEGRALS = -21347.571202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03057 -4.03057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.42591 -4.03057 -1.39534 v5,v5c,v5x -5.42591 -4.03057 -1.39534 :VZERY:v0,v0c,v0x -0.89323 0.00000 -0.89323 v5,v5c,v5x -0.89323 0.00000 -0.89323 :VZERX:v0,v0c,v0x -0.89323 0.00000 -0.89323 v5,v5c,v5x -0.89323 0.00000 -0.89323 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3665 E(BOTTOM)= -2.681 E(TOP)= -2.052 LOCAL ORBITAL :E1_0001: E( 1)= -0.3640 E(BOTTOM)= -1.096 E(TOP)= 0.368 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6550 E(BOTTOM)= 0.655 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)= -0.4180 E(BOTTOM)= -0.418 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3301716 -0.3610963 -0.3610963 -0.3610963 0.1551637 :EIG00006: 0.8206611 0.8206611 0.8206611 0.9357129 1.0481636 :EIG00011: 1.0481636 1.0481636 1.0880175 1.0880175 1.0880175 :EIG00016: 1.2472921 1.2472921 1.2472921 1.2828109 1.2828109 :EIG00021: 1.3318949 1.8272886 2.8988813 2.8988813 2.8988813 :EIG00026: 2.9427950 2.9427950 2.9427950 3.2003301 3.2003301 :EIG00031: 3.3635297 3.5400443 3.5400443 3.5400443 3.8503496 :EIG00036: 3.8503496 3.8503496 3.9475180 3.9475180 4.3895639 :EIG00041: 4.3895639 4.3895639 4.4658625 4.4658625 4.4658625 :EIG00046: 4.6596390 4.6596390 4.6596390 4.6936817 4.9866103 :EIG00051: 4.9866103 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3301716 -2.3301716 -0.7824946 -0.7824946 -0.1755300 -0.1755300 -0.1755300 -0.1755300 0.1551637 0.1551637 0.8170650 0.8170650 0.8170650 0.8170650 0.8237576 0.8237576 0.9256484 0.9256484 1.0464715 1.0464715 1.0516505 1.0516505 1.0516505 1.0516505 1.0755123 1.0755123 1.0755123 1.0755123 1.1055289 1.1055289 1.2467002 1.2467002 1.2467002 1.2467002 1.2607311 1.2607311 1.2852475 1.2852475 1.2852475 1.2852475 1.3318949 1.3318949 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.155164 0.433895 1.00000000 :BAN00011: 11 0.583908 0.835656 1.00000000 :BAN00012: 12 0.583908 0.835656 1.00000000 :BAN00013: 13 0.735176 0.861506 1.00000000 :BAN00014: 14 0.735176 0.861506 1.00000000 :BAN00015: 15 0.743975 0.927395 1.00000000 :BAN00016: 16 0.743975 0.927395 1.00000000 :BAN00017: 17 0.866840 0.962443 0.98856020 :BAN00018: 18 0.866840 0.962443 0.98856020 :BAN00019: 19 0.952356 1.046471 0.51143980 :BAN00020: 20 0.952356 1.046471 0.51143980 :BAN00021: 21 0.965428 1.051650 0.00000000 :BAN00022: 22 0.965428 1.051650 0.00000000 :BAN00023: 23 1.023942 1.051650 0.00000000 :BAN00024: 24 1.023942 1.051650 0.00000000 :BAN00025: 25 1.032312 1.084428 0.00000000 Energy to separate low and high energystates: 0.53391 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.46094 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.546970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0694 5.4029 0.8181 3.2477 0.0000 0.0000 0.0000 0.4455 0.3952 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: 1.9830 -2.2758 5.1520 -0.4345 0.0905 0.2638 0.0320 0.2949 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: 0.0864 0.7308 0.2508 0.8085 0.7276 0.7971 3.2157 0.9443 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.324326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5335 2.6628 0.0944 0.0246 0.0000 0.0000 0.0000 0.0661 0.0533 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: 1.4725 0.2367 0.1411 -0.2151 0.0352 -0.3554 0.0107 -0.4309 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: 0.0610 0.7873 2.5217 0.7835 0.0592 0.8811 0.0139 0.8747 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.825487 :SUM : SUM OF EIGENVALUES = 1.667405381 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.816624799 Ry :2S 001: 2S -1637.565753623 Ry :2PP001: 2P* -1579.187528265 Ry :2P 001: 2P -1282.248968976 Ry :3S 001: 3S -413.934057121 Ry :3PP001: 3P* -387.482623452 Ry :3P 001: 3P -318.868835951 Ry :3DD001: 3D* -277.310821917 Ry :3D 001: 3D -263.479734827 Ry :4S 001: 4S -105.257713451 Ry :4PP001: 4P* -93.323498825 Ry :4P 001: 4P -75.328737299 Ry :4DD001: 4D* -56.422313969 Ry :4D 001: 4D -53.126028141 Ry :5S 001: 5S -22.592146176 Ry :5PP001: 5P* -17.922057390 Ry :5P 001: 5P -13.590471480 Ry :4FF001: 4F* -28.260830676 Ry :4F 001: 4F -27.393610368 Ry :5DD001: 5D* -6.767267637 Ry :5D 001: 5D -6.121079902 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.441136629 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.620517 0.000000 7923696.541086 7927691.161603 :RTO002: 2 5.095754 0.000000 122.804187 127.899941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9541720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5450785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3243255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.82358 1.00179 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0238941 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6550803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3210256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0757107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0099895 :DIS : CHARGE DISTANCE ( 0.0757107 for atom 1 spin 1) 0.0428501 :BIG check (qbig,qrms,qtot) 0.252D-01 0.382D-01 0.429D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.13971 DISTAN 0.0324160 :CHARG: CLM CHARGE TOTAL 16.13994 DISTAN 0.0163545 :REDuction and DMIX in Broyd: 1.0179 0.2000 :INFO : Dynamic rescale 0.225D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.9389 Expected 0.8969 Next 0.3391 All 1.8219 :INFO : Bounds 0.299D-01 0.200D+00 0.295D+00 0.299D-01 :DIRM : MEMORY 5/8 RESCALE 2.252 RED 1.939 PRED 0.897 NEXT 0.339 :INFO : DMIXM and Projections 0.299D-01 0.339D+00 :DIRP : |BROYD|= 0.245D+00 |PRATT|= 0.159D-01 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.347D+00 |PRATT|= 0.268D-01 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0620796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6186949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3192255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.174669 ------- NpC.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60444E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.95552E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8962375E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8962375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1161919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1161919E-02 :DEN : DENSITY INTEGRALS = -21347.293281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.10664 -4.10664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.51672 -4.10664 -1.41008 v5,v5c,v5x -5.51672 -4.10664 -1.41008 :VZERY:v0,v0c,v0x -0.89842 0.00000 -0.89842 v5,v5c,v5x -0.89842 0.00000 -0.89842 :VZERX:v0,v0c,v0x -0.89842 0.00000 -0.89842 v5,v5c,v5x -0.89842 0.00000 -0.89842 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3635 E(BOTTOM)= -2.677 E(TOP)= -2.050 LOCAL ORBITAL :E1_0001: E( 1)= -0.3590 E(BOTTOM)= -1.088 E(TOP)= 0.370 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 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)= -0.4020 E(BOTTOM)= -0.402 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3273973 -0.3554582 -0.3554582 -0.3554582 0.1702113 :EIG00006: 0.8303995 0.8303995 0.8303995 0.9385435 1.0489956 :EIG00011: 1.0489956 1.0489956 1.0993898 1.0993898 1.0993898 :EIG00016: 1.2552471 1.2552471 1.2552471 1.2940597 1.2940597 :EIG00021: 1.3461165 1.8380380 2.9099941 2.9099941 2.9099941 :EIG00026: 2.9560464 2.9560464 2.9560464 3.2126557 3.2126557 :EIG00031: 3.3769904 3.5545257 3.5545257 3.5545257 3.8633034 :EIG00036: 3.8633034 3.8633034 3.9606745 3.9606745 4.4017859 :EIG00041: 4.4017859 4.4017859 4.4781388 4.4781388 4.4781388 :EIG00046: 4.6733942 4.6733942 4.6733942 4.7059144 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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: -2.3273973 -2.3273973 -0.7780137 -0.7780137 -0.1692956 -0.1692956 -0.1692956 -0.1692956 0.1702113 0.1702113 0.8260708 0.8260708 0.8260708 0.8260708 0.8343914 0.8343914 0.9281576 0.9281576 1.0476060 1.0476060 1.0529454 1.0529454 1.0529454 1.0529454 1.0867850 1.0867850 1.0867850 1.0867850 1.1170185 1.1170185 1.2547877 1.2547877 1.2547877 1.2547877 1.2680258 1.2680258 1.2965289 1.2965289 1.2965289 1.2965289 1.3461165 1.3461165 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.170211 0.447363 1.00000000 :BAN00011: 11 0.597868 0.847549 1.00000000 :BAN00012: 12 0.597868 0.847549 1.00000000 :BAN00013: 13 0.749583 0.873957 1.00000000 :BAN00014: 14 0.749583 0.873957 1.00000000 :BAN00015: 15 0.758518 0.937755 1.00000000 :BAN00016: 16 0.758518 0.937755 1.00000000 :BAN00017: 17 0.877090 0.964054 0.99214020 :BAN00018: 18 0.877090 0.964054 0.99214020 :BAN00019: 19 0.956062 1.047606 0.50785980 :BAN00020: 20 0.956062 1.047606 0.50785980 :BAN00021: 21 0.968584 1.052945 0.00000000 :BAN00022: 22 0.968584 1.052945 0.00000000 :BAN00023: 23 1.026562 1.052945 0.00000000 :BAN00024: 24 1.026562 1.052945 0.00000000 :BAN00025: 25 1.034824 1.092225 0.00000000 Energy to separate low and high energystates: 0.54787 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.46346 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.512905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0695 5.3933 0.8033 3.2381 0.0000 0.0000 0.0000 0.4431 0.3824 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: 1.9836 -2.2728 5.1600 -0.4282 0.0908 0.2789 0.0328 0.3113 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: 0.0859 0.7419 0.2333 0.8159 0.7125 0.8068 3.2053 0.9467 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.230724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5296 2.5774 0.0908 0.0240 0.0000 0.0000 0.0000 0.0648 0.0505 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: 1.4702 0.2521 0.1387 -0.2067 0.0349 -0.3486 0.0106 -0.4242 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 0.7963 2.4387 0.7928 0.0559 0.8899 0.0133 0.8808 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.642452 :SUM : SUM OF EIGENVALUES = 1.636073440 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.824281937 Ry :2S 001: 2S -1637.573349329 Ry :2PP001: 2P* -1579.195137916 Ry :2P 001: 2P -1282.256564173 Ry :3S 001: 3S -413.941372820 Ry :3PP001: 3P* -387.489978428 Ry :3P 001: 3P -318.876091325 Ry :3DD001: 3D* -277.318187396 Ry :3D 001: 3D -263.487075717 Ry :4S 001: 4S -105.263903995 Ry :4PP001: 4P* -93.329701513 Ry :4P 001: 4P -75.334716849 Ry :4DD001: 4D* -56.428322756 Ry :4D 001: 4D -53.131973089 Ry :5S 001: 5S -22.596494776 Ry :5PP001: 5P* -17.926239805 Ry :5P 001: 5P -13.594129053 Ry :4FF001: 4F* -28.266885380 Ry :4F 001: 4F -27.399632289 Ry :5DD001: 5D* -6.770237682 Ry :5D 001: 5D -6.123827477 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.428242233 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3999.642501 0.000000 7923699.338162 7927698.980663 :RTO002: 2 5.076689 0.000000 122.808132 127.884820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8988035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5110279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2307243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.64056 1.00364 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0620796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6186949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3192255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0734285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0663317 :DIS : CHARGE DISTANCE ( 0.0734285 for atom 1 spin 1) 0.0698801 :BIG check (qbig,qrms,qtot) 0.245D-01 0.495D-01 0.699D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.41891 DISTAN 0.0541578 :CHARG: CLM CHARGE TOTAL 16.13878 DISTAN 0.0183752 :REDuction and DMIX in Broyd: 0.9696 0.1939 :INFO : Dynamic rescale 0.206D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.4237 Expected 0.3391 Next 0.2539 All 1.3181 :INFO : Bounds 0.227D-01 0.200D+00 0.394D+00 0.227D-01 :DIRM : MEMORY 6/8 RESCALE 2.061 RED 1.424 PRED 0.339 NEXT 0.254 :INFO : DMIXM and Projections 0.227D-01 0.254D+00 :DIRP : |BROYD|= 0.120D-01 |PRATT|= 0.184D-01 ANGLE= 169.1 DEGREES :DIRB : |BROYD|= 0.563D-01 |PRATT|= 0.260D-01 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0567196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6257303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3175501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.363238 ------- NpC.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60362E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.95385E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8946569E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8946569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1164344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1164344E-02 :DEN : DENSITY INTEGRALS = -21348.021402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.10007 -4.10007 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.50958 -4.10007 -1.40951 v5,v5c,v5x -5.50958 -4.10007 -1.40951 :VZERY:v0,v0c,v0x -0.89797 0.00000 -0.89797 v5,v5c,v5x -0.89797 0.00000 -0.89797 :VZERX:v0,v0c,v0x -0.89797 0.00000 -0.89797 v5,v5c,v5x -0.89797 0.00000 -0.89797 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3605 E(BOTTOM)= -2.674 E(TOP)= -2.047 LOCAL ORBITAL :E1_0001: E( 1)= -0.3570 E(BOTTOM)= -1.088 E(TOP)= 0.374 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6650 E(BOTTOM)= 0.665 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)= -0.4040 E(BOTTOM)= -0.404 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3242265 -0.3534311 -0.3534311 -0.3534311 0.1686970 :EIG00006: 0.8310902 0.8310902 0.8310902 0.9415048 1.0531020 :EIG00011: 1.0531020 1.0531020 1.0992406 1.0992406 1.0992406 :EIG00016: 1.2567805 1.2567805 1.2567805 1.2942249 1.2942249 :EIG00021: 1.3448571 1.8384767 2.9099965 2.9099965 2.9099965 :EIG00026: 2.9555904 2.9555904 2.9555904 3.2123865 3.2123865 :EIG00031: 3.3764005 3.5539462 3.5539462 3.5539462 3.8631692 :EIG00036: 3.8631692 3.8631692 3.9603387 3.9603387 4.4015562 :EIG00041: 4.4015562 4.4015562 4.4778985 4.4778985 4.4778985 :EIG00046: 4.6725977 4.6725977 4.6725977 4.7055931 4.9995951 :EIG00051: 4.9995951 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3242265 -2.3242265 -0.7755512 -0.7755512 -0.1674884 -0.1674884 -0.1674884 -0.1674884 0.1686970 0.1686970 0.8270640 0.8270640 0.8270640 0.8270640 0.8347145 0.8347145 0.9312837 0.9312837 1.0515627 1.0515627 1.0568672 1.0568672 1.0568672 1.0568672 1.0866733 1.0866733 1.0866733 1.0866733 1.1168310 1.1168310 1.2562561 1.2562561 1.2562561 1.2562561 1.2698256 1.2698256 1.2966787 1.2966787 1.2966787 1.2966787 1.3448571 1.3448571 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.168697 0.446295 1.00000000 :BAN00011: 11 0.596808 0.847281 1.00000000 :BAN00012: 12 0.596808 0.847281 1.00000000 :BAN00013: 13 0.748343 0.873421 1.00000000 :BAN00014: 14 0.748343 0.873421 1.00000000 :BAN00015: 15 0.757227 0.938253 1.00000000 :BAN00016: 16 0.757227 0.938253 1.00000000 :BAN00017: 17 0.877424 0.967837 0.99015418 :BAN00018: 18 0.877424 0.967837 0.99015418 :BAN00019: 19 0.959690 1.051563 0.50984582 :BAN00020: 20 0.959690 1.051563 0.50984582 :BAN00021: 21 0.971995 1.056867 0.00000000 :BAN00022: 22 0.971995 1.056867 0.00000000 :BAN00023: 23 1.030017 1.056867 0.00000000 :BAN00024: 24 1.030017 1.056867 0.00000000 :BAN00025: 25 1.038375 1.093512 0.00000000 Energy to separate low and high energystates: 0.54681 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.46698 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.498178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0692 5.3933 0.8018 3.2252 0.0000 0.0000 0.0000 0.4421 0.3818 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: 1.9833 -2.2697 5.1571 -0.4265 0.0906 0.2773 0.0325 0.3095 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: 0.0859 0.7482 0.2362 0.8179 0.7112 0.8057 3.1927 0.9491 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.246263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5309 2.5912 0.0911 0.0241 0.0000 0.0000 0.0000 0.0650 0.0506 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: 1.4714 0.2505 0.1396 -0.2058 0.0350 -0.3471 0.0107 -0.4227 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 0.7944 2.4517 0.7920 0.0561 0.8917 0.0134 0.8822 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.647725 :SUM : SUM OF EIGENVALUES = 1.685980470 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.813092847 Ry :2S 001: 2S -1637.562320118 Ry :2PP001: 2P* -1579.184067043 Ry :2P 001: 2P -1282.245534545 Ry :3S 001: 3S -413.930820410 Ry :3PP001: 3P* -387.479372358 Ry :3P 001: 3P -318.865609012 Ry :3DD001: 3D* -277.307563770 Ry :3D 001: 3D -263.476485867 Ry :4S 001: 4S -105.254572904 Ry :4PP001: 4P* -93.320356399 Ry :4P 001: 4P -75.325606480 Ry :4DD001: 4D* -56.419181082 Ry :4D 001: 4D -53.122899047 Ry :5S 001: 5S -22.589048306 Ry :5PP001: 5P* -17.918936794 Ry :5P 001: 5P -13.587270217 Ry :4FF001: 4F* -28.257708954 Ry :4F 001: 4F -27.390490279 Ry :5DD001: 5D* -6.763878879 Ry :5D 001: 5D -6.117627124 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.431367839 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3996.930079 0.000000 7923696.448800 7927693.378879 :RTO002: 2 5.084518 0.000000 122.808862 127.893381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9032648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4962948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2462630 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.64582 1.00359 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0567196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6257303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3175501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0890969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0535271 :DIS : CHARGE DISTANCE ( 0.0890969 for atom 1 spin 1) 0.0713120 :BIG check (qbig,qrms,qtot) 0.297D-01 0.520D-01 0.713D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.40387 DISTAN 0.0536439 :CHARG: CLM CHARGE TOTAL 16.13891 DISTAN 0.0200557 :REDuction and DMIX in Broyd: 0.9671 0.1934 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.0422 Expected 0.2539 Next 0.2445 All 1.0448 :INFO : Bounds 0.217D-01 0.200D+00 0.409D+00 0.217D-01 :DIRM : MEMORY 7/8 RESCALE 1.962 RED 1.042 PRED 0.254 NEXT 0.244 :INFO : DMIXM and Projections 0.217D-01 0.244D+00 :DIRP : |BROYD|= 0.124D+00 |PRATT|= 0.166D-01 ANGLE= 176.8 DEGREES :DIRB : |BROYD|= 0.178D+00 |PRATT|= 0.254D-01 ANGLE= 155.2 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0262746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6454022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3283231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.334156 ------- NpC.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59534E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94502E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9018711E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9018711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1150793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1150793E-02 :DEN : DENSITY INTEGRALS = -21348.068063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.05179 -4.05179 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.45479 -4.05179 -1.40300 v5,v5c,v5x -5.45479 -4.05179 -1.40300 :VZERY:v0,v0c,v0x -0.89476 0.00000 -0.89476 v5,v5c,v5x -0.89476 0.00000 -0.89476 :VZERX:v0,v0c,v0x -0.89476 0.00000 -0.89476 v5,v5c,v5x -0.89476 0.00000 -0.89476 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3625 E(BOTTOM)= -2.677 E(TOP)= -2.048 LOCAL ORBITAL :E1_0001: E( 1)= -0.3600 E(BOTTOM)= -1.092 E(TOP)= 0.372 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7200 E(BOTTOM)= 0.720 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 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)= -0.4100 E(BOTTOM)= -0.410 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3260204 -0.3568570 -0.3568570 -0.3568570 0.1626902 :EIG00006: 0.8272234 0.8272234 0.8272234 0.9390825 1.0523249 :EIG00011: 1.0523249 1.0523249 1.0924405 1.0924405 1.0924405 :EIG00016: 1.2544466 1.2544466 1.2544466 1.2882438 1.2882438 :EIG00021: 1.3381725 1.8315449 2.9039403 2.9039403 2.9039403 :EIG00026: 2.9483062 2.9483062 2.9483062 3.2053415 3.2053415 :EIG00031: 3.3691184 3.5479257 3.5479257 3.5479257 3.8559068 :EIG00036: 3.8559068 3.8559068 3.9547459 3.9547459 4.3948181 :EIG00041: 4.3948181 4.3948181 4.4708047 4.4708047 4.4708047 :EIG00046: 4.6651314 4.6651314 4.6651314 4.6996179 4.9912207 :EIG00051: 4.9912207 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3260204 -2.3260204 -0.7783487 -0.7783487 -0.1712245 -0.1712245 -0.1712245 -0.1712245 0.1626902 0.1626902 0.8234326 0.8234326 0.8234326 0.8234326 0.8305658 0.8305658 0.9290794 0.9290794 1.0505747 1.0505747 1.0559490 1.0559490 1.0559490 1.0559490 1.0799322 1.0799322 1.0799322 1.0799322 1.1099757 1.1099757 1.2538706 1.2538706 1.2538706 1.2538706 1.2676739 1.2676739 1.2906703 1.2906703 1.2906703 1.2906703 1.3381725 1.3381725 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.162690 0.441616 1.00000000 :BAN00011: 11 0.590013 0.842436 1.00000000 :BAN00012: 12 0.590013 0.842436 1.00000000 :BAN00013: 13 0.742338 0.867737 1.00000000 :BAN00014: 14 0.742338 0.867737 1.00000000 :BAN00015: 15 0.751229 0.933753 1.00000000 :BAN00016: 16 0.751229 0.933753 1.00000000 :BAN00017: 17 0.871085 0.966583 0.98861799 :BAN00018: 18 0.871085 0.966583 0.98861799 :BAN00019: 19 0.956747 1.050575 0.51138201 :BAN00020: 20 0.956747 1.050575 0.51138201 :BAN00021: 21 0.970032 1.055949 0.00000000 :BAN00022: 22 0.970032 1.055949 0.00000000 :BAN00023: 23 1.028450 1.055949 0.00000000 :BAN00024: 24 1.028450 1.055949 0.00000000 :BAN00025: 25 1.036887 1.088844 0.00000000 Energy to separate low and high energystates: 0.54001 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.46545 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.510746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0694 5.3960 0.8130 3.2235 0.0000 0.0000 0.0000 0.4443 0.3912 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: 1.9833 -2.2713 5.1533 -0.4302 0.0909 0.2718 0.0323 0.3039 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: 0.0862 0.7328 0.2427 0.8143 0.7222 0.8030 3.1912 0.9477 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.268707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5307 2.6115 0.0931 0.0244 0.0000 0.0000 0.0000 0.0656 0.0524 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: 1.4702 0.2448 0.1404 -0.2097 0.0351 -0.3508 0.0107 -0.4268 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: 0.0605 0.7919 2.4710 0.7878 0.0580 0.8888 0.0137 0.8800 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.715716 :SUM : SUM OF EIGENVALUES = 1.666143259 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.813078231 Ry :2S 001: 2S -1637.561765095 Ry :2PP001: 2P* -1579.183646091 Ry :2P 001: 2P -1282.244983450 Ry :3S 001: 3S -413.929440149 Ry :3PP001: 3P* -387.478054466 Ry :3P 001: 3P -318.864185080 Ry :3DD001: 3D* -277.306265176 Ry :3D 001: 3D -263.475148609 Ry :4S 001: 4S -105.252691814 Ry :4PP001: 4P* -93.318485166 Ry :4P 001: 4P -75.323665919 Ry :4DD001: 4D* -56.417253234 Ry :4D 001: 4D -53.120950553 Ry :5S 001: 5S -22.586934330 Ry :5PP001: 5P* -17.916879388 Ry :5P 001: 5P -13.585397519 Ry :4FF001: 4F* -28.255749008 Ry :4F 001: 4F -27.388521303 Ry :5DD001: 5D* -6.762345026 Ry :5D 001: 5D -6.116204460 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.430879675 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.378995 0.000000 7923697.268233 7927691.647228 :RTO002: 2 5.077704 0.000000 122.804270 127.881974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9362441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5088541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2687067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.71380 1.00290 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0262746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6454022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3283231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0972555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0443366 :DIS : CHARGE DISTANCE ( 0.0972555 for atom 1 spin 1) 0.0707960 :BIG check (qbig,qrms,qtot) 0.324D-01 0.534D-01 0.708D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.23689 DISTAN 0.0485362 :CHARG: CLM CHARGE TOTAL 16.13940 DISTAN 0.0212271 :REDuction and DMIX in Broyd: 0.9680 0.1936 :INFO : Dynamic rescale 0.192D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.9846 Expected 0.2445 Next 0.1821 All 0.9976 :INFO : Bounds 0.218D-01 0.200D+00 0.549D+00 0.218D-01 :DIRM : MEMORY 8/8 RESCALE 1.916 RED 0.985 PRED 0.244 NEXT 0.182 :INFO : DMIXM and Projections 0.218D-01 0.182D+00 :DIRP : |BROYD|= 0.704D-01 |PRATT|= 0.147D-01 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.162D+00 |PRATT|= 0.252D-01 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0493620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6227915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3278465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.278496 ------- NpC.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.60030E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.95211E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8975049E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8975049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1156082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1156082E-02 :DEN : DENSITY INTEGRALS = -21346.630988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.08430 -4.08430 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.49120 -4.08430 -1.40690 v5,v5c,v5x -5.49120 -4.08430 -1.40690 :VZERY:v0,v0c,v0x -0.89697 0.00000 -0.89697 v5,v5c,v5x -0.89697 0.00000 -0.89697 :VZERX:v0,v0c,v0x -0.89697 0.00000 -0.89697 v5,v5c,v5x -0.89697 0.00000 -0.89697 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3680 E(BOTTOM)= -2.681 E(TOP)= -2.055 LOCAL ORBITAL :E1_0001: E( 1)= -0.3640 E(BOTTOM)= -1.094 E(TOP)= 0.366 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7150 E(BOTTOM)= 0.715 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6600 E(BOTTOM)= 0.660 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)= -0.4040 E(BOTTOM)= -0.404 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3317771 -0.3596363 -0.3596363 -0.3596363 0.1682321 :EIG00006: 0.8274158 0.8274158 0.8274158 0.9339870 1.0443117 :EIG00011: 1.0443117 1.0443117 1.0954445 1.0954445 1.0954445 :EIG00016: 1.2524097 1.2524097 1.2524097 1.2903368 1.2903368 :EIG00021: 1.3434252 1.8336291 2.9064037 2.9064037 2.9064037 :EIG00026: 2.9523954 2.9523954 2.9523954 3.2087489 3.2087489 :EIG00031: 3.3732551 3.5516894 3.5516894 3.5516894 3.8599134 :EIG00036: 3.8599134 3.8599134 3.9578411 3.9578411 4.3979905 :EIG00041: 4.3979905 4.3979905 4.4742196 4.4742196 4.4742196 :EIG00046: 4.6697295 4.6697295 4.6697295 4.7026720 4.9966204 :EIG00051: 4.9966204 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3317771 -2.3317771 -0.7822680 -0.7822680 -0.1734296 -0.1734296 -0.1734296 -0.1734296 0.1682321 0.1682321 0.8229183 0.8229183 0.8229183 0.8229183 0.8316192 0.8316192 0.9235794 0.9235794 1.0429399 1.0429399 1.0483698 1.0483698 1.0483698 1.0483698 1.0828380 1.0828380 1.0828380 1.0828380 1.1130793 1.1130793 1.2519879 1.2519879 1.2519879 1.2519879 1.2650030 1.2650030 1.2928047 1.2928047 1.2928047 1.2928047 1.3434252 1.3434252 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.168232 0.445709 1.00000000 :BAN00011: 11 0.594911 0.844962 1.00000000 :BAN00012: 12 0.594911 0.844962 1.00000000 :BAN00013: 13 0.747314 0.871146 1.00000000 :BAN00014: 14 0.747314 0.871146 1.00000000 :BAN00015: 15 0.756310 0.934344 1.00000000 :BAN00016: 16 0.756310 0.934344 1.00000000 :BAN00017: 17 0.872954 0.959426 0.99329232 :BAN00018: 18 0.872954 0.959426 0.99329232 :BAN00019: 19 0.951475 1.042940 0.50670768 :BAN00020: 20 0.951475 1.042940 0.50670768 :BAN00021: 21 0.963992 1.048370 0.00000000 :BAN00022: 22 0.963992 1.048370 0.00000000 :BAN00023: 23 1.022072 1.048370 0.00000000 :BAN00024: 24 1.022072 1.048370 0.00000000 :BAN00025: 25 1.030294 1.088075 0.00000000 Energy to separate low and high energystates: 0.54491 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.45894 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.557868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0698 5.3978 0.8145 3.2671 0.0000 0.0000 0.0000 0.4454 0.3918 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: 1.9837 -2.2769 5.1608 -0.4324 0.0912 0.2774 0.0330 0.3099 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: 0.0861 0.7387 0.2370 0.8149 0.7233 0.8050 3.2341 0.9429 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.235917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5281 2.5825 0.0921 0.0242 0.0000 0.0000 0.0000 0.0649 0.0519 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: 1.4683 0.2505 0.1384 -0.2100 0.0348 -0.3525 0.0106 -0.4282 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: 0.0598 0.7941 2.4441 0.7911 0.0573 0.8861 0.0135 0.8774 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.716812 :SUM : SUM OF EIGENVALUES = 1.642989904 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.834257927 Ry :2S 001: 2S -1637.582969938 Ry :2PP001: 2P* -1579.204847340 Ry :2P 001: 2P -1282.266186656 Ry :3S 001: 3S -413.950279332 Ry :3PP001: 3P* -387.498952763 Ry :3P 001: 3P -318.884924855 Ry :3DD001: 3D* -277.327182950 Ry :3D 001: 3D -263.496028872 Ry :4S 001: 4S -105.271642579 Ry :4PP001: 4P* -93.337455134 Ry :4P 001: 4P -75.342255724 Ry :4DD001: 4D* -56.435891264 Ry :4D 001: 4D -53.139479355 Ry :5S 001: 5S -22.602628198 Ry :5PP001: 5P* -17.932282976 Ry :5P 001: 5P -13.599890266 Ry :4FF001: 4F* -28.274467641 Ry :4F 001: 4F -27.407183520 Ry :5DD001: 5D* -6.775739622 Ry :5D 001: 5D -6.129249048 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.424957396 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4000.658679 0.000000 7923701.983055 7927702.641734 :RTO002: 2 5.064949 0.000000 122.805175 127.870124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9230079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.5559933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2359167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.71492 1.00289 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0493620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6227915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3278465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0460068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0686752 :DIS : CHARGE DISTANCE ( 0.0686752 for atom 2 spin 1) 0.0573410 :BIG check (qbig,qrms,qtot) 0.229D-01 0.413D-01 0.573D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.33424 DISTAN 0.0438748 :CHARG: CLM CHARGE TOTAL 16.13891 DISTAN 0.0153431 :REDuction and DMIX in Broyd: 0.9916 0.1983 :INFO : Dynamic rescale 0.178D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8184 Expected 0.1821 Next 0.2573 All 0.7831 :INFO : Bounds 0.278D-01 0.200D+00 0.389D+00 0.278D-01 :DIRM : MEMORY 8/8 RESCALE 1.777 RED 0.818 PRED 0.182 NEXT 0.257 :INFO : DMIXM and Projections 0.278D-01 0.257D+00 :DIRP : |BROYD|= 0.120D+00 |PRATT|= 0.157D-01 ANGLE= 176.6 DEGREES :DIRB : |BROYD|= 0.168D+00 |PRATT|= 0.246D-01 ANGLE= 152.7 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0201715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6423301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3374984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.289648 ------- NpC.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.59161E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.94267E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9010459E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9010459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1139493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1139493E-02 :DEN : DENSITY INTEGRALS = -21346.660484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.03423 -4.03423 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.43381 -4.03423 -1.39958 v5,v5c,v5x -5.43381 -4.03423 -1.39958 :VZERY:v0,v0c,v0x -0.89366 0.00000 -0.89366 v5,v5c,v5x -0.89366 0.00000 -0.89366 :VZERX:v0,v0c,v0x -0.89366 0.00000 -0.89366 v5,v5c,v5x -0.89366 0.00000 -0.89366 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3710 E(BOTTOM)= -2.685 E(TOP)= -2.057 LOCAL ORBITAL :E1_0001: E( 1)= -0.3670 E(BOTTOM)= -1.098 E(TOP)= 0.364 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7100 E(BOTTOM)= 0.710 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6550 E(BOTTOM)= 0.655 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)= -0.4100 E(BOTTOM)= -0.410 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3344302 -0.3638099 -0.3638099 -0.3638099 0.1611960 :EIG00006: 0.8225871 0.8225871 0.8225871 0.9307941 1.0426362 :EIG00011: 1.0426362 1.0426362 1.0881096 1.0881096 1.0881096 :EIG00016: 1.2488789 1.2488789 1.2488789 1.2837136 1.2837136 :EIG00021: 1.3358919 1.8263338 2.8996449 2.8996449 2.8996449 :EIG00026: 2.9446318 2.9446318 2.9446318 3.2011453 3.2011453 :EIG00031: 3.3653384 3.5446018 3.5446018 3.5446018 3.8526860 :EIG00036: 3.8526860 3.8526860 3.9512387 3.9512387 4.3906504 :EIG00041: 4.3906504 4.3906504 4.4664818 4.4664818 4.4664818 :EIG00046: 4.6615746 4.6615746 4.6615746 4.6958267 4.9878096 :EIG00051: 4.9878096 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3344302 -2.3344302 -0.7858526 -0.7858526 -0.1778961 -0.1778961 -0.1778961 -0.1778961 0.1611960 0.1611960 0.8183462 0.8183462 0.8183462 0.8183462 0.8264848 0.8264848 0.9206000 0.9206000 1.0410631 1.0410631 1.0465413 1.0465413 1.0465413 1.0465413 1.0755583 1.0755583 1.0755583 1.0755583 1.1056917 1.1056917 1.2484024 1.2484024 1.2484024 1.2484024 1.2616677 1.2616677 1.2861564 1.2861564 1.2861564 1.2861564 1.3358919 1.3358919 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.161196 0.439838 1.00000000 :BAN00011: 11 0.587348 0.839152 1.00000000 :BAN00012: 12 0.587348 0.839152 1.00000000 :BAN00013: 13 0.740352 0.864604 1.00000000 :BAN00014: 14 0.740352 0.864604 1.00000000 :BAN00015: 15 0.749340 0.929453 1.00000000 :BAN00016: 16 0.749340 0.929453 1.00000000 :BAN00017: 17 0.866116 0.957319 0.99056368 :BAN00018: 18 0.866116 0.957319 0.99056368 :BAN00019: 19 0.949137 1.041063 0.50943632 :BAN00020: 20 0.949137 1.041063 0.50943632 :BAN00021: 21 0.961368 1.046541 0.00000000 :BAN00022: 22 0.961368 1.046541 0.00000000 :BAN00023: 23 1.019623 1.046541 0.00000000 :BAN00024: 24 1.019623 1.046541 0.00000000 :BAN00025: 25 1.027921 1.082690 0.00000000 Energy to separate low and high energystates: 0.53735 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.45654 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.605398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0700 5.3999 0.8229 3.3039 0.0000 0.0000 0.0000 0.4476 0.3982 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: 1.9836 -2.2795 5.1571 -0.4369 0.0914 0.2707 0.0328 0.3031 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: 0.0864 0.7412 0.2428 0.8103 0.7315 0.7987 3.2711 0.9406 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.257513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5286 2.6013 0.0939 0.0245 0.0000 0.0000 0.0000 0.0656 0.0533 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: 1.4676 0.2437 0.1393 -0.2148 0.0350 -0.3570 0.0107 -0.4330 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: 0.0610 0.7882 2.4620 0.7848 0.0590 0.8824 0.0139 0.8742 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.814242 :SUM : SUM OF EIGENVALUES = 1.650303059 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.832567363 Ry :2S 001: 2S -1637.581077990 Ry :2PP001: 2P* -1579.203002975 Ry :2P 001: 2P -1282.264296205 Ry :3S 001: 3S -413.948191895 Ry :3PP001: 3P* -387.496872915 Ry :3P 001: 3P -318.882845421 Ry :3DD001: 3D* -277.325104335 Ry :3D 001: 3D -263.493945822 Ry :4S 001: 4S -105.269811273 Ry :4PP001: 4P* -93.335622639 Ry :4P 001: 4P -75.340482137 Ry :4DD001: 4D* -56.434110422 Ry :4D 001: 4D -53.137714909 Ry :5S 001: 5S -22.601386774 Ry :5PP001: 5P* -17.931122002 Ry :5P 001: 5P -13.598986291 Ry :4FF001: 4F* -28.272656311 Ry :4F 001: 4F -27.405381300 Ry :5DD001: 5D* -6.775202692 Ry :5D 001: 5D -6.128831428 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.427343424 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3998.236123 0.000000 7923701.267860 7927699.503984 :RTO002: 2 5.063283 0.000000 122.802343 127.865626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.9513108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6035155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.2575128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.81234 1.00190 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0201715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6423301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3374984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0284989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0596459 :DIS : CHARGE DISTANCE ( 0.0596459 for atom 2 spin 1) 0.0440724 :BIG check (qbig,qrms,qtot) 0.199D-01 0.331D-01 0.441D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 11.15655 DISTAN 0.0339913 :CHARG: CLM CHARGE TOTAL 16.13938 DISTAN 0.0127751 :REDuction and DMIX in Broyd: 1.0156 0.2000 :INFO : Dynamic rescale 0.167D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8042 Expected 0.2573 Next 0.2271 All 0.8111 :INFO : Bounds 0.343D-01 0.200D+00 0.440D+00 0.343D-01 :DIRM : MEMORY 8/8 RESCALE 1.669 RED 0.804 PRED 0.257 NEXT 0.227 :INFO : DMIXM and Projections 0.343D-01 0.227D+00 :DIRP : |BROYD|= 0.588D+00 |PRATT|= 0.141D-01 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.840D+00 |PRATT|= 0.240D-01 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1714977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.5415214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.2869809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.190231 ------- NpC.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.63644E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.99085E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9129798E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9129798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1196740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1196740E-02 :DEN : DENSITY INTEGRALS = -21346.376714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.29396 -4.29396 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.72985 -4.29396 -1.43589 v5,v5c,v5x -5.72985 -4.29396 -1.43589 :VZERY:v0,v0c,v0x -0.91048 0.00000 -0.91048 v5,v5c,v5x -0.91048 0.00000 -0.91048 :VZERX:v0,v0c,v0x -0.91048 0.00000 -0.91048 v5,v5c,v5x -0.91048 0.00000 -0.91048 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3575 E(BOTTOM)= -2.668 E(TOP)= -2.047 LOCAL ORBITAL :E1_0001: E( 1)= -0.3470 E(BOTTOM)= -1.072 E(TOP)= 0.378 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7250 E(BOTTOM)= 0.725 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6850 E(BOTTOM)= 0.685 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)= -0.3720 E(BOTTOM)= -0.372 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3209248 -0.3424097 -0.3424097 -0.3424097 0.1977806 :EIG00006: 0.8471540 0.8471540 0.8471540 0.9471920 1.0511318 :EIG00011: 1.0511318 1.0511318 1.1260747 1.1260747 1.1260747 :EIG00016: 1.2674810 1.2674810 1.2674810 1.3176875 1.3176875 :EIG00021: 1.3751344 1.8649529 2.9345791 2.9345791 2.9345791 :EIG00026: 2.9854380 2.9854380 2.9854380 3.2402949 3.2402949 :EIG00031: 3.4062388 3.5818336 3.5818336 3.5818336 3.8917180 :EIG00036: 3.8917180 3.8917180 3.9850805 3.9850805 4.4284820 :EIG00041: 4.4284820 4.4284820 4.5063526 4.5063526 4.5063526 :EIG00046: 4.7039183 4.7039183 4.7039183 4.7313414 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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: -2.3209248 -2.3209248 -0.7675112 -0.7675112 -0.1549802 -0.1549802 -0.1549793 -0.1549793 0.1977806 0.1977806 0.8415292 0.8415292 0.8415292 0.8415292 0.8526968 0.8526968 0.9358563 0.9358563 1.0506480 1.0506480 1.0558708 1.0558708 1.0558708 1.0558708 1.1132254 1.1132254 1.1132254 1.1132254 1.1439346 1.1439346 1.2673221 1.2673221 1.2673221 1.2673221 1.2791458 1.2791458 1.3202690 1.3202690 1.3202690 1.3202690 1.3751344 1.3751344 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.197781 0.470484 1.00000000 :BAN00011: 11 0.626576 0.875866 1.00000000 :BAN00012: 12 0.626576 0.875866 1.00000000 :BAN00013: 13 0.776457 0.897743 1.00000000 :BAN00014: 14 0.776457 0.897743 1.00000000 :BAN00015: 15 0.785490 0.951287 1.00000000 :BAN00016: 16 0.785490 0.951287 1.00000000 :BAN00017: 17 0.900633 0.968039 1.00000000 :BAN00018: 18 0.900633 0.968039 1.00000000 :BAN00019: 19 0.961078 1.050648 0.50000000 :BAN00020: 20 0.961078 1.050648 0.50000000 :BAN00021: 21 0.972506 1.055871 0.00000000 :BAN00022: 22 0.972506 1.055871 0.00000000 :BAN00023: 23 1.031845 1.055871 0.00000000 :BAN00024: 24 1.031845 1.055871 0.00000000 :BAN00025: 25 1.039834 1.113225 0.00000000 Energy to separate low and high energystates: 0.57658 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.46890 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.457562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0691 5.3776 0.7563 3.2463 0.0000 0.0000 0.0000 0.4328 0.3439 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: 1.9915 -2.2568 5.1621 -0.4161 0.0998 0.3176 0.0298 0.3235 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: 0.0776 0.7636 0.2155 0.8327 0.6565 0.8237 3.2165 0.9513 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.084657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5264 2.4439 0.0829 0.0227 0.0000 0.0000 0.0000 0.0620 0.0441 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: 1.3970 0.2707 0.1742 -0.0475 0.0342 -0.3360 0.0107 -0.3979 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: 0.1294 0.8074 2.2697 0.8112 0.0487 0.9067 0.0121 0.8939 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.307192 :SUM : SUM OF EIGENVALUES = 1.610588400 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.844477672 Ry :2S 001: 2S -1637.593827232 Ry :2PP001: 2P* -1579.215562083 Ry :2P 001: 2P -1282.277039295 Ry :3S 001: 3S -413.961460861 Ry :3PP001: 3P* -387.510148293 Ry :3P 001: 3P -318.896041501 Ry :3DD001: 3D* -277.338391490 Ry :3D 001: 3D -263.507226774 Ry :4S 001: 4S -105.280991785 Ry :4PP001: 4P* -93.346819601 Ry :4P 001: 4P -75.351242800 Ry :4DD001: 4D* -56.444929081 Ry :4D 001: 4D -53.148411529 Ry :5S 001: 5S -22.608633413 Ry :5PP001: 5P* -17.937911682 Ry :5P 001: 5P -13.604321392 Ry :4FF001: 4F* -28.283643114 Ry :4F 001: 4F -27.416302097 Ry :5DD001: 5D* -6.778539702 Ry :5D 001: 5D -6.131520422 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.411831292 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4010.671681 0.000000 7923706.479230 7927717.150911 :RTO002: 2 5.073032 0.000000 122.813287 127.886319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.7649543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.4557202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.0846568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.30533 1.00707 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1714977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.5415214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.2869809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0785127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1524965 :DIS : CHARGE DISTANCE ( 0.1524965 for atom 2 spin 1) 0.1155046 :BIG check (qbig,qrms,qtot) 0.508D-01 0.858D-01 0.116D+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 12.07953 DISTAN 0.0906870 :CHARG: CLM CHARGE TOTAL 16.13719 DISTAN 0.0294759 :REDuction and DMIX in Broyd: 0.8937 0.1787 :INFO : Dynamic rescale 0.157D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 2.4941 Expected 0.2271 Next 0.0785 All 2.4289 :INFO : Bounds 0.171D-01 0.200D+00 0.127D+01 0.171D-01 :DIRM : MEMORY 8/8 RESCALE 1.572 RED 2.494 PRED 0.227 NEXT 0.078 :INFO : DMIXM and Projections 0.171D-01 0.785D-01 :DIRP : |BROYD|= 0.751D+00 |PRATT|= 0.177D-01 ANGLE= 176.2 DEGREES :DIRB : |BROYD|= 0.105D+01 |PRATT|= 0.285D-01 ANGLE= 149.6 DEGREES MSEC1 MIXING SCHEME WITH 0.017 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9851896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6557066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3591038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.706702 ------- NpC.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.57699E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.92979E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8543356E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8543356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1155937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1155937E-02 :DEN : DENSITY INTEGRALS = -21344.553581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.95464 -3.95464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34145 -3.95464 -1.38681 v5,v5c,v5x -5.34145 -3.95464 -1.38681 :VZERY:v0,v0c,v0x -0.88858 0.00000 -0.88858 v5,v5c,v5x -0.88858 0.00000 -0.88858 :VZERX:v0,v0c,v0x -0.88858 0.00000 -0.88858 v5,v5c,v5x -0.88858 0.00000 -0.88858 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3880 E(BOTTOM)= -2.702 E(TOP)= -2.074 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.114 E(TOP)= 0.346 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4220 E(BOTTOM)= -0.422 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3516230 -0.3799387 -0.3799387 -0.3799387 0.1497013 :EIG00006: 0.8085454 0.8085454 0.8085454 0.9127259 1.0240837 :EIG00011: 1.0240837 1.0240837 1.0732914 1.0732914 1.0732914 :EIG00016: 1.2343669 1.2343669 1.2343669 1.2695135 1.2695135 :EIG00021: 1.3229775 1.8097773 2.8850538 2.8850538 2.8850538 :EIG00026: 2.9296849 2.9296849 2.9296849 3.1865859 3.1865859 :EIG00031: 3.3507744 3.5297144 3.5297144 3.5297144 3.8386685 :EIG00036: 3.8386685 3.8386685 3.9376985 3.9376985 4.3763301 :EIG00041: 4.3763301 4.3763301 4.4511610 4.4511610 4.4511610 :EIG00046: 4.6467398 4.6467398 4.6467398 4.6814012 4.9733058 :EIG00051: 4.9733058 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3516230 -2.3516230 -0.8023606 -0.8023606 -0.1938238 -0.1938238 -0.1938238 -0.1938238 0.1497013 0.1497013 0.8038978 0.8038978 0.8038978 0.8038978 0.8129417 0.8129417 0.9024286 0.9024286 1.0225948 1.0225948 1.0282389 1.0282389 1.0282389 1.0282389 1.0607251 1.0607251 1.0607251 1.0607251 1.0909029 1.0909029 1.2339690 1.2339690 1.2339690 1.2339690 1.2467835 1.2467835 1.2719549 1.2719549 1.2719549 1.2719549 1.3229775 1.3229775 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.149701 0.428461 1.00000000 :BAN00011: 11 0.574264 0.826086 1.00000000 :BAN00012: 12 0.574264 0.826086 1.00000000 :BAN00013: 13 0.728474 0.851317 1.00000000 :BAN00014: 14 0.728474 0.851317 1.00000000 :BAN00015: 15 0.737565 0.914064 1.00000000 :BAN00016: 16 0.737565 0.914064 1.00000000 :BAN00017: 17 0.850528 0.939037 0.99475769 :BAN00018: 18 0.850528 0.939037 0.99475769 :BAN00019: 19 0.931151 1.022595 0.50524231 :BAN00020: 20 0.931151 1.022595 0.50524231 :BAN00021: 21 0.943716 1.028239 0.00000000 :BAN00022: 22 0.943716 1.028239 0.00000000 :BAN00023: 23 1.001827 1.028239 0.00000000 :BAN00024: 24 1.001827 1.028239 0.00000000 :BAN00025: 25 1.010135 1.066682 0.00000000 Energy to separate low and high energystates: 0.52426 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43868 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.729537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.4197 0.8610 3.3691 0.0000 0.0000 0.0000 0.4556 0.4301 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: 1.9834 -2.2971 5.1611 -0.4526 0.0911 0.2583 0.0337 0.2947 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: 0.0875 0.7246 0.2586 0.8017 0.7700 0.7890 3.3354 0.9275 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.310923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5272 2.6509 0.0983 0.0253 0.0000 0.0000 0.0000 0.0662 0.0575 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: 1.4703 0.2336 0.1354 -0.2432 0.0349 -0.3722 0.0106 -0.4495 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: 0.0569 0.7840 2.5155 0.7761 0.0634 0.8658 0.0146 0.8596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.067772 :SUM : SUM OF EIGENVALUES = 1.561762051 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.855461558 Ry :2S 001: 2S -1637.604328515 Ry :2PP001: 2P* -1579.226150179 Ry :2P 001: 2P -1282.287541590 Ry :3S 001: 3S -413.972069169 Ry :3PP001: 3P* -387.520711025 Ry :3P 001: 3P -318.906753017 Ry :3DD001: 3D* -277.348922564 Ry :3D 001: 3D -263.517788645 Ry :4S 001: 4S -105.293575113 Ry :4PP001: 4P* -93.359382181 Ry :4P 001: 4P -75.364166106 Ry :4DD001: 4D* -56.457792313 Ry :4D 001: 4D -53.161373792 Ry :5S 001: 5S -22.623922561 Ry :5PP001: 5P* -17.953486055 Ry :5P 001: 5P -13.620816099 Ry :4FF001: 4F* -28.296380392 Ry :4F 001: 4F -27.429092769 Ry :5DD001: 5D* -6.796369600 Ry :5D 001: 5D -6.149790464 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.435565177 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4002.015555 0.000000 7923702.508656 7927704.524211 :RTO002: 2 5.050988 0.000000 122.806354 127.857342 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0272917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7276610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3109227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.06588 0.99934 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9851896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6557066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3591038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0656524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0361482 :DIS : CHARGE DISTANCE ( 0.0656524 for atom 1 spin 1) 0.0509003 :BIG check (qbig,qrms,qtot) 0.219D-01 0.375D-01 0.509D-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 10.83250 DISTAN 0.0047732 :CHARG: CLM CHARGE TOTAL 16.13935 DISTAN 0.0143494 :REDuction and DMIX in Broyd: 1.0032 0.2000 :INFO : Dynamic rescale 0.165D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.3462 Expected 0.0785 Next 0.1744 All 0.3754 :INFO : Bounds 0.343D-01 0.200D+00 0.574D+00 0.343D-01 :DIRM : MEMORY 8/8 RESCALE 1.650 RED 0.346 PRED 0.078 NEXT 0.174 :INFO : DMIXM and Projections 0.343D-01 0.174D+00 :DIRP : |BROYD|= 0.132D+00 |PRATT|= 0.196D-02 ANGLE= 151.7 DEGREES :DIRB : |BROYD|= 0.186D+00 |PRATT|= 0.218D-01 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9534334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6764027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3701639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.995309 ------- NpC.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56723E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91967E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8356335E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8356335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1173970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1173970E-02 :DEN : DENSITY INTEGRALS = -21344.432238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.89762 -3.89762 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.27637 -3.89762 -1.37875 v5,v5c,v5x -5.27637 -3.89762 -1.37875 :VZERY:v0,v0c,v0x -0.88480 0.00000 -0.88480 v5,v5c,v5x -0.88480 0.00000 -0.88480 :VZERX:v0,v0c,v0x -0.88480 0.00000 -0.88480 v5,v5c,v5x -0.88480 0.00000 -0.88480 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3920 E(BOTTOM)= -2.706 E(TOP)= -2.078 LOCAL ORBITAL :E1_0001: E( 1)= -0.3890 E(BOTTOM)= -1.120 E(TOP)= 0.342 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)= 0.6300 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)= -0.4300 E(BOTTOM)= -0.430 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3556754 -0.3853919 -0.3853919 -0.3853919 0.1413058 :EIG00006: 0.8023789 0.8023789 0.8023789 0.9077403 1.0208010 :EIG00011: 1.0208010 1.0208010 1.0647190 1.0647190 1.0647190 :EIG00016: 1.2293394 1.2293394 1.2293394 1.2619064 1.2619064 :EIG00021: 1.3139965 1.8009858 2.8770605 2.8770605 2.8770605 :EIG00026: 2.9204962 2.9204962 2.9204962 3.1779733 3.1779733 :EIG00031: 3.3416727 3.5209528 3.5209528 3.5209528 3.8301328 :EIG00036: 3.8301328 3.8301328 3.9300661 3.9300661 4.3679787 :EIG00041: 4.3679787 4.3679787 4.4422960 4.4422960 4.4422960 :EIG00046: 4.6372214 4.6372214 4.6372214 4.6730993 4.9633420 :EIG00051: 4.9633420 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3556754 -2.3556754 -0.8072649 -0.8072649 -0.1995473 -0.1995473 -0.1995473 -0.1995473 0.1413058 0.1413058 0.7979812 0.7979812 0.7979812 0.7979812 0.8064748 0.8064748 0.8976593 0.8976593 1.0191049 1.0191049 1.0248062 1.0248062 1.0248062 1.0248062 1.0522118 1.0522118 1.0522118 1.0522118 1.0822787 1.0822787 1.2288789 1.2288789 1.2288789 1.2288789 1.2419696 1.2419696 1.2643191 1.2643191 1.2643191 1.2643191 1.3139965 1.3139965 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.141306 0.421083 1.00000000 :BAN00011: 11 0.565417 0.818884 1.00000000 :BAN00012: 12 0.565417 0.818884 1.00000000 :BAN00013: 13 0.720246 0.843337 1.00000000 :BAN00014: 14 0.720246 0.843337 1.00000000 :BAN00015: 15 0.729326 0.908170 1.00000000 :BAN00016: 16 0.729326 0.908170 1.00000000 :BAN00017: 17 0.842318 0.935340 0.99222170 :BAN00018: 18 0.842318 0.935340 0.99222170 :BAN00019: 19 0.926837 1.019105 0.50777830 :BAN00020: 20 0.926837 1.019105 0.50777830 :BAN00021: 21 0.939481 1.024806 0.00000000 :BAN00022: 22 0.939481 1.024806 0.00000000 :BAN00023: 23 0.997875 1.024806 0.00000000 :BAN00024: 24 0.997875 1.024806 0.00000000 :BAN00025: 25 1.006358 1.059942 0.00000000 Energy to separate low and high energystates: 0.51542 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43476 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.733962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0710 5.4278 0.8762 3.3499 0.0000 0.0000 0.0000 0.4585 0.4436 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: 1.9833 -2.3011 5.1576 -0.4584 0.0911 0.2502 0.0334 0.2867 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: 0.0878 0.7274 0.2702 0.7870 0.7851 0.7833 3.3165 0.9245 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.352532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5279 2.6889 0.1008 0.0256 0.0000 0.0000 0.0000 0.0669 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: 1.4699 0.2254 0.1363 -0.2493 0.0350 -0.3782 0.0106 -0.4555 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: 0.0580 0.7730 2.5526 0.7705 0.0658 0.8582 0.0150 0.8526 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.154018 :SUM : SUM OF EIGENVALUES = 1.488841013 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.854723886 Ry :2S 001: 2S -1637.603499457 Ry :2PP001: 2P* -1579.225336177 Ry :2P 001: 2P -1282.286712637 Ry :3S 001: 3S -413.971302206 Ry :3PP001: 3P* -387.519930216 Ry :3P 001: 3P -318.906013229 Ry :3DD001: 3D* -277.348133389 Ry :3D 001: 3D -263.517008682 Ry :4S 001: 4S -105.293322094 Ry :4PP001: 4P* -93.359123846 Ry :4P 001: 4P -75.364005075 Ry :4DD001: 4D* -56.457616528 Ry :4D 001: 4D -53.161225390 Ry :5S 001: 5S -22.624456222 Ry :5PP001: 5P* -17.954097374 Ry :5P 001: 5P -13.621674791 Ry :4FF001: 4F* -28.296177299 Ry :4F 001: 4F -27.428904164 Ry :5DD001: 5D* -6.797559530 Ry :5D 001: 5D -6.151088331 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.442175783 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3999.835448 0.000000 7923701.370444 7927701.205891 :RTO002: 2 5.051416 0.000000 122.807225 127.858642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0675049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7320779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3525315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.15211 0.99847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9534334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6764027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3701639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0481149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0135672 :DIS : CHARGE DISTANCE ( 0.0481149 for atom 1 spin 1) 0.0308411 :BIG check (qbig,qrms,qtot) 0.160D-01 0.250D-01 0.308D-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 10.62447 DISTAN 0.0015034 :CHARG: CLM CHARGE TOTAL 16.13960 DISTAN 0.0093758 :REDuction and DMIX in Broyd: 1.0402 0.2000 :INFO : Dynamic rescale 0.172D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.5129 Expected 0.1744 Next 0.2331 All 0.6512 :INFO : Bounds 0.527D-01 0.200D+00 0.429D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 1.716 RED 0.513 PRED 0.174 NEXT 0.233 :INFO : DMIXM and Projections 0.527D-01 0.233D+00 :DIRP : |BROYD|= 0.103D+00 |PRATT|= 0.986D-03 ANGLE= 92.0 DEGREES :DIRB : |BROYD|= 0.157D+00 |PRATT|= 0.218D-01 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9248571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6938993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3812436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.950424 ------- NpC.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.55941E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91176E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8325425E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8325425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1190332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1190332E-02 :DEN : DENSITY INTEGRALS = -21344.165464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.85175 -3.85175 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.22449 -3.85175 -1.37274 v5,v5c,v5x -5.22449 -3.85175 -1.37274 :VZERY:v0,v0c,v0x -0.88170 0.00000 -0.88170 v5,v5c,v5x -0.88170 0.00000 -0.88170 :VZERX:v0,v0c,v0x -0.88170 0.00000 -0.88170 v5,v5c,v5x -0.88170 0.00000 -0.88170 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3950 E(BOTTOM)= -2.710 E(TOP)= -2.080 LOCAL ORBITAL :E1_0001: E( 1)= -0.3930 E(BOTTOM)= -1.126 E(TOP)= 0.340 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)= 0.6250 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3585810 -0.3894635 -0.3894635 -0.3894635 0.1355720 :EIG00006: 0.7981695 0.7981695 0.7981695 0.9040163 1.0184768 :EIG00011: 1.0184768 1.0184768 1.0580239 1.0580239 1.0580239 :EIG00016: 1.2262738 1.2262738 1.2262738 1.2560744 1.2560744 :EIG00021: 1.3075426 1.7940851 2.8709551 2.8709551 2.8709551 :EIG00026: 2.9135719 2.9135719 2.9135719 3.1711949 3.1711949 :EIG00031: 3.3346792 3.5150266 3.5150266 3.5150266 3.8237822 :EIG00036: 3.8237822 3.8237822 3.9245616 3.9245616 4.3615468 :EIG00041: 4.3615468 4.3615468 4.4353043 4.4353043 4.4353043 :EIG00046: 4.6300100 4.6300100 4.6300100 4.6671010 4.9554405 :EIG00051: 4.9554405 4.9927828 4.9927828 4.9927828 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3585810 -2.3585810 -0.8124083 -0.8124083 -0.2041732 -0.2041732 -0.2041732 -0.2041732 0.1355720 0.1355720 0.7939040 0.7939040 0.7939040 0.7939040 0.8020483 0.8020483 0.8941105 0.8941105 1.0166131 1.0166131 1.0223962 1.0223962 1.0223962 1.0223962 1.0455641 1.0455641 1.0455641 1.0455641 1.0755428 1.0755428 1.2257643 1.2257643 1.2257643 1.2257643 1.2389815 1.2389815 1.2584634 1.2584634 1.2584634 1.2584634 1.3075426 1.3075426 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.135572 0.416398 1.00000000 :BAN00011: 11 0.558890 0.812025 1.00000000 :BAN00012: 12 0.558890 0.812025 1.00000000 :BAN00013: 13 0.714522 0.837596 1.00000000 :BAN00014: 14 0.714522 0.837596 1.00000000 :BAN00015: 15 0.723616 0.903715 1.00000000 :BAN00016: 16 0.723616 0.903715 1.00000000 :BAN00017: 17 0.835877 0.932673 0.99096194 :BAN00018: 18 0.835877 0.932673 0.99096194 :BAN00019: 19 0.922790 1.016613 0.50903806 :BAN00020: 20 0.922790 1.016613 0.50903806 :BAN00021: 21 0.936374 1.022396 0.00000000 :BAN00022: 22 0.936374 1.022396 0.00000000 :BAN00023: 23 0.995030 1.022396 0.00000000 :BAN00024: 24 0.995030 1.022396 0.00000000 :BAN00025: 25 1.003633 1.054795 0.00000000 Energy to separate low and high energystates: 0.50889 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43195 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.779893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0713 5.4362 0.8956 3.3677 0.0000 0.0000 0.0000 0.4617 0.4605 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: 1.9832 -2.3038 5.1549 -0.4627 0.0914 0.2450 0.0333 0.2815 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 0.7196 0.2813 0.7828 0.8042 0.7792 3.3344 0.9232 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.393037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5277 2.7261 0.1037 0.0261 0.0000 0.0000 0.0000 0.0675 0.0624 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: 1.4687 0.2200 0.1369 -0.2535 0.0351 -0.3825 0.0106 -0.4600 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: 0.0590 0.7678 2.5892 0.7671 0.0686 0.8528 0.0155 0.8481 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.290310 :SUM : SUM OF EIGENVALUES = 1.567359545 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.859706389 Ry :2S 001: 2S -1637.607835929 Ry :2PP001: 2P* -1579.229831927 Ry :2P 001: 2P -1282.291052839 Ry :3S 001: 3S -413.974537662 Ry :3PP001: 3P* -387.523259092 Ry :3P 001: 3P -318.909164562 Ry :3DD001: 3D* -277.351490992 Ry :3D 001: 3D -263.520308182 Ry :4S 001: 4S -105.295361861 Ry :4PP001: 4P* -93.361181765 Ry :4P 001: 4P -75.365864530 Ry :4DD001: 4D* -56.459507306 Ry :4D 001: 4D -53.163058805 Ry :5S 001: 5S -22.625318410 Ry :5PP001: 5P* -17.954951415 Ry :5P 001: 5P -13.622512186 Ry :4FF001: 4F* -28.298058664 Ry :4F 001: 4F -27.430757810 Ry :5DD001: 5D* -6.798512283 Ry :5D 001: 5D -6.152081651 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443117911 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3998.334834 0.000000 7923703.681668 7927702.016501 :RTO002: 2 5.045671 0.000000 122.804676 127.850348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1173605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7780033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3930371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.28840 0.99710 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9248571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6938993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3812436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0623847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091692 :DIS : CHARGE DISTANCE ( 0.0623847 for atom 1 spin 1) 0.0357769 :BIG check (qbig,qrms,qtot) 0.208D-01 0.315D-01 0.358D-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 10.46531 DISTAN 0.0161152 :CHARG: CLM CHARGE TOTAL 16.13984 DISTAN 0.0113605 :REDuction and DMIX in Broyd: 1.0309 0.2000 :INFO : Dynamic rescale 0.174D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 7.6277 Expected 0.2331 Next 0.1787 All 1.3066 :INFO : Bounds 0.403D-01 0.200D+00 0.560D+00 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 1.744 RED 7.628 PRED 0.233 NEXT 0.179 :INFO : DMIXM and Projections 0.403D-01 0.179D+00 :DIRP : |BROYD|= 0.170D+00 |PRATT|= 0.822D-02 ANGLE= 173.7 DEGREES :DIRB : |BROYD|= 0.220D+00 |PRATT|= 0.218D-01 ANGLE= 123.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9580956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6756709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3662335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.787834 ------- NpC.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.57126E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.92354E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8390542E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8390542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1218333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1218333E-02 :DEN : DENSITY INTEGRALS = -21344.860972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.91754 -3.91754 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.30110 -3.91754 -1.38356 v5,v5c,v5x -5.30110 -3.91754 -1.38356 :VZERY:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 :VZERX:v0,v0c,v0x -0.88611 0.00000 -0.88611 v5,v5c,v5x -0.88611 0.00000 -0.88611 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3865 E(BOTTOM)= -2.701 E(TOP)= -2.072 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.116 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4260 E(BOTTOM)= -0.426 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3500639 -0.3802488 -0.3802488 -0.3802488 0.1448736 :EIG00006: 0.8069361 0.8069361 0.8069361 0.9130762 1.0267051 :EIG00011: 1.0267051 1.0267051 1.0689003 1.0689003 1.0689003 :EIG00016: 1.2342578 1.2342578 1.2342578 1.2663196 1.2663196 :EIG00021: 1.3177205 1.8054552 2.8812789 2.8812789 2.8812789 :EIG00026: 2.9247051 2.9247051 2.9247051 3.1822116 3.1822116 :EIG00031: 3.3458850 3.5256142 3.5256142 3.5256142 3.8341455 :EIG00036: 3.8341455 3.8341455 3.9344023 3.9344023 4.3723370 :EIG00041: 4.3723370 4.3723370 4.4466077 4.4466077 4.4466077 :EIG00046: 4.6414429 4.6414429 4.6414429 4.6773924 4.9672499 :EIG00051: 4.9672499 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3500639 -2.3500639 -0.8019423 -0.8019423 -0.1944946 -0.1944946 -0.1944946 -0.1944946 0.1448736 0.1448736 0.8026651 0.8026651 0.8026651 0.8026651 0.8108758 0.8108758 0.9030632 0.9030632 1.0249451 1.0249451 1.0306341 1.0306341 1.0306341 1.0306341 1.0564097 1.0564097 1.0564097 1.0564097 1.0864448 1.0864448 1.2337653 1.2337653 1.2337653 1.2337653 1.2470110 1.2470110 1.2687243 1.2687243 1.2687243 1.2687243 1.3177205 1.3177205 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.144874 0.424792 1.00000000 :BAN00011: 11 0.569221 0.822994 1.00000000 :BAN00012: 12 0.569221 0.822994 1.00000000 :BAN00013: 13 0.723966 0.847323 1.00000000 :BAN00014: 14 0.723966 0.847323 1.00000000 :BAN00015: 15 0.733022 0.912891 1.00000000 :BAN00016: 16 0.733022 0.912891 1.00000000 :BAN00017: 17 0.846693 0.941107 0.99167565 :BAN00018: 18 0.846693 0.941107 0.99167565 :BAN00019: 19 0.932046 1.024945 0.50832435 :BAN00020: 20 0.932046 1.024945 0.50832435 :BAN00021: 21 0.945127 1.030634 0.00000000 :BAN00022: 22 0.945127 1.030634 0.00000000 :BAN00023: 23 1.003552 1.030634 0.00000000 :BAN00024: 24 1.003552 1.030634 0.00000000 :BAN00025: 25 1.012138 1.064718 0.00000000 Energy to separate low and high energystates: 0.51922 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44047 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.736207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.4229 0.8686 3.3649 0.0000 0.0000 0.0000 0.4562 0.4376 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: 1.9832 -2.2955 5.1564 -0.4533 0.0910 0.2537 0.0333 0.2902 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: 0.0877 0.7164 0.2665 0.7991 0.7776 0.7874 3.3316 0.9286 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.347469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5281 2.6846 0.1000 0.0255 0.0000 0.0000 0.0000 0.0668 0.0590 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: 1.4705 0.2289 0.1366 -0.2446 0.0350 -0.3731 0.0106 -0.4507 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: 0.0576 0.7781 2.5480 0.7736 0.0650 0.8650 0.0149 0.8596 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.141224 :SUM : SUM OF EIGENVALUES = 1.637458920 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.854289087 Ry :2S 001: 2S -1637.602260886 Ry :2PP001: 2P* -1579.224303443 Ry :2P 001: 2P -1282.285479293 Ry :3S 001: 3S -413.968523687 Ry :3PP001: 3P* -387.517286936 Ry :3P 001: 3P -318.903104824 Ry :3DD001: 3D* -277.345536112 Ry :3D 001: 3D -263.514326785 Ry :4S 001: 4S -105.288651780 Ry :4PP001: 4P* -93.354481620 Ry :4P 001: 4P -75.359053618 Ry :4DD001: 4D* -56.452717409 Ry :4D 001: 4D -53.156238243 Ry :5S 001: 5S -22.618014816 Ry :5PP001: 5P* -17.947626768 Ry :5P 001: 5P -13.615118478 Ry :4FF001: 4F* -28.291284184 Ry :4F 001: 4F -27.423967750 Ry :5DD001: 5D* -6.791033634 Ry :5D 001: 5D -6.144573727 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.439310120 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3998.695602 0.000000 7923704.824281 7927703.519883 :RTO002: 2 5.053063 0.000000 122.806066 127.859129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0575284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7343210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3474686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.13932 0.99859 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9580956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6756709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3662335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0477109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0142187 :DIS : CHARGE DISTANCE ( 0.0477109 for atom 1 spin 1) 0.0309648 :BIG check (qbig,qrms,qtot) 0.159D-01 0.249D-01 0.310D-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 10.71833 DISTAN 0.0037555 :CHARG: CLM CHARGE TOTAL 16.13939 DISTAN 0.0094084 :REDuction and DMIX in Broyd: 1.0399 0.2000 :INFO : Dynamic rescale 0.188D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.6083 Expected 0.1787 Next 0.1463 All 0.7640 :INFO : Bounds 0.527D-01 0.200D+00 0.683D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 1.884 RED 0.608 PRED 0.179 NEXT 0.146 :INFO : DMIXM and Projections 0.527D-01 0.146D+00 :DIRP : |BROYD|= 0.111D+00 |PRATT|= 0.271D-02 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.190D+00 |PRATT|= 0.221D-01 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9249087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7002125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3748788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.891464 ------- NpC.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56340E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91473E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8385994E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8385994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1256138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1256138E-02 :DEN : DENSITY INTEGRALS = -21345.334871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.86875 -3.86875 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24674 -3.86875 -1.37799 v5,v5c,v5x -5.24674 -3.86875 -1.37799 :VZERY:v0,v0c,v0x -0.88280 0.00000 -0.88280 v5,v5c,v5x -0.88280 0.00000 -0.88280 :VZERX:v0,v0c,v0x -0.88280 0.00000 -0.88280 v5,v5c,v5x -0.88280 0.00000 -0.88280 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3855 E(BOTTOM)= -2.701 E(TOP)= -2.070 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4340 E(BOTTOM)= -0.434 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3488672 -0.3814038 -0.3814038 -0.3814038 0.1382547 :EIG00006: 0.8041315 0.8041315 0.8041315 0.9130838 1.0293723 :EIG00011: 1.0293723 1.0293723 1.0628112 1.0628112 1.0628112 :EIG00016: 1.2334951 1.2334951 1.2334951 1.2614652 1.2614652 :EIG00021: 1.3106496 1.7996215 2.8758179 2.8758179 2.8758179 :EIG00026: 2.9178762 2.9178762 2.9178762 3.1758973 3.1758973 :EIG00031: 3.3390800 3.5197894 3.5197894 3.5197894 3.8277361 :EIG00036: 3.8277361 3.8277361 3.9291145 3.9291145 4.3665039 :EIG00041: 4.3665039 4.3665039 4.4399498 4.4399498 4.4399498 :EIG00046: 4.6342022 4.6342022 4.6342022 4.6718193 4.9590815 :EIG00051: 4.9590815 4.9964913 4.9964913 4.9964913 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3488672 -2.3488672 -0.8037165 -0.8037165 -0.1964339 -0.1964339 -0.1964339 -0.1964339 0.1382547 0.1382547 0.8003019 0.8003019 0.8003019 0.8003019 0.8074721 0.8074721 0.9034025 0.9034025 1.0272973 1.0272973 1.0330247 1.0330247 1.0330247 1.0330247 1.0504039 1.0504039 1.0504039 1.0504039 1.0802777 1.0802777 1.2328831 1.2328831 1.2328831 1.2328831 1.2466209 1.2466209 1.2638302 1.2638302 1.2638302 1.2638302 1.3106496 1.3106496 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.138255 0.419655 1.00000000 :BAN00011: 11 0.562328 0.816631 1.00000000 :BAN00012: 12 0.562328 0.816631 1.00000000 :BAN00013: 13 0.717669 0.841671 1.00000000 :BAN00014: 14 0.717669 0.841671 1.00000000 :BAN00015: 15 0.726683 0.909361 1.00000000 :BAN00016: 16 0.726683 0.909361 1.00000000 :BAN00017: 17 0.841234 0.943072 0.98920154 :BAN00018: 18 0.841234 0.943072 0.98920154 :BAN00019: 19 0.931304 1.027297 0.51079846 :BAN00020: 20 0.931304 1.027297 0.51079846 :BAN00021: 21 0.946212 1.033025 0.00000000 :BAN00022: 22 0.946212 1.033025 0.00000000 :BAN00023: 23 1.005034 1.033025 0.00000000 :BAN00024: 24 1.005034 1.033025 0.00000000 :BAN00025: 25 1.013874 1.061718 0.00000000 Energy to separate low and high energystates: 0.51233 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44206 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.731903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0708 5.4265 0.8767 3.3489 0.0000 0.0000 0.0000 0.4562 0.4457 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: 1.9829 -2.2943 5.1506 -0.4550 0.0910 0.2474 0.0329 0.2839 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: 0.0879 0.7215 0.2759 0.7910 0.7857 0.7831 3.3160 0.9300 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.378850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5290 2.7125 0.1022 0.0259 0.0000 0.0000 0.0000 0.0674 0.0608 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: 1.4706 0.2224 0.1381 -0.2470 0.0352 -0.3752 0.0107 -0.4528 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 0.7744 2.5744 0.7698 0.0669 0.8616 0.0152 0.8562 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.201174 :SUM : SUM OF EIGENVALUES = 1.654544644 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.849348010 Ry :2S 001: 2S -1637.596585489 Ry :2PP001: 2P* -1579.218808228 Ry :2P 001: 2P -1282.279808855 Ry :3S 001: 3S -413.961766615 Ry :3PP001: 3P* -387.510609964 Ry :3P 001: 3P -318.896294902 Ry :3DD001: 3D* -277.338883167 Ry :3D 001: 3D -263.507624337 Ry :4S 001: 4S -105.281338747 Ry :4PP001: 4P* -93.347180955 Ry :4P 001: 4P -75.351687887 Ry :4DD001: 4D* -56.445366490 Ry :4D 001: 4D -53.148868486 Ry :5S 001: 5S -22.610723634 Ry :5PP001: 5P* -17.940444356 Ry :5P 001: 5P -13.608286022 Ry :4FF001: 4F* -28.283889412 Ry :4F 001: 4F -27.416565262 Ry :5DD001: 5D* -6.784766102 Ry :5D 001: 5D -6.138489982 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443233224 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.260825 0.000000 7923705.476729 7927699.737554 :RTO002: 2 5.054428 0.000000 122.804358 127.858786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0904014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7300051 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3788500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.19926 0.99799 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9249087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7002125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3748788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0222733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030926 :DIS : CHARGE DISTANCE ( 0.0222733 for atom 1 spin 1) 0.0126829 :BIG check (qbig,qrms,qtot) 0.742D-02 0.112D-01 0.127D-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 10.56025 DISTAN 0.0060145 :CHARG: CLM CHARGE TOTAL 16.13972 DISTAN 0.0037386 :REDuction and DMIX in Broyd: 1.0750 0.2000 :INFO : Dynamic rescale 0.195D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.1668 Expected 0.1463 Next 0.3658 All 0.4435 :INFO : Bounds 0.105D+00 0.200D+00 0.273D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 1.950 RED 1.167 PRED 0.146 NEXT 0.366 :INFO : DMIXM and Projections 0.105D+00 0.366D+00 :DIRP : |BROYD|= 0.122D+00 |PRATT|= 0.898D-02 ANGLE= 165.1 DEGREES :DIRB : |BROYD|= 0.154D+00 |PRATT|= 0.196D-01 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9489861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.6858553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3651586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.826534 ------- NpC.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.57110E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.92254E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8418834E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8418834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1263526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1263526E-02 :DEN : DENSITY INTEGRALS = -21345.577103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.91257 -3.91257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.29718 -3.91257 -1.38461 v5,v5c,v5x -5.29718 -3.91257 -1.38461 :VZERY:v0,v0c,v0x -0.88574 0.00000 -0.88574 v5,v5c,v5x -0.88574 0.00000 -0.88574 :VZERX:v0,v0c,v0x -0.88574 0.00000 -0.88574 v5,v5c,v5x -0.88574 0.00000 -0.88574 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3810 E(BOTTOM)= -2.696 E(TOP)= -2.066 LOCAL ORBITAL :E1_0001: E( 1)= -0.3790 E(BOTTOM)= -1.112 E(TOP)= 0.354 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.700 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)= -0.4280 E(BOTTOM)= -0.428 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3448419 -0.3765099 -0.3765099 -0.3765099 0.1442662 :EIG00006: 0.8090886 0.8090886 0.8090886 0.9176512 1.0329201 :EIG00011: 1.0329201 1.0329201 1.0696130 1.0696130 1.0696130 :EIG00016: 1.2375699 1.2375699 1.2375699 1.2676669 1.2676669 :EIG00021: 1.3172418 1.8066075 2.8821779 2.8821779 2.8821779 :EIG00026: 2.9249361 2.9249361 2.9249361 3.1828142 3.1828142 :EIG00031: 3.3461825 3.5262798 3.5262798 3.5262798 3.8343183 :EIG00036: 3.8343183 3.8343183 3.9351439 3.9351439 4.3731989 :EIG00041: 4.3731989 4.3731989 4.4470808 4.4470808 4.4470808 :EIG00046: 4.6415064 4.6415064 4.6415064 4.6781637 4.9668094 :EIG00051: 4.9668094 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 102 WEIGHT= 1.00 EIGENVALUES ARE: -2.3448419 -2.3448419 -0.7976311 -0.7976311 -0.1910437 -0.1910437 -0.1910437 -0.1910437 0.1442662 0.1442662 0.8051727 0.8051727 0.8051727 0.8051727 0.8125931 0.8125931 0.9078436 0.9078436 1.0309660 1.0309660 1.0366324 1.0366324 1.0366324 1.0366324 1.0571724 1.0571724 1.0571724 1.0571724 1.0871089 1.0871089 1.2369941 1.2369941 1.2369941 1.2369941 1.2506537 1.2506537 1.2700485 1.2700485 1.2700485 1.2700485 1.3172418 1.3172418 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.144266 0.424868 1.00000000 :BAN00011: 11 0.568972 0.823742 1.00000000 :BAN00012: 12 0.568972 0.823742 1.00000000 :BAN00013: 13 0.723701 0.847744 1.00000000 :BAN00014: 14 0.723701 0.847744 1.00000000 :BAN00015: 15 0.732701 0.914754 1.00000000 :BAN00016: 16 0.732701 0.914754 1.00000000 :BAN00017: 17 0.847891 0.946882 0.98985448 :BAN00018: 18 0.847891 0.946882 0.98985448 :BAN00019: 19 0.936092 1.030966 0.51014552 :BAN00020: 20 0.936092 1.030966 0.51014552 :BAN00021: 21 0.950361 1.036632 0.00000000 :BAN00022: 22 0.950361 1.036632 0.00000000 :BAN00023: 23 1.008987 1.036632 0.00000000 :BAN00024: 24 1.008987 1.036632 0.00000000 :BAN00025: 25 1.017764 1.067349 0.00000000 Energy to separate low and high energystates: 0.51897 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44599 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.656619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0704 5.4182 0.8607 3.2984 0.0000 0.0000 0.0000 0.4532 0.4320 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: 1.9829 -2.2904 5.1526 -0.4499 0.0908 0.2531 0.0330 0.2895 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: 0.0875 0.7173 0.2656 0.8004 0.7699 0.7878 3.2655 0.9325 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.338249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5290 2.6751 0.0995 0.0254 0.0000 0.0000 0.0000 0.0668 0.0584 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: 1.4715 0.2282 0.1376 -0.2421 0.0352 -0.3700 0.0107 -0.4477 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: 0.0575 0.7792 2.5374 0.7740 0.0643 0.8674 0.0148 0.8615 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.040246 :SUM : SUM OF EIGENVALUES = 1.552579919 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.847674348 Ry :2S 001: 2S -1637.595006508 Ry :2PP001: 2P* -1579.217209806 Ry :2P 001: 2P -1282.278229468 Ry :3S 001: 3S -413.960231037 Ry :3PP001: 3P* -387.509075368 Ry :3P 001: 3P -318.894750440 Ry :3DD001: 3D* -277.337351121 Ry :3D 001: 3D -263.506091359 Ry :4S 001: 4S -105.279610504 Ry :4PP001: 4P* -93.345454410 Ry :4P 001: 4P -75.349924470 Ry :4DD001: 4D* -56.443608214 Ry :4D 001: 4D -53.147101095 Ry :5S 001: 5S -22.608698206 Ry :5PP001: 5P* -17.938382528 Ry :5P 001: 5P -13.606106701 Ry :4FF001: 4F* -28.282148559 Ry :4F 001: 4F -27.414818868 Ry :5DD001: 5D* -6.782412701 Ry :5D 001: 5D -6.136079257 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.440874330 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3995.078783 0.000000 7923705.875452 7927700.954234 :RTO002: 2 5.058322 0.000000 122.805614 127.863936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0453577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6547259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3382493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.03833 0.99961 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9489861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.6858553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3651586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0229244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0206076 :DIS : CHARGE DISTANCE ( 0.0229244 for atom 1 spin 1) 0.0217660 :BIG check (qbig,qrms,qtot) 0.764D-02 0.154D-01 0.218D-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 10.72288 DISTAN 0.0150432 :CHARG: CLM CHARGE TOTAL 16.13942 DISTAN 0.0057995 :REDuction and DMIX in Broyd: 1.0574 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 2.0811 Expected 0.3658 Next 0.1704 All 1.7895 :INFO : Bounds 0.590D-01 0.200D+00 0.587D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 1.931 RED 2.081 PRED 0.366 NEXT 0.170 :INFO : DMIXM and Projections 0.590D-01 0.170D+00 :DIRP : |BROYD|= 0.187D+00 |PRATT|= 0.124D-01 ANGLE= 174.5 DEGREES :DIRB : |BROYD|= 0.235D+00 |PRATT|= 0.196D-01 ANGLE= 137.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9163863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7039624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3796513 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57820.025562 ------- NpC.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.55929E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91074E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8352289E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8352289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1242913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1242913E-02 :DEN : DENSITY INTEGRALS = -21344.761702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.84711 -3.84711 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.22091 -3.84711 -1.37379 v5,v5c,v5x -5.22091 -3.84711 -1.37379 :VZERY:v0,v0c,v0x -0.88136 0.00000 -0.88136 v5,v5c,v5x -0.88136 0.00000 -0.88136 :VZERX:v0,v0c,v0x -0.88136 0.00000 -0.88136 v5,v5c,v5x -0.88136 0.00000 -0.88136 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3905 E(BOTTOM)= -2.706 E(TOP)= -2.075 LOCAL ORBITAL :E1_0001: E( 1)= -0.3890 E(BOTTOM)= -1.122 E(TOP)= 0.344 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)= 0.6300 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)= -0.4380 E(BOTTOM)= -0.438 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3538374 -0.3860506 -0.3860506 -0.3860506 0.1346959 :EIG00006: 0.7999114 0.7999114 0.7999114 0.9080715 1.0240471 :EIG00011: 1.0240471 1.0240471 1.0586401 1.0586401 1.0586401 :EIG00016: 1.2289989 1.2289989 1.2289989 1.2572857 1.2572857 :EIG00021: 1.3068585 1.7950454 2.8716523 2.8716523 2.8716523 :EIG00026: 2.9136291 2.9136291 2.9136291 3.1717221 3.1717221 :EIG00031: 3.3348702 3.5153131 3.5153131 3.5153131 3.8237570 :EIG00036: 3.8237570 3.8237570 3.9250029 3.9250029 4.3623379 :EIG00041: 4.3623379 4.3623379 4.4356432 4.4356432 4.4356432 :EIG00046: 4.6299553 4.6299553 4.6299553 4.6676190 4.9550198 :EIG00051: 4.9550198 4.9924056 4.9924056 4.9924056 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3538374 -2.3538374 -0.8084779 -0.8084779 -0.2010236 -0.2010236 -0.2010236 -0.2010236 0.1346959 0.1346959 0.7959837 0.7959837 0.7959837 0.7959837 0.8033731 0.8033731 0.8983494 0.8983494 1.0220083 1.0220083 1.0277589 1.0277589 1.0277589 1.0277589 1.0462267 1.0462267 1.0462267 1.0462267 1.0761136 1.0761136 1.2284088 1.2284088 1.2284088 1.2284088 1.2420331 1.2420331 1.2596530 1.2596530 1.2596530 1.2596530 1.3068585 1.3068585 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.134696 0.416086 1.00000000 :BAN00011: 11 0.558482 0.812421 1.00000000 :BAN00012: 12 0.558482 0.812421 1.00000000 :BAN00013: 13 0.714023 0.837749 1.00000000 :BAN00014: 14 0.714023 0.837749 1.00000000 :BAN00015: 15 0.723058 0.905259 1.00000000 :BAN00016: 16 0.723058 0.905259 1.00000000 :BAN00017: 17 0.836900 0.937841 0.98952882 :BAN00018: 18 0.836900 0.937841 0.98952882 :BAN00019: 19 0.926413 1.022008 0.51047118 :BAN00020: 20 0.926413 1.022008 0.51047118 :BAN00021: 21 0.941085 1.027759 0.00000000 :BAN00022: 22 0.941085 1.027759 0.00000000 :BAN00023: 23 0.999895 1.027759 0.00000000 :BAN00024: 24 0.999895 1.027759 0.00000000 :BAN00025: 25 1.008691 1.057146 0.00000000 Energy to separate low and high energystates: 0.50848 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43690 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.736098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0709 5.4320 0.8851 3.3391 0.0000 0.0000 0.0000 0.4584 0.4524 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: 1.9830 -2.2992 5.1513 -0.4596 0.0911 0.2440 0.0330 0.2805 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: 0.0879 0.7338 0.2806 0.7841 0.7940 0.7781 3.3061 0.9261 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.386593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5288 2.7193 0.1030 0.0261 0.0000 0.0000 0.0000 0.0676 0.0616 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: 1.4700 0.2190 0.1378 -0.2513 0.0352 -0.3797 0.0107 -0.4573 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 0.7656 2.5815 0.7657 0.0678 0.8564 0.0154 0.8508 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.226057 :SUM : SUM OF EIGENVALUES = 1.539811822 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.854749715 Ry :2S 001: 2S -1637.602257782 Ry :2PP001: 2P* -1579.224409897 Ry :2P 001: 2P -1282.285478647 Ry :3S 001: 3S -413.967899243 Ry :3PP001: 3P* -387.516707157 Ry :3P 001: 3P -318.902453630 Ry :3DD001: 3D* -277.344967686 Ry :3D 001: 3D -263.513730976 Ry :4S 001: 4S -105.287770616 Ry :4PP001: 4P* -93.353606725 Ry :4P 001: 4P -75.358149031 Ry :4DD001: 4D* -56.451818774 Ry :4D 001: 4D -53.155330448 Ry :5S 001: 5S -22.617173283 Ry :5PP001: 5P* -17.946855939 Ry :5P 001: 5P -13.614578301 Ry :4FF001: 4F* -28.290354630 Ry :4F 001: 4F -27.423034905 Ry :5DD001: 5D* -6.790885582 Ry :5D 001: 5D -6.144554974 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.445849902 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3995.111458 0.000000 7923705.133575 7927700.245033 :RTO002: 2 5.052433 0.000000 122.804922 127.857355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1033464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7342027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3865927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.22414 0.99774 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9163863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7039624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3796513 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0225093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0051325 :DIS : CHARGE DISTANCE ( 0.0225093 for atom 1 spin 1) 0.0138209 :BIG check (qbig,qrms,qtot) 0.750D-02 0.115D-01 0.138D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.47255 DISTAN 0.0051911 :CHARG: CLM CHARGE TOTAL 16.13979 DISTAN 0.0039478 :REDuction and DMIX in Broyd: 1.0727 0.2000 :INFO : Dynamic rescale 0.204D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.5397 Expected 0.1704 Next 0.1279 All 0.5616 :INFO : Bounds 0.105D+00 0.200D+00 0.782D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 2.036 RED 0.540 PRED 0.170 NEXT 0.128 :INFO : DMIXM and Projections 0.105D+00 0.128D+00 :DIRP : |BROYD|= 0.124D-01 |PRATT|= 0.806D-02 ANGLE= 118.7 DEGREES :DIRB : |BROYD|= 0.389D-01 |PRATT|= 0.200D-01 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9131677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7083770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3784552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.857883 ------- NpC.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.55899E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90968E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8549386E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8549386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1243670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1243670E-02 :DEN : DENSITY INTEGRALS = -21344.760989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.84508 -3.84508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.21861 -3.84508 -1.37353 v5,v5c,v5x -5.21861 -3.84508 -1.37353 :VZERY:v0,v0c,v0x -0.88116 0.00000 -0.88116 v5,v5c,v5x -0.88116 0.00000 -0.88116 :VZERX:v0,v0c,v0x -0.88116 0.00000 -0.88116 v5,v5c,v5x -0.88116 0.00000 -0.88116 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3895 E(BOTTOM)= -2.705 E(TOP)= -2.074 LOCAL ORBITAL :E1_0001: E( 1)= -0.3880 E(BOTTOM)= -1.122 E(TOP)= 0.346 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)= 0.6300 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)= -0.4380 E(BOTTOM)= -0.438 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3529100 -0.3854322 -0.3854322 -0.3854322 0.1339798 :EIG00006: 0.7998623 0.7998623 0.7998623 0.9089264 1.0250996 :EIG00011: 1.0250996 1.0250996 1.0585532 1.0585532 1.0585532 :EIG00016: 1.2291246 1.2291246 1.2291246 1.2571960 1.2571960 :EIG00021: 1.3063391 1.7950492 2.8715372 2.8715372 2.8715372 :EIG00026: 2.9133469 2.9133469 2.9133469 3.1715263 3.1715263 :EIG00031: 3.3345470 3.5149390 3.5149390 3.5149390 3.8234562 :EIG00036: 3.8234562 3.8234562 3.9246261 3.9246261 4.3622076 :EIG00041: 4.3622076 4.3622076 4.4354908 4.4354908 4.4354908 :EIG00046: 4.6296378 4.6296378 4.6296378 4.6674024 4.9546505 :EIG00051: 4.9546505 4.9919266 4.9919266 4.9919266 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3529100 -2.3529100 -0.8077264 -0.8077264 -0.2004759 -0.2004759 -0.2004759 -0.2004759 0.1339798 0.1339798 0.7960258 0.7960258 0.7960258 0.7960258 0.8032109 0.8032109 0.8992343 0.8992343 1.0230322 1.0230322 1.0287540 1.0287540 1.0287540 1.0287540 1.0461528 1.0461528 1.0461528 1.0461528 1.0760111 1.0760111 1.2285180 1.2285180 1.2285180 1.2285180 1.2422455 1.2422455 1.2595592 1.2595592 1.2595592 1.2595592 1.3063391 1.3063391 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.133980 0.415535 1.00000000 :BAN00011: 11 0.557992 0.812276 1.00000000 :BAN00012: 12 0.557992 0.812276 1.00000000 :BAN00013: 13 0.713426 0.837406 1.00000000 :BAN00014: 14 0.713426 0.837406 1.00000000 :BAN00015: 15 0.722438 0.905129 1.00000000 :BAN00016: 16 0.722438 0.905129 1.00000000 :BAN00017: 17 0.836915 0.938809 0.98899162 :BAN00018: 18 0.836915 0.938809 0.98899162 :BAN00019: 19 0.927011 1.023032 0.51100838 :BAN00020: 20 0.927011 1.023032 0.51100838 :BAN00021: 21 0.941873 1.028754 0.00000000 :BAN00022: 22 0.941873 1.028754 0.00000000 :BAN00023: 23 1.000754 1.028754 0.00000000 :BAN00024: 24 1.000754 1.028754 0.00000000 :BAN00025: 25 1.009530 1.057455 0.00000000 Energy to separate low and high energystates: 0.50799 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43776 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.736000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0708 5.4320 0.8846 3.3395 0.0000 0.0000 0.0000 0.4578 0.4524 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: 1.9829 -2.2983 5.1503 -0.4590 0.0910 0.2433 0.0329 0.2797 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: 0.0879 0.7237 0.2817 0.7884 0.7935 0.7785 3.3067 0.9266 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.393911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5292 2.7260 0.1032 0.0261 0.0000 0.0000 0.0000 0.0676 0.0617 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: 1.4704 0.2182 0.1381 -0.2511 0.0353 -0.3792 0.0107 -0.4568 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 0.7728 2.5879 0.7661 0.0679 0.8576 0.0154 0.8509 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.235700 :SUM : SUM OF EIGENVALUES = 1.562592970 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.856405088 Ry :2S 001: 2S -1637.603661005 Ry :2PP001: 2P* -1579.225879585 Ry :2P 001: 2P -1282.286882944 Ry :3S 001: 3S -413.968723731 Ry :3PP001: 3P* -387.517585854 Ry :3P 001: 3P -318.903220035 Ry :3DD001: 3D* -277.345866641 Ry :3D 001: 3D -263.514595721 Ry :4S 001: 4S -105.287703898 Ry :4PP001: 4P* -93.353552244 Ry :4P 001: 4P -75.357943641 Ry :4DD001: 4D* -56.451638434 Ry :4D 001: 4D -53.155107329 Ry :5S 001: 5S -22.616180781 Ry :5PP001: 5P* -17.945832205 Ry :5P 001: 5P -13.613460845 Ry :4FF001: 4F* -28.290188250 Ry :4F 001: 4F -27.422847136 Ry :5DD001: 5D* -6.789721930 Ry :5D 001: 5D -6.143378219 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.446138814 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.532578 0.000000 7923706.760544 7927701.293122 :RTO002: 2 5.054596 0.000000 122.803164 127.857760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1057694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7341036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3939108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.23378 0.99764 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9131677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7083770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3784552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0184888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0115949 :DIS : CHARGE DISTANCE ( 0.0184888 for atom 1 spin 1) 0.0150418 :BIG check (qbig,qrms,qtot) 0.616D-02 0.109D-01 0.150D-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 10.48096 DISTAN 0.0075310 :CHARG: CLM CHARGE TOTAL 16.13983 DISTAN 0.0037711 :REDuction and DMIX in Broyd: 1.0704 0.2000 :INFO : Dynamic rescale 0.209D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 1.2282 Expected 0.1279 Next 0.0839 All 1.0553 :INFO : Bounds 0.995D-01 0.200D+00 0.119D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 2.085 RED 1.228 PRED 0.128 NEXT 0.084 :INFO : DMIXM and Projections 0.995D-01 0.839D-01 :DIRP : |BROYD|= 0.733D-01 |PRATT|= 0.113D-01 ANGLE= 173.5 DEGREES :DIRB : |BROYD|= 0.899D-01 |PRATT|= 0.201D-01 ANGLE= 151.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9264482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7004536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3730982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.839055 ------- NpC.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56318E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91388E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8612634E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8612634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1245693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1245693E-02 :DEN : DENSITY INTEGRALS = -21344.842449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.86927 -3.86927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24637 -3.86927 -1.37710 v5,v5c,v5x -5.24637 -3.86927 -1.37710 :VZERY:v0,v0c,v0x -0.88278 0.00000 -0.88278 v5,v5c,v5x -0.88278 0.00000 -0.88278 :VZERX:v0,v0c,v0x -0.88278 0.00000 -0.88278 v5,v5c,v5x -0.88278 0.00000 -0.88278 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3875 E(BOTTOM)= -2.703 E(TOP)= -2.072 LOCAL ORBITAL :E1_0001: E( 1)= -0.3860 E(BOTTOM)= -1.120 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3509463 -0.3829262 -0.3829262 -0.3829262 0.1372607 :EIG00006: 0.8024456 0.8024456 0.8024456 0.9112280 1.0267283 :EIG00011: 1.0267283 1.0267283 1.0622293 1.0622293 1.0622293 :EIG00016: 1.2311270 1.2311270 1.2311270 1.2604952 1.2604952 :EIG00021: 1.3099519 1.7986789 2.8750159 2.8750159 2.8750159 :EIG00026: 2.9170559 2.9170559 2.9170559 3.1752918 3.1752918 :EIG00031: 3.3383920 3.5183756 3.5183756 3.5183756 3.8266106 :EIG00036: 3.8266106 3.8266106 3.9279763 3.9279763 4.3658059 :EIG00041: 4.3658059 4.3658059 4.4394817 4.4394817 4.4394817 :EIG00046: 4.6336124 4.6336124 4.6336124 4.6708409 4.9588778 :EIG00051: 4.9588778 4.9958923 4.9958923 4.9958923 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3509463 -2.3509463 -0.8054227 -0.8054227 -0.1978670 -0.1978670 -0.1978670 -0.1978670 0.1372607 0.1372607 0.7985353 0.7985353 0.7985353 0.7985353 0.8058806 0.8058806 0.9014499 0.9014499 1.0247397 1.0247397 1.0304238 1.0304238 1.0304238 1.0304238 1.0498108 1.0498108 1.0498108 1.0498108 1.0797031 1.0797031 1.2305367 1.2305367 1.2305367 1.2305367 1.2442059 1.2442059 1.2628683 1.2628683 1.2628683 1.2628683 1.3099519 1.3099519 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.137261 0.418360 1.00000000 :BAN00011: 11 0.561609 0.816132 1.00000000 :BAN00012: 12 0.561609 0.816132 1.00000000 :BAN00013: 13 0.716704 0.840693 1.00000000 :BAN00014: 14 0.716704 0.840693 1.00000000 :BAN00015: 15 0.725710 0.907994 1.00000000 :BAN00016: 16 0.725710 0.907994 1.00000000 :BAN00017: 17 0.840495 0.940597 0.98933843 :BAN00018: 18 0.840495 0.940597 0.98933843 :BAN00019: 19 0.929419 1.024740 0.51066157 :BAN00020: 20 0.929419 1.024740 0.51066157 :BAN00021: 21 0.943863 1.030424 0.00000000 :BAN00022: 22 0.943863 1.030424 0.00000000 :BAN00023: 23 1.002646 1.030424 0.00000000 :BAN00024: 24 1.002646 1.030424 0.00000000 :BAN00025: 25 1.011369 1.060397 0.00000000 Energy to separate low and high energystates: 0.51161 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.43962 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.719775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0707 5.4279 0.8759 3.3362 0.0000 0.0000 0.0000 0.4565 0.4451 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: 1.9829 -2.2964 5.1516 -0.4564 0.0909 0.2463 0.0329 0.2827 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: 0.0878 0.7158 0.2764 0.7906 0.7850 0.7824 3.3033 0.9278 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.374491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5292 2.7082 0.1018 0.0259 0.0000 0.0000 0.0000 0.0673 0.0605 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: 1.4709 0.2213 0.1379 -0.2485 0.0352 -0.3766 0.0107 -0.4541 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 0.7747 2.5704 0.7695 0.0666 0.8597 0.0152 0.8538 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.177632 :SUM : SUM OF EIGENVALUES = 1.558185294 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.856155078 Ry :2S 001: 2S -1637.603479979 Ry :2PP001: 2P* -1579.225683995 Ry :2P 001: 2P -1282.286701494 Ry :3S 001: 3S -413.968577737 Ry :3PP001: 3P* -387.517440209 Ry :3P 001: 3P -318.903067913 Ry :3DD001: 3D* -277.345722674 Ry :3D 001: 3D -263.514451287 Ry :4S 001: 4S -105.287418788 Ry :4PP001: 4P* -93.353268200 Ry :4P 001: 4P -75.357630671 Ry :4DD001: 4D* -56.451329505 Ry :4D 001: 4D -53.154790271 Ry :5S 001: 5S -22.615631215 Ry :5PP001: 5P* -17.945251635 Ry :5P 001: 5P -13.612781617 Ry :4FF001: 4F* -28.289890316 Ry :4F 001: 4F -27.422544801 Ry :5DD001: 5D* -6.788907781 Ry :5D 001: 5D -6.142520212 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.444542030 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3995.311909 0.000000 7923707.100905 7927702.412814 :RTO002: 2 5.056552 0.000000 122.803414 127.859966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0833465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7178808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3744910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.17572 0.99823 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9264482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7004536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3730982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012808 :DIS : CHARGE DISTANCE ( 0.0134590 for atom 1 spin 1) 0.0073699 :BIG check (qbig,qrms,qtot) 0.449D-02 0.676D-02 0.737D-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 10.57233 DISTAN 0.0021168 :CHARG: CLM CHARGE TOTAL 16.13967 DISTAN 0.0025897 :REDuction and DMIX in Broyd: 1.0854 0.2000 :INFO : Dynamic rescale 0.229D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.5247 Expected 0.0839 Next 0.1479 All 0.5745 :INFO : Bounds 0.173D+00 0.200D+00 0.676D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 2.287 RED 0.525 PRED 0.084 NEXT 0.148 :INFO : DMIXM and Projections 0.173D+00 0.148D+00 :DIRP : |BROYD|= 0.166D-01 |PRATT|= 0.609D-02 ANGLE= 161.7 DEGREES :DIRB : |BROYD|= 0.292D-01 |PRATT|= 0.207D-01 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9255077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7021703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3723220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.893999 ------- NpC.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56371E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91416E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8700059E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8700059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1257856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1257856E-02 :DEN : DENSITY INTEGRALS = -21345.087016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87154 -3.87154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24944 -3.87154 -1.37790 v5,v5c,v5x -5.24944 -3.87154 -1.37790 :VZERY:v0,v0c,v0x -0.88291 0.00000 -0.88291 v5,v5c,v5x -0.88291 0.00000 -0.88291 :VZERX:v0,v0c,v0x -0.88291 0.00000 -0.88291 v5,v5c,v5x -0.88291 0.00000 -0.88291 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3855 E(BOTTOM)= -2.701 E(TOP)= -2.070 LOCAL ORBITAL :E1_0001: E( 1)= -0.3850 E(BOTTOM)= -1.118 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3491879 -0.3815148 -0.3815148 -0.3815148 0.1377030 :EIG00006: 0.8035020 0.8035020 0.8035020 0.9128927 1.0287509 :EIG00011: 1.0287509 1.0287509 1.0629737 1.0629737 1.0629737 :EIG00016: 1.2325007 1.2325007 1.2325007 1.2613452 1.2613452 :EIG00021: 1.3104536 1.7996597 2.8757281 2.8757281 2.8757281 :EIG00026: 2.9178201 2.9178201 2.9178201 3.1759499 3.1759499 :EIG00031: 3.3390608 3.5192711 3.5192711 3.5192711 3.8274861 :EIG00036: 3.8274861 3.8274861 3.9285537 3.9285537 4.3665650 :EIG00041: 4.3665650 4.3665650 4.4400335 4.4400335 4.4400335 :EIG00046: 4.6342494 4.6342494 4.6342494 4.6716352 4.9593751 :EIG00051: 4.9593751 4.9964520 4.9964520 4.9964520 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3491879 -2.3491879 -0.8038798 -0.8038798 -0.1965223 -0.1965223 -0.1965223 -0.1965223 0.1377030 0.1377030 0.7996738 0.7996738 0.7996738 0.7996738 0.8068371 0.8068371 0.9031629 0.9031629 1.0267191 1.0267191 1.0323977 1.0323977 1.0323977 1.0323977 1.0505631 1.0505631 1.0505631 1.0505631 1.0804387 1.0804387 1.2318933 1.2318933 1.2318933 1.2318933 1.2456468 1.2456468 1.2637142 1.2637142 1.2637142 1.2637142 1.3104536 1.3104536 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.137703 0.418961 1.00000000 :BAN00011: 11 0.562139 0.816833 1.00000000 :BAN00012: 12 0.562139 0.816833 1.00000000 :BAN00013: 13 0.717213 0.841373 1.00000000 :BAN00014: 14 0.717213 0.841373 1.00000000 :BAN00015: 15 0.726207 0.908904 1.00000000 :BAN00016: 16 0.726207 0.908904 1.00000000 :BAN00017: 17 0.841357 0.942519 0.98900383 :BAN00018: 18 0.841357 0.942519 0.98900383 :BAN00019: 19 0.930951 1.026719 0.51099617 :BAN00020: 20 0.930951 1.026719 0.51099617 :BAN00021: 21 0.945651 1.032398 0.00000000 :BAN00022: 22 0.945651 1.032398 0.00000000 :BAN00023: 23 1.004477 1.032398 0.00000000 :BAN00024: 24 1.004477 1.032398 0.00000000 :BAN00025: 25 1.013230 1.061591 0.00000000 Energy to separate low and high energystates: 0.51214 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44147 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.720501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0706 5.4255 0.8716 3.3438 0.0000 0.0000 0.0000 0.4550 0.4415 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: 1.9829 -2.2947 5.1507 -0.4551 0.0909 0.2468 0.0328 0.2831 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: 0.0877 0.7170 0.2748 0.7915 0.7807 0.7831 3.3110 0.9287 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.368683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5292 2.7027 0.1015 0.0258 0.0000 0.0000 0.0000 0.0673 0.0602 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: 1.4711 0.2217 0.1381 -0.2473 0.0352 -0.3753 0.0107 -0.4528 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 0.7750 2.5646 0.7701 0.0663 0.8617 0.0152 0.8547 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.167075 :SUM : SUM OF EIGENVALUES = 1.583701645 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.853456025 Ry :2S 001: 2S -1637.600667689 Ry :2PP001: 2P* -1579.222900403 Ry :2P 001: 2P -1282.283890297 Ry :3S 001: 3S -413.965621694 Ry :3PP001: 3P* -387.514491909 Ry :3P 001: 3P -318.900111936 Ry :3DD001: 3D* -277.342777049 Ry :3D 001: 3D -263.511500847 Ry :4S 001: 4S -105.284522440 Ry :4PP001: 4P* -93.350371949 Ry :4P 001: 4P -75.354747706 Ry :4DD001: 4D* -56.448444201 Ry :4D 001: 4D -53.151908141 Ry :5S 001: 5S -22.612839683 Ry :5PP001: 5P* -17.942481087 Ry :5P 001: 5P -13.610078362 Ry :4FF001: 4F* -28.286987917 Ry :4F 001: 4F -27.419644473 Ry :5DD001: 5D* -6.786307277 Ry :5D 001: 5D -6.139952867 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443970636 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.469899 0.000000 7923707.024455 7927701.494354 :RTO002: 2 5.056668 0.000000 122.802706 127.859374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0778709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7186053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3686833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.16516 0.99833 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9255077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7021703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3723220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0130223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027475 :DIS : CHARGE DISTANCE ( 0.0130223 for atom 1 spin 1) 0.0078849 :BIG check (qbig,qrms,qtot) 0.434D-02 0.665D-02 0.788D-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 10.58950 DISTAN 0.0013852 :CHARG: CLM CHARGE TOTAL 16.13969 DISTAN 0.0025719 :REDuction and DMIX in Broyd: 1.0844 0.2000 :INFO : Dynamic rescale 0.226D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8410 Expected 0.1479 Next 0.1242 All 0.9690 :INFO : Bounds 0.179D+00 0.200D+00 0.805D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 2.265 RED 0.841 PRED 0.148 NEXT 0.124 :INFO : DMIXM and Projections 0.179D+00 0.124D+00 :DIRP : |BROYD|= 0.756D-01 |PRATT|= 0.407D-02 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.109D+00 |PRATT|= 0.207D-01 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9070178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7159348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3770474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.890643 ------- NpC.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.55884E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.90850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8904183E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8904183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270248E-02 :DEN : DENSITY INTEGRALS = -21345.181475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.84299 -3.84299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.21692 -3.84299 -1.37393 v5,v5c,v5x -5.21692 -3.84299 -1.37393 :VZERY:v0,v0c,v0x -0.88094 0.00000 -0.88094 v5,v5c,v5x -0.88094 0.00000 -0.88094 :VZERX:v0,v0c,v0x -0.88094 0.00000 -0.88094 v5,v5c,v5x -0.88094 0.00000 -0.88094 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3860 E(BOTTOM)= -2.702 E(TOP)= -2.070 LOCAL ORBITAL :E1_0001: E( 1)= -0.3860 E(BOTTOM)= -1.120 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4400 E(BOTTOM)= -0.440 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3499118 -0.3832847 -0.3832847 -0.3832847 0.1333929 :EIG00006: 0.8008590 0.8008590 0.8008590 0.9116536 1.0286179 :EIG00011: 1.0286179 1.0286179 1.0589641 1.0589641 1.0589641 :EIG00016: 1.2307660 1.2307660 1.2307660 1.2578245 1.2578245 :EIG00021: 1.3059770 1.7956396 2.8720608 2.8720608 2.8720608 :EIG00026: 2.9133247 2.9133247 2.9133247 3.1718329 3.1718329 :EIG00031: 3.3346173 3.5151379 3.5151379 3.5151379 3.8230555 :EIG00036: 3.8230555 3.8230555 3.9249268 3.9249268 4.3626139 :EIG00041: 4.3626139 4.3626139 4.4358795 4.4358795 4.4358795 :EIG00046: 4.6296180 4.6296180 4.6296180 4.6677704 4.9543961 :EIG00051: 4.9543961 4.9915785 4.9915785 4.9915785 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3499118 -2.3499118 -0.8052410 -0.8052410 -0.1985002 -0.1985002 -0.1985002 -0.1985002 0.1333929 0.1333929 0.7972315 0.7972315 0.7972315 0.7972315 0.8039482 0.8039482 0.9020599 0.9020599 1.0264544 1.0264544 1.0321414 1.0321414 1.0321414 1.0321414 1.0465944 1.0465944 1.0465944 1.0465944 1.0763893 1.0763893 1.2301142 1.2301142 1.2301142 1.2301142 1.2440914 1.2440914 1.2601759 1.2601759 1.2601759 1.2601759 1.3059770 1.3059770 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.133393 0.415358 1.00000000 :BAN00011: 11 0.557718 0.812547 1.00000000 :BAN00012: 12 0.557718 0.812547 1.00000000 :BAN00013: 13 0.713053 0.837504 1.00000000 :BAN00014: 14 0.713053 0.837504 1.00000000 :BAN00015: 15 0.722026 0.905705 1.00000000 :BAN00016: 16 0.722026 0.905705 1.00000000 :BAN00017: 17 0.837581 0.942103 0.98855022 :BAN00018: 18 0.837581 0.942103 0.98855022 :BAN00019: 19 0.929337 1.026454 0.51144978 :BAN00020: 20 0.929337 1.026454 0.51144978 :BAN00021: 21 0.944785 1.032141 0.00000000 :BAN00022: 22 0.944785 1.032141 0.00000000 :BAN00023: 23 1.003806 1.032141 0.00000000 :BAN00024: 24 1.003806 1.032141 0.00000000 :BAN00025: 25 1.012628 1.058971 0.00000000 Energy to separate low and high energystates: 0.50772 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44083 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.753320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0707 5.4316 0.8829 3.3591 0.0000 0.0000 0.0000 0.4570 0.4516 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: 1.9827 -2.2954 5.1480 -0.4571 0.0909 0.2426 0.0326 0.2789 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: 0.0879 0.7321 0.2836 0.7834 0.7920 0.7789 3.3264 0.9290 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.408266 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5300 2.7391 0.1036 0.0262 0.0000 0.0000 0.0000 0.0679 0.0619 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: 1.4711 0.2175 0.1388 -0.2497 0.0353 -0.3774 0.0107 -0.4551 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: 0.0589 0.7707 2.6003 0.7664 0.0682 0.8582 0.0155 0.8523 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.272732 :SUM : SUM OF EIGENVALUES = 1.682614347 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.851557343 Ry :2S 001: 2S -1637.598619747 Ry :2PP001: 2P* -1579.220887595 Ry :2P 001: 2P -1282.281843385 Ry :3S 001: 3S -413.963443712 Ry :3PP001: 3P* -387.512316833 Ry :3P 001: 3P -318.897944258 Ry :3DD001: 3D* -277.340602196 Ry :3D 001: 3D -263.509324303 Ry :4S 001: 4S -105.282593071 Ry :4PP001: 4P* -93.348440407 Ry :4P 001: 4P -75.352860149 Ry :4DD001: 4D* -56.446547906 Ry :4D 001: 4D -53.150023126 Ry :5S 001: 5S -22.611180655 Ry :5PP001: 5P* -17.940860306 Ry :5P 001: 5P -13.608582648 Ry :4FF001: 4F* -28.285060436 Ry :4F 001: 4F -27.417723467 Ry :5DD001: 5D* -6.785014793 Ry :5D 001: 5D -6.138727456 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.446376220 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3992.858445 0.000000 7923706.669038 7927699.527483 :RTO002: 2 5.058620 0.000000 122.801183 127.859803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1111259 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7514196 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.4082658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.27081 0.99727 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9070178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7159348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3770474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0250063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0237365 :DIS : CHARGE DISTANCE ( 0.0250063 for atom 1 spin 1) 0.0243714 :BIG check (qbig,qrms,qtot) 0.834D-02 0.172D-01 0.244D-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 10.50013 DISTAN 0.0158375 :CHARG: CLM CHARGE TOTAL 16.13992 DISTAN 0.0060082 :REDuction and DMIX in Broyd: 1.0524 0.2000 :INFO : Dynamic rescale 0.204D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 8.2517 Expected 0.1242 Next 0.0276 All 3.0698 :INFO : Bounds 0.893D-01 0.200D+00 0.362D+01 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 2.043 RED 8.252 PRED 0.124 NEXT 0.028 :INFO : DMIXM and Projections 0.893D-01 0.276D-01 :DIRP : |BROYD|= 0.693D-01 |PRATT|= 0.210D-01 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.929D-01 |PRATT|= 0.317D-01 ANGLE= 157.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9223149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7054925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3721926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.745593 ------- NpC.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56334E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91342E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8826190E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8826190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1269991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1269991E-02 :DEN : DENSITY INTEGRALS = -21345.242153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.86897 -3.86897 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24674 -3.86897 -1.37777 v5,v5c,v5x -5.24674 -3.86897 -1.37777 :VZERY:v0,v0c,v0x -0.88271 0.00000 -0.88271 v5,v5c,v5x -0.88271 0.00000 -0.88271 :VZERX:v0,v0c,v0x -0.88271 0.00000 -0.88271 v5,v5c,v5x -0.88271 0.00000 -0.88271 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3845 E(BOTTOM)= -2.700 E(TOP)= -2.069 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3483154 -0.3809758 -0.3809758 -0.3809758 0.1371915 :EIG00006: 0.8036092 0.8036092 0.8036092 0.9136389 1.0298323 :EIG00011: 1.0298323 1.0298323 1.0628227 1.0628227 1.0628227 :EIG00016: 1.2328818 1.2328818 1.2328818 1.2613015 1.2613015 :EIG00021: 1.3100061 1.7996346 2.8756190 2.8756190 2.8756190 :EIG00026: 2.9175692 2.9175692 2.9175692 3.1757626 3.1757626 :EIG00031: 3.3387717 3.5190536 3.5190536 3.5190536 3.8272990 :EIG00036: 3.8272990 3.8272990 3.9283613 3.9283613 4.3664210 :EIG00041: 4.3664210 4.3664210 4.4398449 4.4398449 4.4398449 :EIG00046: 4.6339110 4.6339110 4.6339110 4.6714465 4.9589583 :EIG00051: 4.9589583 4.9960326 4.9960326 4.9960326 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3483154 -2.3483154 -0.8032101 -0.8032101 -0.1960509 -0.1960509 -0.1960508 -0.1960508 0.1371915 0.1371915 0.7998629 0.7998629 0.7998629 0.7998629 0.8068438 0.8068438 0.9039529 0.9039529 1.0277600 1.0277600 1.0334291 1.0334291 1.0334291 1.0334291 1.0504241 1.0504241 1.0504241 1.0504241 1.0802752 1.0802752 1.2322572 1.2322572 1.2322572 1.2322572 1.2461011 1.2461011 1.2636655 1.2636655 1.2636655 1.2636655 1.3100061 1.3100061 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.137191 0.418612 1.00000000 :BAN00011: 11 0.561733 0.816621 1.00000000 :BAN00012: 12 0.561733 0.816621 1.00000000 :BAN00013: 13 0.716785 0.841116 1.00000000 :BAN00014: 14 0.716785 0.841116 1.00000000 :BAN00015: 15 0.725765 0.908850 1.00000000 :BAN00016: 16 0.725765 0.908850 1.00000000 :BAN00017: 17 0.841302 0.943513 0.98870289 :BAN00018: 18 0.841302 0.943513 0.98870289 :BAN00019: 19 0.931557 1.027760 0.51129711 :BAN00020: 20 0.931557 1.027760 0.51129711 :BAN00021: 21 0.946498 1.033429 0.00000000 :BAN00022: 22 0.946498 1.033429 0.00000000 :BAN00023: 23 1.005373 1.033429 0.00000000 :BAN00024: 24 1.005373 1.033429 0.00000000 :BAN00025: 25 1.014149 1.061875 0.00000000 Energy to separate low and high energystates: 0.51173 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44238 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.711718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0705 5.4268 0.8738 3.3316 0.0000 0.0000 0.0000 0.4554 0.4435 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: 1.9828 -2.2938 5.1498 -0.4546 0.0908 0.2463 0.0328 0.2825 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: 0.0877 0.7139 0.2769 0.7929 0.7830 0.7830 3.2988 0.9300 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.381140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5297 2.7143 0.1019 0.0259 0.0000 0.0000 0.0000 0.0674 0.0606 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: 1.4714 0.2212 0.1384 -0.2471 0.0353 -0.3749 0.0107 -0.4524 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: 0.0583 0.7751 2.5759 0.7698 0.0667 0.8618 0.0152 0.8559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.177745 :SUM : SUM OF EIGENVALUES = 1.609929559 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.851250549 Ry :2S 001: 2S -1637.598434688 Ry :2PP001: 2P* -1579.220673694 Ry :2P 001: 2P -1282.281657754 Ry :3S 001: 3S -413.963418774 Ry :3PP001: 3P* -387.512281107 Ry :3P 001: 3P -318.897924569 Ry :3DD001: 3D* -277.340563469 Ry :3D 001: 3D -263.509292222 Ry :4S 001: 4S -105.282601213 Ry :4PP001: 4P* -93.348447320 Ry :4P 001: 4P -75.352868898 Ry :4DD001: 4D* -56.446556120 Ry :4D 001: 4D -53.150032159 Ry :5S 001: 5S -22.611141461 Ry :5PP001: 5P* -17.940798362 Ry :5P 001: 5P -13.608446058 Ry :4FF001: 4F* -28.285079240 Ry :4F 001: 4F -27.417742281 Ry :5DD001: 5D* -6.784749875 Ry :5D 001: 5D -6.138420031 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.444457089 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3993.839142 0.000000 7923706.654237 7927700.493378 :RTO002: 2 5.058862 0.000000 122.802261 127.861122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0848677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7098212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3811395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.17583 0.99823 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9223149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7054925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3721926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0068142 :DIS : CHARGE DISTANCE ( 0.0068142 for atom 2 spin 1) 0.0052827 :BIG check (qbig,qrms,qtot) 0.227D-02 0.389D-02 0.528D-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 10.58947 DISTAN 0.0033411 :CHARG: CLM CHARGE TOTAL 16.13973 DISTAN 0.0013064 :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.196D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.2142 Expected 0.0276 Next 0.0893 All 0.2147 :INFO : Bounds 0.179D+00 0.200D+00 0.112D+01 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 1.963 RED 0.214 PRED 0.028 NEXT 0.089 :INFO : DMIXM and Projections 0.179D+00 0.893D-01 :DIRP : |BROYD|= 0.499D-02 |PRATT|= 0.851D-02 ANGLE= 176.2 DEGREES :DIRB : |BROYD|= 0.933D-02 |PRATT|= 0.134D-01 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9236886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7042949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3720165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.869179 ------- NpC.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56365E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91381E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8833080E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8833080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270806E-02 :DEN : DENSITY INTEGRALS = -21345.186380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87100 -3.87100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24901 -3.87100 -1.37801 v5,v5c,v5x -5.24901 -3.87100 -1.37801 :VZERY:v0,v0c,v0x -0.88285 0.00000 -0.88285 v5,v5c,v5x -0.88285 0.00000 -0.88285 :VZERX:v0,v0c,v0x -0.88285 0.00000 -0.88285 v5,v5c,v5x -0.88285 0.00000 -0.88285 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3845 E(BOTTOM)= -2.700 E(TOP)= -2.069 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3485608 -0.3810700 -0.3810700 -0.3810700 0.1374850 :EIG00006: 0.8036497 0.8036497 0.8036497 0.9134435 1.0294759 :EIG00011: 1.0294759 1.0294759 1.0630283 1.0630283 1.0630283 :EIG00016: 1.2327866 1.2327866 1.2327866 1.2614500 1.2614500 :EIG00021: 1.3103023 1.7997869 2.8757890 2.8757890 2.8757890 :EIG00026: 2.9178140 2.9178140 2.9178140 3.1759866 3.1759866 :EIG00031: 3.3390271 3.5192629 3.5192629 3.5192629 3.8275126 :EIG00036: 3.8275126 3.8275126 3.9285432 3.9285432 4.3666265 :EIG00041: 4.3666265 4.3666265 4.4400720 4.4400720 4.4400720 :EIG00046: 4.6341892 4.6341892 4.6341892 4.6716386 4.9592897 :EIG00051: 4.9592897 4.9963431 4.9963431 4.9963431 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3485608 -2.3485608 -0.8033616 -0.8033616 -0.1961160 -0.1961160 -0.1961160 -0.1961160 0.1374850 0.1374850 0.7998707 0.7998707 0.7998707 0.7998707 0.8069242 0.8069242 0.9037367 0.9037367 1.0274228 1.0274228 1.0330925 1.0330925 1.0330925 1.0330925 1.0506247 1.0506247 1.0506247 1.0506247 1.0804859 1.0804859 1.2321690 1.2321690 1.2321690 1.2321690 1.2459780 1.2459780 1.2638162 1.2638162 1.2638162 1.2638162 1.3103023 1.3103023 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.137485 0.418824 1.00000000 :BAN00011: 11 0.562015 0.816856 1.00000000 :BAN00012: 12 0.562015 0.816856 1.00000000 :BAN00013: 13 0.717054 0.841327 1.00000000 :BAN00014: 14 0.717054 0.841327 1.00000000 :BAN00015: 15 0.726038 0.908968 1.00000000 :BAN00016: 16 0.726038 0.908968 1.00000000 :BAN00017: 17 0.841465 0.943197 0.98881639 :BAN00018: 18 0.841465 0.943197 0.98881639 :BAN00019: 19 0.931415 1.027423 0.51118361 :BAN00020: 20 0.931415 1.027423 0.51118361 :BAN00021: 21 0.946247 1.033093 0.00000000 :BAN00022: 22 0.946247 1.033093 0.00000000 :BAN00023: 23 1.005099 1.033093 0.00000000 :BAN00024: 24 1.005099 1.033093 0.00000000 :BAN00025: 25 1.013863 1.061881 0.00000000 Energy to separate low and high energystates: 0.51201 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44210 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.713421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0706 5.4254 0.8713 3.3371 0.0000 0.0000 0.0000 0.4548 0.4415 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: 1.9828 -2.2941 5.1502 -0.4547 0.0908 0.2465 0.0328 0.2828 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: 0.0877 0.7171 0.2752 0.7915 0.7805 0.7829 3.3043 0.9295 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.372469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5294 2.7062 0.1016 0.0258 0.0000 0.0000 0.0000 0.0673 0.0603 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: 1.4713 0.2215 0.1383 -0.2471 0.0353 -0.3750 0.0107 -0.4525 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: 0.0581 0.7748 2.5680 0.7699 0.0664 0.8616 0.0152 0.8555 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.164836 :SUM : SUM OF EIGENVALUES = 1.588442828 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.851906586 Ry :2S 001: 2S -1637.599121838 Ry :2PP001: 2P* -1579.221352995 Ry :2P 001: 2P -1282.282344711 Ry :3S 001: 3S -413.964157462 Ry :3PP001: 3P* -387.513015791 Ry :3P 001: 3P -318.898666270 Ry :3DD001: 3D* -277.341296759 Ry :3D 001: 3D -263.510028001 Ry :4S 001: 4S -105.283371056 Ry :4PP001: 4P* -93.349216383 Ry :4P 001: 4P -75.353639534 Ry :4DD001: 4D* -56.447325467 Ry :4D 001: 4D -53.150801685 Ry :5S 001: 5S -22.611856223 Ry :5PP001: 5P* -17.941501419 Ry :5P 001: 5P -13.609112276 Ry :4FF001: 4F* -28.285848850 Ry :4F 001: 4F -27.418511945 Ry :5DD001: 5D* -6.785366699 Ry :5D 001: 5D -6.139021054 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.444238124 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.155598 0.000000 7923706.690715 7927700.846313 :RTO002: 2 5.057704 0.000000 122.802378 127.860082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0789273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7115243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3724685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.16292 0.99836 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9236886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7042949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3720165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003677 :DIS : CHARGE DISTANCE ( 0.0058021 for atom 1 spin 1) 0.0030849 :BIG check (qbig,qrms,qtot) 0.193D-02 0.291D-02 0.308D-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 10.59613 DISTAN 0.0013555 :CHARG: CLM CHARGE TOTAL 16.13971 DISTAN 0.0011335 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.191D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.6773 Expected 0.0893 Next 0.0835 All 0.7230 :INFO : Bounds 0.247D+00 0.200D+00 0.120D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.908 RED 0.677 PRED 0.089 NEXT 0.083 :INFO : DMIXM and Projections 0.200D+00 0.835D-01 :DIRP : |BROYD|= 0.398D-02 |PRATT|= 0.375D-02 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.614D-02 |PRATT|= 0.107D-01 ANGLE= 78.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9229463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7045588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3724949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.890713 ------- NpC.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56339E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91359E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8834159E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8834159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1271132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1271132E-02 :DEN : DENSITY INTEGRALS = -21345.148549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.86963 -3.86963 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.24744 -3.86963 -1.37781 v5,v5c,v5x -5.24744 -3.86963 -1.37781 :VZERY:v0,v0c,v0x -0.88276 0.00000 -0.88276 v5,v5c,v5x -0.88276 0.00000 -0.88276 :VZERX:v0,v0c,v0x -0.88276 0.00000 -0.88276 v5,v5c,v5x -0.88276 0.00000 -0.88276 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3855 E(BOTTOM)= -2.701 E(TOP)= -2.070 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4360 E(BOTTOM)= -0.436 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3488616 -0.3813514 -0.3813514 -0.3813514 0.1373139 :EIG00006: 0.8034246 0.8034246 0.8034246 0.9131262 1.0291482 :EIG00011: 1.0291482 1.0291482 1.0627733 1.0627733 1.0627733 :EIG00016: 1.2325478 1.2325478 1.2325478 1.2612083 1.2612083 :EIG00021: 1.3100968 1.7994840 2.8755368 2.8755368 2.8755368 :EIG00026: 2.9175508 2.9175508 2.9175508 3.1757357 3.1757357 :EIG00031: 3.3387789 3.5190245 3.5190245 3.5190245 3.8272384 :EIG00036: 3.8272384 3.8272384 3.9283142 3.9283142 4.3663827 :EIG00041: 4.3663827 4.3663827 4.4397966 4.4397966 4.4397966 :EIG00046: 4.6339410 4.6339410 4.6339410 4.6714003 4.9590412 :EIG00051: 4.9590412 4.9961025 4.9961025 4.9961025 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3488616 -2.3488616 -0.8036505 -0.8036505 -0.1963936 -0.1963936 -0.1963936 -0.1963936 0.1373139 0.1373139 0.7996364 0.7996364 0.7996364 0.7996364 0.8067104 0.8067104 0.9034170 0.9034170 1.0270968 1.0270968 1.0327703 1.0327703 1.0327703 1.0327703 1.0503691 1.0503691 1.0503691 1.0503691 1.0802316 1.0802316 1.2319318 1.2319318 1.2319318 1.2319318 1.2457314 1.2457314 1.2635745 1.2635745 1.2635745 1.2635745 1.3100968 1.3100968 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.137314 0.418658 1.00000000 :BAN00011: 11 0.561804 0.816595 1.00000000 :BAN00012: 12 0.561804 0.816595 1.00000000 :BAN00013: 13 0.716872 0.841114 1.00000000 :BAN00014: 14 0.716872 0.841114 1.00000000 :BAN00015: 15 0.725859 0.908749 1.00000000 :BAN00016: 16 0.725859 0.908749 1.00000000 :BAN00017: 17 0.841197 0.942874 0.98885034 :BAN00018: 18 0.841197 0.942874 0.98885034 :BAN00019: 19 0.931116 1.027097 0.51114966 :BAN00020: 20 0.931116 1.027097 0.51114966 :BAN00021: 21 0.945935 1.032770 0.00000000 :BAN00022: 22 0.945935 1.032770 0.00000000 :BAN00023: 23 1.004787 1.032770 0.00000000 :BAN00024: 24 1.004787 1.032770 0.00000000 :BAN00025: 25 1.013552 1.061602 0.00000000 Energy to separate low and high energystates: 0.51180 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44179 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.717972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0706 5.4263 0.8736 3.3385 0.0000 0.0000 0.0000 0.4553 0.4433 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: 1.9828 -2.2944 5.1502 -0.4550 0.0908 0.2464 0.0328 0.2827 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: 0.0877 0.7155 0.2760 0.7914 0.7828 0.7830 3.3057 0.9297 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.377551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5295 2.7109 0.1019 0.0259 0.0000 0.0000 0.0000 0.0674 0.0605 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: 1.4712 0.2213 0.1382 -0.2473 0.0353 -0.3752 0.0107 -0.4527 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: 0.0583 0.7744 2.5727 0.7696 0.0666 0.8616 0.0152 0.8555 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.178788 :SUM : SUM OF EIGENVALUES = 1.602664420 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.852336789 Ry :2S 001: 2S -1637.599545367 Ry :2PP001: 2P* -1579.221777855 Ry :2P 001: 2P -1282.282768352 Ry :3S 001: 3S -413.964581416 Ry :3PP001: 3P* -387.513439373 Ry :3P 001: 3P -318.899091244 Ry :3DD001: 3D* -277.341719903 Ry :3D 001: 3D -263.510451426 Ry :4S 001: 4S -105.283811429 Ry :4PP001: 4P* -93.349656476 Ry :4P 001: 4P -75.354080954 Ry :4DD001: 4D* -56.447765966 Ry :4D 001: 4D -53.151242305 Ry :5S 001: 5S -22.612268546 Ry :5PP001: 5P* -17.941909451 Ry :5P 001: 5P -13.609507018 Ry :4FF001: 4F* -28.286286947 Ry :4F 001: 4F -27.418950141 Ry :5DD001: 5D* -6.785746757 Ry :5D 001: 5D -6.139396535 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.444302352 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.164907 0.000000 7923706.726493 7927700.891400 :RTO002: 2 5.057987 0.000000 122.802485 127.860472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0832457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7160757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3775507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.17687 0.99822 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9229463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7045588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3724949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038454 :DIS : CHARGE DISTANCE ( 0.0083449 for atom 1 spin 1) 0.0060951 :BIG check (qbig,qrms,qtot) 0.278D-02 0.459D-02 0.610D-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 10.59072 DISTAN 0.0036184 :CHARG: CLM CHARGE TOTAL 16.13971 DISTAN 0.0016814 :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.187D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 2.1594 Expected 0.0835 Next 0.0330 All 1.6700 :INFO : Bounds 0.120D+00 0.200D+00 0.303D+01 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 1.874 RED 2.159 PRED 0.083 NEXT 0.033 :INFO : DMIXM and Projections 0.120D+00 0.330D-01 :DIRP : |BROYD|= 0.169D-01 |PRATT|= 0.590D-02 ANGLE= 177.6 DEGREES :DIRB : |BROYD|= 0.243D-01 |PRATT|= 0.107D-01 ANGLE= 158.7 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9272112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7015520 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3712367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.871728 ------- NpC.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56459E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91492E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8817635E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8817635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270127E-02 :DEN : DENSITY INTEGRALS = -21345.122948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87666 -3.87666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25546 -3.87666 -1.37880 v5,v5c,v5x -5.25546 -3.87666 -1.37880 :VZERY:v0,v0c,v0x -0.88324 0.00000 -0.88324 v5,v5c,v5x -0.88324 0.00000 -0.88324 :VZERX:v0,v0c,v0x -0.88324 0.00000 -0.88324 v5,v5c,v5x -0.88324 0.00000 -0.88324 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3850 E(BOTTOM)= -2.700 E(TOP)= -2.070 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4340 E(BOTTOM)= -0.434 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3486478 -0.3808873 -0.3808873 -0.3808873 0.1383186 :EIG00006: 0.8040485 0.8040485 0.8040485 0.9134566 1.0292081 :EIG00011: 1.0292081 1.0292081 1.0637616 1.0637616 1.0637616 :EIG00016: 1.2329477 1.2329477 1.2329477 1.2620735 1.2620735 :EIG00021: 1.3111620 1.8004725 2.8764591 2.8764591 2.8764591 :EIG00026: 2.9186415 2.9186415 2.9186415 3.1767670 3.1767670 :EIG00031: 3.3398546 3.5200068 3.5200068 3.5200068 3.8283098 :EIG00036: 3.8283098 3.8283098 3.9292374 3.9292374 4.3673565 :EIG00041: 4.3673565 4.3673565 4.4408772 4.4408772 4.4408772 :EIG00046: 4.6350655 4.6350655 4.6350655 4.6723138 4.9602616 :EIG00051: 4.9602616 4.9972800 4.9972800 4.9972800 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3486478 -2.3486478 -0.8032822 -0.8032822 -0.1958810 -0.1958810 -0.1958809 -0.1958809 0.1383186 0.1383186 0.8002152 0.8002152 0.8002152 0.8002152 0.8073891 0.8073891 0.9037140 0.9037140 1.0271890 1.0271890 1.0328576 1.0328576 1.0328576 1.0328576 1.0513489 1.0513489 1.0513490 1.0513490 1.0812282 1.0812282 1.2323419 1.2323419 1.2323419 1.2323419 1.2460923 1.2460923 1.2644437 1.2644437 1.2644437 1.2644437 1.3111620 1.3111620 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.138319 0.419490 1.00000000 :BAN00011: 11 0.562860 0.817648 1.00000000 :BAN00012: 12 0.562860 0.817648 1.00000000 :BAN00013: 13 0.717851 0.842035 1.00000000 :BAN00014: 14 0.717851 0.842035 1.00000000 :BAN00015: 15 0.726841 0.909497 1.00000000 :BAN00016: 16 0.726841 0.909497 1.00000000 :BAN00017: 17 0.842127 0.943003 0.98904647 :BAN00018: 18 0.842127 0.943003 0.98904647 :BAN00019: 19 0.931531 1.027189 0.51095353 :BAN00020: 20 0.931531 1.027189 0.51095353 :BAN00021: 21 0.946168 1.032858 0.00000000 :BAN00022: 22 0.946168 1.032858 0.00000000 :BAN00023: 23 1.004973 1.032858 0.00000000 :BAN00024: 24 1.004973 1.032858 0.00000000 :BAN00025: 25 1.013719 1.062258 0.00000000 Energy to separate low and high energystates: 0.51286 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44197 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.710974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0705 5.4250 0.8712 3.3352 0.0000 0.0000 0.0000 0.4550 0.4413 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: 1.9829 -2.2942 5.1509 -0.4544 0.0908 0.2473 0.0328 0.2836 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: 0.0877 0.7194 0.2741 0.7916 0.7804 0.7832 3.3024 0.9296 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.369882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5294 2.7039 0.1014 0.0258 0.0000 0.0000 0.0000 0.0673 0.0601 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: 1.4713 0.2223 0.1381 -0.2467 0.0352 -0.3747 0.0107 -0.4522 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: 0.0581 0.7750 2.5658 0.7702 0.0662 0.8618 0.0151 0.8557 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.156936 :SUM : SUM OF EIGENVALUES = 1.585482806 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.852822474 Ry :2S 001: 2S -1637.600063739 Ry :2PP001: 2P* -1579.222288420 Ry :2P 001: 2P -1282.283286539 Ry :3S 001: 3S -413.965135565 Ry :3PP001: 3P* -387.513991897 Ry :3P 001: 3P -318.899644647 Ry :3DD001: 3D* -277.342271961 Ry :3D 001: 3D -263.511004481 Ry :4S 001: 4S -105.284333649 Ry :4PP001: 4P* -93.350178766 Ry :4P 001: 4P -75.354595522 Ry :4DD001: 4D* -56.448281365 Ry :4D 001: 4D -53.151755521 Ry :5S 001: 5S -22.612702610 Ry :5PP001: 5P* -17.942330295 Ry :5P 001: 5P -13.609885526 Ry :4FF001: 4F* -28.286806793 Ry :4F 001: 4F -27.419468747 Ry :5DD001: 5D* -6.786064216 Ry :5D 001: 5D -6.139694142 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443817600 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.584501 0.000000 7923706.832586 7927701.417086 :RTO002: 2 5.057866 0.000000 122.802836 127.860701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0760606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7090794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3698815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.15502 0.99844 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9272112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7015520 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3712367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010378 :DIS : CHARGE DISTANCE ( 0.0062260 for atom 1 spin 1) 0.0036319 :BIG check (qbig,qrms,qtot) 0.208D-02 0.316D-02 0.363D-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 10.61447 DISTAN 0.0009003 :CHARG: CLM CHARGE TOTAL 16.13966 DISTAN 0.0012442 :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.200D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.5520 Expected 0.0330 Next 0.0465 All 0.6212 :INFO : Bounds 0.200D+00 0.200D+00 0.215D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.997 RED 0.552 PRED 0.033 NEXT 0.047 :INFO : DMIXM and Projections 0.200D+00 0.465D-01 :DIRP : |BROYD|= 0.526D-02 |PRATT|= 0.261D-02 ANGLE= 169.5 DEGREES :DIRB : |BROYD|= 0.633D-02 |PRATT|= 0.113D-01 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9280360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3708851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.900230 ------- NpC.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56493E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91526E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8820576E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8820576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270497E-02 :DEN : DENSITY INTEGRALS = -21345.140744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87847 -3.87847 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25759 -3.87847 -1.37911 v5,v5c,v5x -5.25759 -3.87847 -1.37911 :VZERY:v0,v0c,v0x -0.88336 0.00000 -0.88336 v5,v5c,v5x -0.88336 0.00000 -0.88336 :VZERX:v0,v0c,v0x -0.88336 0.00000 -0.88336 v5,v5c,v5x -0.88336 0.00000 -0.88336 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3845 E(BOTTOM)= -2.700 E(TOP)= -2.069 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4340 E(BOTTOM)= -0.434 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3484161 -0.3806341 -0.3806341 -0.3806341 0.1385929 :EIG00006: 0.8042995 0.8042995 0.8042995 0.9137017 1.0294307 :EIG00011: 1.0294307 1.0294307 1.0640643 1.0640643 1.0640643 :EIG00016: 1.2331805 1.2331805 1.2331805 1.2623614 1.2623614 :EIG00021: 1.3114547 1.8007986 2.8767561 2.8767561 2.8767561 :EIG00026: 2.9189684 2.9189684 2.9189684 3.1770816 3.1770816 :EIG00031: 3.3401689 3.5203210 3.5203210 3.5203210 3.8286458 :EIG00036: 3.8286458 3.8286458 3.9295378 3.9295378 4.3676582 :EIG00041: 4.3676582 4.3676582 4.4412080 4.4412080 4.4412080 :EIG00046: 4.6353881 4.6353881 4.6353881 4.6726063 4.9605921 :EIG00051: 4.9605921 4.9976074 4.9976074 4.9976074 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3484161 -2.3484161 -0.8030371 -0.8030371 -0.1956235 -0.1956235 -0.1956235 -0.1956235 0.1385929 0.1385929 0.8004645 0.8004645 0.8004645 0.8004645 0.8076424 0.8076424 0.9039566 0.9039566 1.0274143 1.0274143 1.0330813 1.0330813 1.0330813 1.0330813 1.0516510 1.0516510 1.0516510 1.0516510 1.0815316 1.0815316 1.2325753 1.2325753 1.2325753 1.2325753 1.2463233 1.2463233 1.2647321 1.2647321 1.2647321 1.2647321 1.3114547 1.3114547 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.138593 0.419740 1.00000000 :BAN00011: 11 0.563156 0.817961 1.00000000 :BAN00012: 12 0.563156 0.817961 1.00000000 :BAN00013: 13 0.718127 0.842315 1.00000000 :BAN00014: 14 0.718127 0.842315 1.00000000 :BAN00015: 15 0.727117 0.909759 1.00000000 :BAN00016: 16 0.727117 0.909759 1.00000000 :BAN00017: 17 0.842427 0.943232 0.98906295 :BAN00018: 18 0.842427 0.943232 0.98906295 :BAN00019: 19 0.931787 1.027414 0.51093705 :BAN00020: 20 0.931787 1.027414 0.51093705 :BAN00021: 21 0.946407 1.033081 0.00000000 :BAN00022: 22 0.946407 1.033081 0.00000000 :BAN00023: 23 1.005205 1.033081 0.00000000 :BAN00024: 24 1.005205 1.033081 0.00000000 :BAN00025: 25 1.013951 1.062532 0.00000000 Energy to separate low and high energystates: 0.51316 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44220 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.706841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0705 5.4245 0.8702 3.3326 0.0000 0.0000 0.0000 0.4548 0.4404 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: 1.9829 -2.2939 5.1509 -0.4542 0.0908 0.2476 0.0328 0.2839 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: 0.0877 0.7207 0.2736 0.7917 0.7793 0.7833 3.2998 0.9298 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.368375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5294 2.7026 0.1013 0.0258 0.0000 0.0000 0.0000 0.0672 0.0600 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: 1.4713 0.2226 0.1381 -0.2465 0.0352 -0.3744 0.0107 -0.4518 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: 0.0581 0.7752 2.5645 0.7703 0.0661 0.8621 0.0151 0.8558 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.149121 :SUM : SUM OF EIGENVALUES = 1.580933695 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.852710910 Ry :2S 001: 2S -1637.599937520 Ry :2PP001: 2P* -1579.222165779 Ry :2P 001: 2P -1282.283160479 Ry :3S 001: 3S -413.964988415 Ry :3PP001: 3P* -387.513846455 Ry :3P 001: 3P -318.899496188 Ry :3DD001: 3D* -277.342126897 Ry :3D 001: 3D -263.510858387 Ry :4S 001: 4S -105.284169535 Ry :4PP001: 4P* -93.350014933 Ry :4P 001: 4P -75.354429000 Ry :4DD001: 4D* -56.448115157 Ry :4D 001: 4D -53.151588494 Ry :5S 001: 5S -22.612516566 Ry :5PP001: 5P* -17.942143188 Ry :5P 001: 5P -13.609694958 Ry :4FF001: 4F* -28.286639791 Ry :4F 001: 4F -27.419301346 Ry :5DD001: 5D* -6.785869827 Ry :5D 001: 5D -6.139498479 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443686096 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.649302 0.000000 7923706.879449 7927701.528751 :RTO002: 2 5.057892 0.000000 122.802907 127.860799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0738846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7049464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3683752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.14721 0.99852 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9280360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3708851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019192 :DIS : CHARGE DISTANCE ( 0.0039445 for atom 1 spin 1) 0.0029318 :BIG check (qbig,qrms,qtot) 0.131D-02 0.219D-02 0.293D-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 10.62117 DISTAN 0.0002011 :CHARG: CLM CHARGE TOTAL 16.13965 DISTAN 0.0008614 :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.208D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5144 Expected 0.0465 Next 0.0749 All 0.6742 :INFO : Bounds 0.297D+00 0.200D+00 0.134D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.085 RED 0.514 PRED 0.047 NEXT 0.075 :INFO : DMIXM and Projections 0.200D+00 0.749D-01 :DIRP : |BROYD|= 0.557D-02 |PRATT|= 0.609D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.719D-02 |PRATT|= 0.764D-02 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9288275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7005852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3705873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.909661 ------- NpC.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56529E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91564E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8815159E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8815159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1270811E-02 :DEN : DENSITY INTEGRALS = -21345.173466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.88035 -3.88035 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25982 -3.88035 -1.37947 v5,v5c,v5x -5.25982 -3.88035 -1.37947 :VZERY:v0,v0c,v0x -0.88349 0.00000 -0.88349 v5,v5c,v5x -0.88349 0.00000 -0.88349 :VZERX:v0,v0c,v0x -0.88349 0.00000 -0.88349 v5,v5c,v5x -0.88349 0.00000 -0.88349 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3845 E(BOTTOM)= -2.700 E(TOP)= -2.069 LOCAL ORBITAL :E1_0001: E( 1)= -0.3830 E(BOTTOM)= -1.116 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4340 E(BOTTOM)= -0.434 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3481045 -0.3803184 -0.3803184 -0.3803184 0.1389158 :EIG00006: 0.8046193 0.8046193 0.8046193 0.9140216 1.0297509 :EIG00011: 1.0297509 1.0297509 1.0644005 1.0644005 1.0644005 :EIG00016: 1.2335035 1.2335035 1.2335035 1.2626938 1.2626938 :EIG00021: 1.3117867 1.8011707 2.8770983 2.8770983 2.8770983 :EIG00026: 2.9193375 2.9193375 2.9193375 3.1774324 3.1774324 :EIG00031: 3.3405209 3.5206964 3.5206964 3.5206964 3.8290337 :EIG00036: 3.8290337 3.8290337 3.9298999 3.9298999 4.3679962 :EIG00041: 4.3679962 4.3679962 4.4415787 4.4415787 4.4415787 :EIG00046: 4.6357466 4.6357466 4.6357466 4.6729497 4.9609440 :EIG00051: 4.9609440 4.9979686 4.9979686 4.9979686 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3481045 -2.3481045 -0.8027247 -0.8027247 -0.1953067 -0.1953067 -0.1953067 -0.1953067 0.1389158 0.1389158 0.8007848 0.8007848 0.8007848 0.8007848 0.8079616 0.8079616 0.9042769 0.9042769 1.0277347 1.0277347 1.0334015 1.0334015 1.0334015 1.0334015 1.0519869 1.0519869 1.0519869 1.0519869 1.0818680 1.0818680 1.2328982 1.2328982 1.2328982 1.2328982 1.2466455 1.2466455 1.2650646 1.2650646 1.2650646 1.2650646 1.3117867 1.3117867 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.138916 0.420049 1.00000000 :BAN00011: 11 0.563491 0.818305 1.00000000 :BAN00012: 12 0.563491 0.818305 1.00000000 :BAN00013: 13 0.718450 0.842642 1.00000000 :BAN00014: 14 0.718450 0.842642 1.00000000 :BAN00015: 15 0.727439 0.910081 1.00000000 :BAN00016: 16 0.727439 0.910081 1.00000000 :BAN00017: 17 0.842766 0.943554 0.98907317 :BAN00018: 18 0.842766 0.943554 0.98907317 :BAN00019: 19 0.932115 1.027735 0.51092683 :BAN00020: 20 0.932115 1.027735 0.51092683 :BAN00021: 21 0.946734 1.033402 0.00000000 :BAN00022: 22 0.946734 1.033402 0.00000000 :BAN00023: 23 1.005526 1.033402 0.00000000 :BAN00024: 24 1.005526 1.033402 0.00000000 :BAN00025: 25 1.014274 1.062862 0.00000000 Energy to separate low and high energystates: 0.51349 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44252 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.699502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0705 5.4242 0.8692 3.3267 0.0000 0.0000 0.0000 0.4546 0.4395 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: 1.9829 -2.2936 5.1509 -0.4539 0.0908 0.2479 0.0328 0.2842 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: 0.0877 0.7208 0.2732 0.7919 0.7783 0.7837 3.2938 0.9298 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.366537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5294 2.7010 0.1011 0.0257 0.0000 0.0000 0.0000 0.0672 0.0598 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: 1.4713 0.2229 0.1381 -0.2462 0.0352 -0.3741 0.0107 -0.4515 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: 0.0580 0.7763 2.5629 0.7706 0.0659 0.8629 0.0151 0.8556 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.137516 :SUM : SUM OF EIGENVALUES = 1.571396870 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.852425417 Ry :2S 001: 2S -1637.599629437 Ry :2PP001: 2P* -1579.221863259 Ry :2P 001: 2P -1282.282852667 Ry :3S 001: 3S -413.964651349 Ry :3PP001: 3P* -387.513511442 Ry :3P 001: 3P -318.899158097 Ry :3DD001: 3D* -277.341792310 Ry :3D 001: 3D -263.510522572 Ry :4S 001: 4S -105.283824799 Ry :4PP001: 4P* -93.349670442 Ry :4P 001: 4P -75.354083978 Ry :4DD001: 4D* -56.447770167 Ry :4D 001: 4D -53.151243287 Ry :5S 001: 5S -22.612169956 Ry :5PP001: 5P* -17.941797968 Ry :5P 001: 5P -13.609353938 Ry :4FF001: 4F* -28.286292796 Ry :4F 001: 4F -27.418954280 Ry :5DD001: 5D* -6.785534634 Ry :5D 001: 5D -6.139165060 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443481975 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.616923 0.000000 7923706.905232 7927701.522155 :RTO002: 2 5.057984 0.000000 122.802989 127.860974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0714576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.6976074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3665368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.13560 0.99863 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9288275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7005852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3705873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030949 :DIS : CHARGE DISTANCE ( 0.0030949 for atom 2 spin 1) 0.0027228 :BIG check (qbig,qrms,qtot) 0.103D-02 0.194D-02 0.272D-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 10.62794 DISTAN 0.0019691 :CHARG: CLM CHARGE TOTAL 16.13964 DISTAN 0.0006390 :REDuction and DMIX in Broyd: 1.0946 0.2000 :INFO : Dynamic rescale 0.201D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 6.9420 Expected 0.0749 Next 0.0695 All 1.0549 :INFO : Bounds 0.190D+00 0.200D+00 0.144D+01 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 2.009 RED 6.942 PRED 0.075 NEXT 0.069 :INFO : DMIXM and Projections 0.190D+00 0.695D-01 :DIRP : |BROYD|= 0.570D-02 |PRATT|= 0.544D-02 ANGLE= 176.5 DEGREES :DIRB : |BROYD|= 0.865D-02 |PRATT|= 0.764D-02 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9273058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7016819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3710123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.925281 ------- NpC.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.44863 9.44863 9.44863 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 210.88568 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Np VCOUL-ZERO = 0.56489E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.91520E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8824180E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8824180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1271283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1271283E-02 :DEN : DENSITY INTEGRALS = -21345.190329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.87800 -3.87800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.25716 -3.87800 -1.37916 v5,v5c,v5x -5.25716 -3.87800 -1.37916 :VZERY:v0,v0c,v0x -0.88332 0.00000 -0.88332 v5,v5c,v5x -0.88332 0.00000 -0.88332 :VZERX:v0,v0c,v0x -0.88332 0.00000 -0.88332 v5,v5c,v5x -0.88332 0.00000 -0.88332 ------- NpC.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Np :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)= -2.3845 E(BOTTOM)= -2.700 E(TOP)= -2.069 LOCAL ORBITAL :E1_0001: E( 1)= -0.3840 E(BOTTOM)= -1.118 E(TOP)= 0.350 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6950 E(BOTTOM)= 0.695 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)= -0.4340 E(BOTTOM)= -0.434 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= 8.82 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -2.3481172 -0.3804299 -0.3804299 -0.3804299 0.1385891 :EIG00006: 0.8044433 0.8044433 0.8044433 0.9139676 1.0298013 :EIG00011: 1.0298013 1.0298013 1.0640851 1.0640851 1.0640851 :EIG00016: 1.2334163 1.2334163 1.2334163 1.2624238 1.2624238 :EIG00021: 1.3114399 1.8008635 2.8768100 2.8768100 2.8768100 :EIG00026: 2.9189891 2.9189891 2.9189891 3.1771009 3.1771009 :EIG00031: 3.3401716 3.5203955 3.5203955 3.5203955 3.8286944 :EIG00036: 3.8286944 3.8286944 3.9296131 3.9296131 4.3676854 :EIG00041: 4.3676854 4.3676854 4.4412342 4.4412342 4.4412342 :EIG00046: 4.6353820 4.6353820 4.6353820 4.6726554 4.9605392 :EIG00051: 4.9605392 4.9975830 4.9975830 4.9975830 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- NpC.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= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3481172 -2.3481172 -0.8027974 -0.8027974 -0.1954370 -0.1954370 -0.1954370 -0.1954370 0.1385891 0.1385891 0.8006269 0.8006269 0.8006269 0.8006269 0.8077636 0.8077636 0.9042360 0.9042360 1.0277725 1.0277725 1.0334409 1.0334409 1.0334409 1.0334409 1.0516749 1.0516749 1.0516749 1.0516749 1.0815494 1.0815494 1.2328070 1.2328070 1.2328070 1.2328070 1.2465738 1.2465738 1.2647930 1.2647930 1.2647930 1.2647930 1.3114399 1.3114399 ******************************************************** ------- NpC.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00010: 10 0.138589 0.419789 1.00000000 :BAN00011: 11 0.563146 0.817965 1.00000000 :BAN00012: 12 0.563146 0.817965 1.00000000 :BAN00013: 13 0.718134 0.842351 1.00000000 :BAN00014: 14 0.718134 0.842351 1.00000000 :BAN00015: 15 0.727121 0.909858 1.00000000 :BAN00016: 16 0.727121 0.909858 1.00000000 :BAN00017: 17 0.842476 0.943575 0.98898949 :BAN00018: 18 0.842476 0.943575 0.98898949 :BAN00019: 19 0.932025 1.027773 0.51101051 :BAN00020: 20 0.932025 1.027773 0.51101051 :BAN00021: 21 0.946715 1.033441 0.00000000 :BAN00022: 22 0.946715 1.033441 0.00000000 :BAN00023: 23 1.005526 1.033441 0.00000000 :BAN00024: 24 1.005526 1.033441 0.00000000 :BAN00025: 25 1.014280 1.062677 0.00000000 Energy to separate low and high energystates: 0.51315 :NLDA : NUMBER OF ELECTRONS = 19.000 :FLDA : F E R M I - ENERGY = 1.44253 :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 = 19.000 :FER : F E R M I - ENERGY = 0.93146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 11.703747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.0706 5.4250 0.8710 3.3282 0.0000 0.0000 0.0000 0.4550 0.4410 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: 1.9829 -2.2936 5.1507 -0.4540 0.0908 0.2476 0.0328 0.2839 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: 0.0877 0.7207 0.2743 0.7916 0.7801 0.7834 3.2953 0.9304 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.374375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.5295 2.7084 0.1014 0.0258 0.0000 0.0000 0.0000 0.0672 0.0601 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: 1.4713 0.2226 0.1381 -0.2463 0.0352 -0.3742 0.0107 -0.4517 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: 0.0581 0.7749 2.5703 0.7702 0.0661 0.8623 0.0151 0.8562 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.155124 :SUM : SUM OF EIGENVALUES = 1.595347751 ---------- Eorb.dat -------------- :EORB 0.0 ------- NpC.scfc -------- 1.ATOM Np 21 CORE STATES :1S 001: 1S -8737.852178357 Ry :2S 001: 2S -1637.599366390 Ry :2PP001: 2P* -1579.221604183 Ry :2P 001: 2P -1282.282589732 Ry :3S 001: 3S -413.964368050 Ry :3PP001: 3P* -387.513229231 Ry :3P 001: 3P -318.898874797 Ry :3DD001: 3D* -277.341510493 Ry :3D 001: 3D -263.510240077 Ry :4S 001: 4S -105.283550715 Ry :4PP001: 4P* -93.349396390 Ry :4P 001: 4P -75.353812382 Ry :4DD001: 4D* -56.447498306 Ry :4D 001: 4D -53.150972097 Ry :5S 001: 5S -22.611924991 Ry :5PP001: 5P* -17.941558063 Ry :5P 001: 5P -13.609130280 Ry :4FF001: 4F* -28.286018800 Ry :4F 001: 4F -27.418680687 Ry :5DD001: 5D* -6.785335168 Ry :5D 001: 5D -6.138973461 Ry 2.ATOM C 1 CORE STATES :1S 002: 1S -18.443605179 Ry ------- NpC.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 3994.549488 0.000000 7923706.874555 7927701.424043 :RTO002: 2 5.058214 0.000000 122.802831 127.861045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.0769822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.7018516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3743750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.15321 0.99845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.9273058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.7016819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3710123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025556 :DIS : CHARGE DISTANCE ( 0.0025556 for atom 2 spin 1) 0.0015031 :BIG check (qbig,qrms,qtot) 0.852D-03 0.130D-02 0.150D-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 10.62040 DISTAN 0.0009012 :CHARG: CLM CHARGE TOTAL 16.13966 DISTAN 0.0004519 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.193D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.5956 Expected 0.0695 Next 0.1187 All 0.5987 :INFO : Bounds 0.317D+00 0.200D+00 0.843D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.925 RED 0.596 PRED 0.069 NEXT 0.119 :INFO : DMIXM and Projections 0.200D+00 0.119D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.252D-02 ANGLE= 168.0 DEGREES :DIRB : |BROYD|= 0.434D-02 |PRATT|= 0.472D-02 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.9280406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.7010947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3708647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -57819.898221